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)-(6-pyridin-2-yl-3-pyridinyl)amino]benzonitrile

C37H23N5 — CID 90306498

About 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)-(6-pyridin-2-yl-3-pyridinyl)amino]benzonitrile

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)-(6-pyridin-2-yl-3-pyridinyl)amino]benzonitrile (PubChem CID 90306498) has the molecular formula C37H23N5 and a molecular weight of 537.63 g/mol. Its IUPAC name is 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)-(6-pyridin-2-yl-3-pyridinyl)amino]benzonitrile.

Molecular Properties

• Compound Name: 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)-(6-pyridin-2-yl-3-pyridinyl)amino]benzonitrile
• PubChem CID: 90306498
• Molecular Formula: C37H23N5
• Molecular Weight: 537.63 g/mol
• Exact Mass: 537.20
• IUPAC Name: 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)-(6-pyridin-2-yl-3-pyridinyl)amino]benzonitrile
• SMILES: N#Cc1ccc(N(c2ccc(-c3ccccn3)nc2)c2ccc3c4c2ccc2cccc(c24)n3-c2ccccc2)cc1
• InChI: InChI=1S/C37H23N5/c38-23-25-12-15-28(16-13-25)41(29-17-19-32(40-24-29)31-10-4-5-22-39-31)33-20-21-35-37-30(33)18-14-26-7-6-11-34(36(26)37)42(35)27-8-2-1-3-9-27/h1-22,24H
• InChIKey: BANHMMALWHUVQB-UHFFFAOYSA-N
• XLogP: 9.17
• TPSA: 57.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.63
LogP ≤ 5	9.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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)-(6-pyridin-2-yl-3-pyridinyl)amino]benzonitrile?

The IUPAC name of 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)-(6-pyridin-2-yl-3-pyridinyl)amino]benzonitrile (CID 90306498) is 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)-(6-pyridin-2-yl-3-pyridinyl)amino]benzonitrile.

What is the SMILES notation for 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)-(6-pyridin-2-yl-3-pyridinyl)amino]benzonitrile?

The canonical SMILES for 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)-(6-pyridin-2-yl-3-pyridinyl)amino]benzonitrile is N#Cc1ccc(N(c2ccc(-c3ccccn3)nc2)c2ccc3c4c2ccc2cccc(c24)n3-c2ccccc2)cc1.

What is the InChIKey of 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)-(6-pyridin-2-yl-3-pyridinyl)amino]benzonitrile?

The InChIKey is BANHMMALWHUVQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H23N5/c38-23-25-12-15-28(16-13-25)41(29-17-19-32(40-24-29)31-10-4-5-22-39-31)33-20-21-35-37-30(33)18-14-26-7-6-11-34(36(26)37)42(35)27-8-2-1-3-9-27/h1-22,24H.

What are the key properties of 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)-(6-pyridin-2-yl-3-pyridinyl)amino]benzonitrile?

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)-(6-pyridin-2-yl-3-pyridinyl)amino]benzonitrile has a molecular weight of 537.63 g/mol, XLogP of 9.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 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)-(6-pyridin-2-yl-3-pyridinyl)amino]benzonitrile is sourced from PubChem (CID 90306498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).