4-[(15-naphthalen-2-yl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)-pyridin-3-ylamino]benzonitrile

C36H22N4 — CID 90306529

About 4-[(15-naphthalen-2-yl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)-pyridin-3-ylamino]benzonitrile

4-[(15-naphthalen-2-yl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)-pyridin-3-ylamino]benzonitrile (PubChem CID 90306529) has the molecular formula C36H22N4 and a molecular weight of 510.60 g/mol. Its IUPAC name is 4-[(15-naphthalen-2-yl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)-pyridin-3-ylamino]benzonitrile.

Molecular Properties

• Compound Name: 4-[(15-naphthalen-2-yl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)-pyridin-3-ylamino]benzonitrile
• PubChem CID: 90306529
• Molecular Formula: C36H22N4
• Molecular Weight: 510.60 g/mol
• Exact Mass: 510.18
• IUPAC Name: 4-[(15-naphthalen-2-yl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)-pyridin-3-ylamino]benzonitrile
• SMILES: N#Cc1ccc(N(c2cccnc2)c2ccc3c4c2ccc2cccc(c24)n3-c2ccc3ccccc3c2)cc1
• InChI: InChI=1S/C36H22N4/c37-22-24-10-14-28(15-11-24)39(30-8-4-20-38-23-30)32-18-19-34-36-31(32)17-13-26-7-3-9-33(35(26)36)40(34)29-16-12-25-5-1-2-6-27(25)21-29/h1-21,23H
• InChIKey: QASPTZSARGGHHS-UHFFFAOYSA-N
• XLogP: 9.26
• TPSA: 44.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.60
LogP ≤ 5	9.26
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-[(15-naphthalen-2-yl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)-pyridin-3-ylamino]benzonitrile?

The IUPAC name of 4-[(15-naphthalen-2-yl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)-pyridin-3-ylamino]benzonitrile (CID 90306529) is 4-[(15-naphthalen-2-yl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)-pyridin-3-ylamino]benzonitrile.

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

The canonical SMILES for 4-[(15-naphthalen-2-yl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)-pyridin-3-ylamino]benzonitrile is N#Cc1ccc(N(c2cccnc2)c2ccc3c4c2ccc2cccc(c24)n3-c2ccc3ccccc3c2)cc1.

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

The InChIKey is QASPTZSARGGHHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22N4/c37-22-24-10-14-28(15-11-24)39(30-8-4-20-38-23-30)32-18-19-34-36-31(32)17-13-26-7-3-9-33(35(26)36)40(34)29-16-12-25-5-1-2-6-27(25)21-29/h1-21,23H.

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

4-[(15-naphthalen-2-yl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)-pyridin-3-ylamino]benzonitrile has a molecular weight of 510.60 g/mol, XLogP of 9.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(15-naphthalen-2-yl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)-pyridin-3-ylamino]benzonitrile is sourced from PubChem (CID 90306529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).