5,10-bis[4-(N-phenylanilino)phenyl]tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,9,11,13-heptaen-8-one

C51H36N2O — CID 141410478

IUPAC5,10-bis[4-(N-phenylanilino)phenyl]tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,9,11,13-heptaen-8-one
SMILESO=c1cc(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)c2ccccc2c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc12
InChIInChI=1S/C51H36N2O/c54-51-36-49(38-27-32-45(33-28-38)53(42-19-9-3-10-20-42)43-21-11-4-12-22-43)47-24-14-13-23-46(47)48-34-29-39(35-50(48)51)37-25-30-44(31-26-37)52(40-15-5-1-6-16-40)41-17-7-2-8-18-41/h1-36H
InChIKeyNNMQYCGVXNNPHX-UHFFFAOYSA-N
MW692.86 g/mol
LogP13.63
Rot. Bonds8

About 5,10-bis[4-(N-phenylanilino)phenyl]tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,9,11,13-heptaen-8-one

5,10-bis[4-(N-phenylanilino)phenyl]tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,9,11,13-heptaen-8-one (PubChem CID 141410478) has the molecular formula C51H36N2O and a molecular weight of 692.86 g/mol. Its IUPAC name is 5,10-bis[4-(N-phenylanilino)phenyl]tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,9,11,13-heptaen-8-one.

Molecular Properties

Compound Name5,10-bis[4-(N-phenylanilino)phenyl]tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,9,11,13-heptaen-8-one
PubChem CID141410478
Molecular FormulaC51H36N2O
Molecular Weight692.86 g/mol
Exact Mass692.28
IUPAC Name5,10-bis[4-(N-phenylanilino)phenyl]tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,9,11,13-heptaen-8-one
SMILESO=c1cc(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)c2ccccc2c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc12
InChIInChI=1S/C51H36N2O/c54-51-36-49(38-27-32-45(33-28-38)53(42-19-9-3-10-20-42)43-21-11-4-12-22-43)47-24-14-13-23-46(47)48-34-29-39(35-50(48)51)37-25-30-44(31-26-37)52(40-15-5-1-6-16-40)41-17-7-2-8-18-41/h1-36H
InChIKeyNNMQYCGVXNNPHX-UHFFFAOYSA-N
XLogP13.63
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.86
LogP ≤ 513.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

7-[3-(N-phenylanilino)phenyl]-N,N-bis(4-phenylphenyl)triphenylen-2-amine
CID 88884899
N-[4-(4-phenylphenyl)phenyl]-N-[4-[4-[4-(4-phenylphenyl)-N-triphenylen-2-ylanilino]phenyl]phenyl]triphenylen-2-amine;N-phenyl-N-[4-[4-[4-(4-phenylphenyl)-N-triphenylen-2-ylanilino]phenyl]phenyl]triphenylen-2-amine
CID 157494706
N-phenyl-N-[4-[4-[4-(4-phenylphenyl)-N-triphenylen-2-ylanilino]phenyl]phenyl]triphenylen-2-amine
CID 58362096
N-(4-phenanthren-2-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-4-phenylaniline
CID 155304054
N,N-diphenyl-4-(3,4,7-triphenyltriphenylen-1-yl)aniline
CID 59308653
N,N-diphenyl-4-(6-picen-2-ylnaphthalen-2-yl)aniline
CID 58511216
4-[26,44-bis[4-(N-phenylanilino)phenyl]-3,18,21,36,39,54-hexazatridecacyclo[36.16.0.02,19.04,17.05,10.011,16.020,37.022,35.023,28.029,34.040,53.041,46.047,52]tetrapentaconta-1(54),2,4(17),5(10),6,8,11,13,15,18,20,22(35),23(28),24,26,29,31,33,36,38,40(53),41(46),42,44,47,49,51-heptacosaen-8-yl]-N,N-diphenylaniline
CID 102314208
N-(4-phenanthren-9-ylphenyl)-N-phenyltriphenylen-2-amine
CID 155304063
N,N-diphenyl-4-[20-[4-(N-phenylanilino)phenyl]-5-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaenyl]aniline
CID 132542294
N-[4-(9,10-diphenylphenanthren-3-yl)phenyl]-N-[4-(2,4-diphenylphenyl)phenyl]-4-phenylaniline
CID 169062596
N-[4-(9,10-diphenylphenanthren-2-yl)phenyl]-N-[4-(2,4-diphenylphenyl)phenyl]-4-(4-phenylphenyl)aniline
CID 169063252
N-(3-chrysen-2-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-3-phenylaniline
CID 170141257

Frequently Asked Questions

What is the IUPAC name of 5,10-bis[4-(N-phenylanilino)phenyl]tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,9,11,13-heptaen-8-one?
The IUPAC name of 5,10-bis[4-(N-phenylanilino)phenyl]tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,9,11,13-heptaen-8-one (CID 141410478) is 5,10-bis[4-(N-phenylanilino)phenyl]tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,9,11,13-heptaen-8-one.
What is the SMILES notation for 5,10-bis[4-(N-phenylanilino)phenyl]tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,9,11,13-heptaen-8-one?
The canonical SMILES for 5,10-bis[4-(N-phenylanilino)phenyl]tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,9,11,13-heptaen-8-one is O=c1cc(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)c2ccccc2c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc12.
What is the InChIKey of 5,10-bis[4-(N-phenylanilino)phenyl]tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,9,11,13-heptaen-8-one?
The InChIKey is NNMQYCGVXNNPHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H36N2O/c54-51-36-49(38-27-32-45(33-28-38)53(42-19-9-3-10-20-42)43-21-11-4-12-22-43)47-24-14-13-23-46(47)48-34-29-39(35-50(48)51)37-25-30-44(31-26-37)52(40-15-5-1-6-16-40)41-17-7-2-8-18-41/h1-36H.
What are the key properties of 5,10-bis[4-(N-phenylanilino)phenyl]tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,9,11,13-heptaen-8-one?
5,10-bis[4-(N-phenylanilino)phenyl]tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,9,11,13-heptaen-8-one has a molecular weight of 692.86 g/mol, XLogP of 13.63, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10-bis[4-(N-phenylanilino)phenyl]tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,9,11,13-heptaen-8-one is sourced from PubChem (CID 141410478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).