3-[4-[3-(4-methylphenyl)-5-(4-phenylphenyl)phenyl]phenyl]-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene

C51H35N — CID 90397301

IUPAC3-[4-[3-(4-methylphenyl)-5-(4-phenylphenyl)phenyl]phenyl]-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene
SMILESCc1ccc(-c2cc(-c3ccc(-c4ccccc4)cc3)cc(-c3ccc(-c4cc5ccc6cccc7c6c5c(c4)n7-c4ccccc4)cc3)c2)cc1
InChIInChI=1S/C51H35N/c1-34-15-17-37(18-16-34)43-30-44(38-21-19-36(20-22-38)35-9-4-2-5-10-35)32-45(31-43)39-23-25-40(26-24-39)46-29-42-28-27-41-11-8-14-48-50(41)51(42)49(33-46)52(48)47-12-6-3-7-13-47/h2-33H,1H3
InChIKeyUOATYLNNNGJAPO-UHFFFAOYSA-N
MW661.85 g/mol
LogP14.02
Rot. Bonds6

About 3-[4-[3-(4-methylphenyl)-5-(4-phenylphenyl)phenyl]phenyl]-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene

3-[4-[3-(4-methylphenyl)-5-(4-phenylphenyl)phenyl]phenyl]-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene (PubChem CID 90397301) has the molecular formula C51H35N and a molecular weight of 661.85 g/mol. Its IUPAC name is 3-[4-[3-(4-methylphenyl)-5-(4-phenylphenyl)phenyl]phenyl]-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene.

Molecular Properties

Compound Name3-[4-[3-(4-methylphenyl)-5-(4-phenylphenyl)phenyl]phenyl]-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene
PubChem CID90397301
Molecular FormulaC51H35N
Molecular Weight661.85 g/mol
Exact Mass661.28
IUPAC Name3-[4-[3-(4-methylphenyl)-5-(4-phenylphenyl)phenyl]phenyl]-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene
SMILESCc1ccc(-c2cc(-c3ccc(-c4ccccc4)cc3)cc(-c3ccc(-c4cc5ccc6cccc7c6c5c(c4)n7-c4ccccc4)cc3)c2)cc1
InChIInChI=1S/C51H35N/c1-34-15-17-37(18-16-34)43-30-44(38-21-19-36(20-22-38)35-9-4-2-5-10-35)32-45(31-43)39-23-25-40(26-24-39)46-29-42-28-27-41-11-8-14-48-50(41)51(42)49(33-46)52(48)47-12-6-3-7-13-47/h2-33H,1H3
InChIKeyUOATYLNNNGJAPO-UHFFFAOYSA-N
XLogP14.02
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.85
LogP ≤ 514.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

3-[6-[6-(3,5-diphenylphenyl)naphthalen-2-yl]naphthalen-2-yl]-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene
CID 90397305
15-phenyl-3-[3-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-yl)-5-[2,3,5,6-tetradeuterio-4-(3,5-diphenylphenyl)phenyl]phenyl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene
CID 90397353
N-[4-[15-(4-fluorophenyl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-yl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 90148393
9-phenyl-4-[3-phenyl-5-(4-pyren-2-ylphenyl)phenyl]carbazole
CID 90126083
4-N-[4-[15-(4-fluorophenyl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-yl]phenyl]-1-N,1-N-diphenyl-4-N-(4-phenylphenyl)benzene-1,4-diamine
CID 90148410
3-naphthalen-1-yl-10,15-diphenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene
CID 123267685
3,10-di(carbazol-9-yl)-15-[4-(3,5-diphenylphenyl)phenyl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene
CID 118137464
2-[4-[3,5-bis(4-methylphenyl)phenyl]phenyl]pyrene
CID 160595993
2-phenyl-1-(4-pyren-2-ylphenyl)benzimidazole
CID 90362549
9-(4-pyren-2-ylphenyl)carbazole
CID 58273485
N-[4-[4-(15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-15-yl)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 90128481
3,10-bis(3,6-diphenylcarbazol-9-yl)-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene
CID 118137482

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(4-methylphenyl)-5-(4-phenylphenyl)phenyl]phenyl]-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene?
The IUPAC name of 3-[4-[3-(4-methylphenyl)-5-(4-phenylphenyl)phenyl]phenyl]-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene (CID 90397301) is 3-[4-[3-(4-methylphenyl)-5-(4-phenylphenyl)phenyl]phenyl]-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene.
What is the SMILES notation for 3-[4-[3-(4-methylphenyl)-5-(4-phenylphenyl)phenyl]phenyl]-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene?
The canonical SMILES for 3-[4-[3-(4-methylphenyl)-5-(4-phenylphenyl)phenyl]phenyl]-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene is Cc1ccc(-c2cc(-c3ccc(-c4ccccc4)cc3)cc(-c3ccc(-c4cc5ccc6cccc7c6c5c(c4)n7-c4ccccc4)cc3)c2)cc1.
What is the InChIKey of 3-[4-[3-(4-methylphenyl)-5-(4-phenylphenyl)phenyl]phenyl]-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene?
The InChIKey is UOATYLNNNGJAPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H35N/c1-34-15-17-37(18-16-34)43-30-44(38-21-19-36(20-22-38)35-9-4-2-5-10-35)32-45(31-43)39-23-25-40(26-24-39)46-29-42-28-27-41-11-8-14-48-50(41)51(42)49(33-46)52(48)47-12-6-3-7-13-47/h2-33H,1H3.
What are the key properties of 3-[4-[3-(4-methylphenyl)-5-(4-phenylphenyl)phenyl]phenyl]-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene?
3-[4-[3-(4-methylphenyl)-5-(4-phenylphenyl)phenyl]phenyl]-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene has a molecular weight of 661.85 g/mol, XLogP of 14.02, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(4-methylphenyl)-5-(4-phenylphenyl)phenyl]phenyl]-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene is sourced from PubChem (CID 90397301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).