15-phenyl-10-[4-(12-phenylchrysen-6-yl)phenyl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-4-carbonitrile

C51H30N2 — CID 118049544

About 15-phenyl-10-[4-(12-phenylchrysen-6-yl)phenyl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-4-carbonitrile

15-phenyl-10-[4-(12-phenylchrysen-6-yl)phenyl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-4-carbonitrile (PubChem CID 118049544) has the molecular formula C51H30N2 and a molecular weight of 670.82 g/mol. Its IUPAC name is 15-phenyl-10-[4-(12-phenylchrysen-6-yl)phenyl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-4-carbonitrile.

Molecular Properties

• Compound Name: 15-phenyl-10-[4-(12-phenylchrysen-6-yl)phenyl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-4-carbonitrile
• PubChem CID: 118049544
• Molecular Formula: C51H30N2
• Molecular Weight: 670.82 g/mol
• Exact Mass: 670.24
• IUPAC Name: 15-phenyl-10-[4-(12-phenylchrysen-6-yl)phenyl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-4-carbonitrile
• SMILES: N#Cc1ccc2c3c1ccc1cc(-c4ccc(-c5cc6c7ccccc7c(-c7ccccc7)cc6c6ccccc56)cc4)cc(c13)n2-c1ccccc1
• InChI: InChI=1S/C51H30N2/c52-31-36-24-26-48-51-39(36)25-23-35-27-37(28-49(50(35)51)53(48)38-13-5-2-6-14-38)32-19-21-34(22-20-32)45-30-47-42-17-9-7-15-40(42)44(33-11-3-1-4-12-33)29-46(47)43-18-10-8-16-41(43)45/h1-30H
• InChIKey: BNSWQMXZEUOGJG-UHFFFAOYSA-N
• XLogP: 13.71
• TPSA: 28.72 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.82
LogP ≤ 5	13.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 15-phenyl-10-[4-(12-phenylchrysen-6-yl)phenyl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-4-carbonitrile?

The IUPAC name of 15-phenyl-10-[4-(12-phenylchrysen-6-yl)phenyl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-4-carbonitrile (CID 118049544) is 15-phenyl-10-[4-(12-phenylchrysen-6-yl)phenyl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-4-carbonitrile.

What is the SMILES notation for 15-phenyl-10-[4-(12-phenylchrysen-6-yl)phenyl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-4-carbonitrile?

The canonical SMILES for 15-phenyl-10-[4-(12-phenylchrysen-6-yl)phenyl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-4-carbonitrile is N#Cc1ccc2c3c1ccc1cc(-c4ccc(-c5cc6c7ccccc7c(-c7ccccc7)cc6c6ccccc56)cc4)cc(c13)n2-c1ccccc1.

What is the InChIKey of 15-phenyl-10-[4-(12-phenylchrysen-6-yl)phenyl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-4-carbonitrile?

The InChIKey is BNSWQMXZEUOGJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H30N2/c52-31-36-24-26-48-51-39(36)25-23-35-27-37(28-49(50(35)51)53(48)38-13-5-2-6-14-38)32-19-21-34(22-20-32)45-30-47-42-17-9-7-15-40(42)44(33-11-3-1-4-12-33)29-46(47)43-18-10-8-16-41(43)45/h1-30H.

What are the key properties of 15-phenyl-10-[4-(12-phenylchrysen-6-yl)phenyl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-4-carbonitrile?

15-phenyl-10-[4-(12-phenylchrysen-6-yl)phenyl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-4-carbonitrile has a molecular weight of 670.82 g/mol, XLogP of 13.71, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 15-phenyl-10-[4-(12-phenylchrysen-6-yl)phenyl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-4-carbonitrile is sourced from PubChem (CID 118049544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).