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

C46H28N4 — CID 90306488

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

4-(4-cyano-N-[4-[4-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)phenyl]phenyl]anilino)benzonitrile (PubChem CID 90306488) has the molecular formula C46H28N4 and a molecular weight of 636.76 g/mol. Its IUPAC name is 4-(4-cyano-N-[4-[4-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)phenyl]phenyl]anilino)benzonitrile.

Molecular Properties

• Compound Name: 4-(4-cyano-N-[4-[4-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)phenyl]phenyl]anilino)benzonitrile
• PubChem CID: 90306488
• Molecular Formula: C46H28N4
• Molecular Weight: 636.76 g/mol
• Exact Mass: 636.23
• IUPAC Name: 4-(4-cyano-N-[4-[4-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)phenyl]phenyl]anilino)benzonitrile
• SMILES: N#Cc1ccc(N(c2ccc(C#N)cc2)c2ccc(-c3ccc(-c4ccc5c6c4ccc4cccc(c46)n5-c4ccccc4)cc3)cc2)cc1
• InChI: InChI=1S/C46H28N4/c47-29-31-9-20-38(21-10-31)49(39-22-11-32(30-48)12-23-39)40-24-17-34(18-25-40)33-13-15-35(16-14-33)41-27-28-44-46-42(41)26-19-36-5-4-8-43(45(36)46)50(44)37-6-2-1-3-7-37/h1-28H
• InChIKey: QCGMCZUUYJVMEE-UHFFFAOYSA-N
• XLogP: 11.92
• TPSA: 55.75 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.76
LogP ≤ 5	11.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-(4-cyano-N-[4-[4-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)phenyl]phenyl]anilino)benzonitrile (CID 90306488) is 4-(4-cyano-N-[4-[4-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)phenyl]phenyl]anilino)benzonitrile.

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

The canonical SMILES for 4-(4-cyano-N-[4-[4-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)phenyl]phenyl]anilino)benzonitrile is N#Cc1ccc(N(c2ccc(C#N)cc2)c2ccc(-c3ccc(-c4ccc5c6c4ccc4cccc(c46)n5-c4ccccc4)cc3)cc2)cc1.

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

The InChIKey is QCGMCZUUYJVMEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N4/c47-29-31-9-20-38(21-10-31)49(39-22-11-32(30-48)12-23-39)40-24-17-34(18-25-40)33-13-15-35(16-14-33)41-27-28-44-46-42(41)26-19-36-5-4-8-43(45(36)46)50(44)37-6-2-1-3-7-37/h1-28H.

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

4-(4-cyano-N-[4-[4-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)phenyl]phenyl]anilino)benzonitrile has a molecular weight of 636.76 g/mol, XLogP of 11.92, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-cyano-N-[4-[4-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)phenyl]phenyl]anilino)benzonitrile is sourced from PubChem (CID 90306488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).