4-(N-[4-[2-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-yl)ethenyl]phenyl]anilino)benzonitrile

C41H27N3 — CID 123965979

About 4-(N-[4-[2-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-yl)ethenyl]phenyl]anilino)benzonitrile

4-(N-[4-[2-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-yl)ethenyl]phenyl]anilino)benzonitrile (PubChem CID 123965979) has the molecular formula C41H27N3 and a molecular weight of 561.69 g/mol. Its IUPAC name is 4-(N-[4-[2-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-yl)ethenyl]phenyl]anilino)benzonitrile.

Molecular Properties

• Compound Name: 4-(N-[4-[2-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-yl)ethenyl]phenyl]anilino)benzonitrile
• PubChem CID: 123965979
• Molecular Formula: C41H27N3
• Molecular Weight: 561.69 g/mol
• Exact Mass: 561.22
• IUPAC Name: 4-(N-[4-[2-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-yl)ethenyl]phenyl]anilino)benzonitrile
• SMILES: N#Cc1ccc(N(c2ccccc2)c2ccc(C=Cc3cc4ccc5cccc6c5c4c(c3)n6-c3ccccc3)cc2)cc1
• InChI: InChI=1S/C41H27N3/c42-28-30-18-24-37(25-19-30)43(34-9-3-1-4-10-34)36-22-16-29(17-23-36)14-15-31-26-33-21-20-32-8-7-13-38-40(32)41(33)39(27-31)44(38)35-11-5-2-6-12-35/h1-27H
• InChIKey: GENWWWNGNNJCTL-UHFFFAOYSA-N
• XLogP: 10.89
• TPSA: 31.96 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.69
LogP ≤ 5	10.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(N-[4-[2-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-yl)ethenyl]phenyl]anilino)benzonitrile?

The IUPAC name of 4-(N-[4-[2-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-yl)ethenyl]phenyl]anilino)benzonitrile (CID 123965979) is 4-(N-[4-[2-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-yl)ethenyl]phenyl]anilino)benzonitrile.

What is the SMILES notation for 4-(N-[4-[2-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-yl)ethenyl]phenyl]anilino)benzonitrile?

The canonical SMILES for 4-(N-[4-[2-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-yl)ethenyl]phenyl]anilino)benzonitrile is N#Cc1ccc(N(c2ccccc2)c2ccc(C=Cc3cc4ccc5cccc6c5c4c(c3)n6-c3ccccc3)cc2)cc1.

What is the InChIKey of 4-(N-[4-[2-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-yl)ethenyl]phenyl]anilino)benzonitrile?

The InChIKey is GENWWWNGNNJCTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H27N3/c42-28-30-18-24-37(25-19-30)43(34-9-3-1-4-10-34)36-22-16-29(17-23-36)14-15-31-26-33-21-20-32-8-7-13-38-40(32)41(33)39(27-31)44(38)35-11-5-2-6-12-35/h1-27H.

What are the key properties of 4-(N-[4-[2-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-yl)ethenyl]phenyl]anilino)benzonitrile?

4-(N-[4-[2-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-yl)ethenyl]phenyl]anilino)benzonitrile has a molecular weight of 561.69 g/mol, XLogP of 10.89, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(N-[4-[2-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-yl)ethenyl]phenyl]anilino)benzonitrile is sourced from PubChem (CID 123965979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).