2,9-Bis(4-methylphenyl)anthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline-1,3,8,10(2H,9H)-tetrone (C₃₈H₂₂N₂O₄) - excitons of #2140

Calculation?

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XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV]? -50920.90

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-11 01:47:55

Added? 2026-09-15 08:01:06

Legacy ID? None

System?

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Full Name 2,9-Bis(4-methylphenyl)anthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline-1,3,8,10(2H,9H)-tetrone

Short Name CID122580

PubChem CID 122580

Formula C₃₈H₂₂N₂O₄

Mass 570.6 u

Point Group? C_2v

Orientation? yz

Aliases 2,9-Bis(4-methylphenyl)isoquinolino[4',5',6':6,5,10]anthra[2,1,9-def]isoquinoline-1,3,8,10(2H,9H)-tetrone
2,9-Bis(p-tolyl)anthra(2,1,9-def:6,5,10-d'e'f')diisoquinoline-1,3,8,10(2H,9H)-tetrone
7,18-bis(4-methylphenyl)-7,18-diazaheptacyclo[14.6.2.2^{2,5}.0^{3,12}.0^{4,9}.0^{13,23}.0^{20,24}]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
Anthra(2,1,9-def:6,5,10-d'e'f')diisoquinoline-1,3,8,10(2H,9H)-tetrone, 2,9-bis(4-methylphenyl)-
Anthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline-1,3,8,10(2H,9H)-tetrone, 2,9-bis(4-methylphenyl)-