15-phenyl-9-[4-(7-phenylpyren-2-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-9-(4-pyren-2-ylphenyl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-4-carbonitrile

C92H52N4 — CID 160632415

About 15-phenyl-9-[4-(7-phenylpyren-2-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-9-(4-pyren-2-ylphenyl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-4-carbonitrile

15-phenyl-9-[4-(7-phenylpyren-2-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-9-(4-pyren-2-ylphenyl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-4-carbonitrile (PubChem CID 160632415) has the molecular formula C92H52N4 and a molecular weight of 1213.46 g/mol. Its IUPAC name is 15-phenyl-9-[4-(7-phenylpyren-2-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-9-(4-pyren-2-ylphenyl)-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-9-[4-(7-phenylpyren-2-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-9-(4-pyren-2-ylphenyl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-4-carbonitrile
• PubChem CID: 160632415
• Molecular Formula: C92H52N4
• Molecular Weight: 1213.46 g/mol
• Exact Mass: 1212.42
• IUPAC Name: 15-phenyl-9-[4-(7-phenylpyren-2-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-9-(4-pyren-2-ylphenyl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-4-carbonitrile
• SMILES: N#Cc1ccc2c3c1ccc1c(-c4ccc(-c5cc6ccc7cc(-c8ccccc8)cc8ccc(c5)c6c78)cc4)ccc(c13)n2-c1ccccc1.N#Cc1ccc2c3c1ccc1c(-c4ccc(-c5cc6ccc7cccc8ccc(c5)c6c78)cc4)ccc(c13)n2-c1ccccc1
• InChI: InChI=1S/C49H28N2.C43H24N2/c50-29-37-19-23-44-48-42(37)20-21-43-41(22-24-45(49(43)48)51(44)40-9-5-2-6-10-40)32-13-11-31(12-14-32)39-27-35-17-15-33-25-38(30-7-3-1-4-8-30)26-34-16-18-36(28-39)47(35)46(33)34;44-25-32-17-21-38-42-36(32)18-19-37-35(20-22-39(43(37)42)45(38)34-7-2-1-3-8-34)27-11-9-26(10-12-27)33-23-30-15-13-28-5-4-6-29-14-16-31(24-33)41(30)40(28)29/h1-28H;1-24H
• InChIKey: RIBXVVLDWXZMSJ-UHFFFAOYSA-N
• XLogP: 24.62
• TPSA: 57.44 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1213.46
LogP ≤ 5	24.62
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 15-phenyl-9-[4-(7-phenylpyren-2-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-9-(4-pyren-2-ylphenyl)-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-9-[4-(7-phenylpyren-2-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-9-(4-pyren-2-ylphenyl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-4-carbonitrile (CID 160632415) is 15-phenyl-9-[4-(7-phenylpyren-2-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-9-(4-pyren-2-ylphenyl)-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-9-[4-(7-phenylpyren-2-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-9-(4-pyren-2-ylphenyl)-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-9-[4-(7-phenylpyren-2-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-9-(4-pyren-2-ylphenyl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-4-carbonitrile is N#Cc1ccc2c3c1ccc1c(-c4ccc(-c5cc6ccc7cc(-c8ccccc8)cc8ccc(c5)c6c78)cc4)ccc(c13)n2-c1ccccc1.N#Cc1ccc2c3c1ccc1c(-c4ccc(-c5cc6ccc7cccc8ccc(c5)c6c78)cc4)ccc(c13)n2-c1ccccc1.

What is the InChIKey of 15-phenyl-9-[4-(7-phenylpyren-2-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-9-(4-pyren-2-ylphenyl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-4-carbonitrile?

The InChIKey is RIBXVVLDWXZMSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H28N2.C43H24N2/c50-29-37-19-23-44-48-42(37)20-21-43-41(22-24-45(49(43)48)51(44)40-9-5-2-6-10-40)32-13-11-31(12-14-32)39-27-35-17-15-33-25-38(30-7-3-1-4-8-30)26-34-16-18-36(28-39)47(35)46(33)34;44-25-32-17-21-38-42-36(32)18-19-37-35(20-22-39(43(37)42)45(38)34-7-2-1-3-8-34)27-11-9-26(10-12-27)33-23-30-15-13-28-5-4-6-29-14-16-31(24-33)41(30)40(28)29/h1-28H;1-24H.

What are the key properties of 15-phenyl-9-[4-(7-phenylpyren-2-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-9-(4-pyren-2-ylphenyl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-4-carbonitrile?

15-phenyl-9-[4-(7-phenylpyren-2-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-9-(4-pyren-2-ylphenyl)-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 1213.46 g/mol, XLogP of 24.62, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 15-phenyl-9-[4-(7-phenylpyren-2-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-9-(4-pyren-2-ylphenyl)-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 160632415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).