10-(4-chrysen-6-ylphenyl)-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-3-carbonitrile;10-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)chrysen-6-yl]-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-3-carbonitrile

C99H57N7 — CID 158069800

About 10-(4-chrysen-6-ylphenyl)-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-3-carbonitrile;10-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)chrysen-6-yl]-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-3-carbonitrile

10-(4-chrysen-6-ylphenyl)-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-3-carbonitrile;10-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)chrysen-6-yl]-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-3-carbonitrile (PubChem CID 158069800) has the molecular formula C99H57N7 and a molecular weight of 1344.59 g/mol. Its IUPAC name is 10-(4-chrysen-6-ylphenyl)-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-3-carbonitrile;10-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)chrysen-6-yl]-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-3-carbonitrile.

Molecular Properties

• Compound Name: 10-(4-chrysen-6-ylphenyl)-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-3-carbonitrile;10-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)chrysen-6-yl]-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-3-carbonitrile
• PubChem CID: 158069800
• Molecular Formula: C99H57N7
• Molecular Weight: 1344.59 g/mol
• Exact Mass: 1343.47
• IUPAC Name: 10-(4-chrysen-6-ylphenyl)-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-3-carbonitrile;10-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)chrysen-6-yl]-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-3-carbonitrile
• SMILES: N#Cc1cc2ccc3cc(-c4cc5c6ccccc6c(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)cc5c5ccccc45)cc4c3c2c(c1)n4-c1ccccc1.N#Cc1cc2ccc3cc(-c4ccc(-c5cc6c7ccccc7ccc6c6ccccc56)cc4)cc4c3c2c(c1)n4-c1ccccc1
• InChI: InChI=1S/C54H31N5.C45H26N2/c55-32-33-26-36-24-25-37-28-38(29-49-51(37)50(36)48(27-33)59(49)39-18-8-3-9-19-39)44-30-45-42-22-12-13-23-43(42)47(31-46(45)41-21-11-10-20-40(41)44)54-57-52(34-14-4-1-5-15-34)56-53(58-54)35-16-6-2-7-17-35;46-27-28-22-32-18-19-33-24-34(25-43-45(33)44(32)42(23-28)47(43)35-9-2-1-3-10-35)29-14-16-31(17-15-29)40-26-41-36-11-5-4-8-30(36)20-21-39(41)37-12-6-7-13-38(37)40/h1-31H;1-26H
• InChIKey: FLRNHPLRBWFNPQ-UHFFFAOYSA-N
• XLogP: 25.60
• TPSA: 96.11 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1344.59
LogP ≤ 5	25.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10-(4-chrysen-6-ylphenyl)-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-3-carbonitrile;10-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)chrysen-6-yl]-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-3-carbonitrile?

The IUPAC name of 10-(4-chrysen-6-ylphenyl)-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-3-carbonitrile;10-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)chrysen-6-yl]-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-3-carbonitrile (CID 158069800) is 10-(4-chrysen-6-ylphenyl)-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-3-carbonitrile;10-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)chrysen-6-yl]-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-3-carbonitrile.

What is the SMILES notation for 10-(4-chrysen-6-ylphenyl)-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-3-carbonitrile;10-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)chrysen-6-yl]-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-3-carbonitrile?

The canonical SMILES for 10-(4-chrysen-6-ylphenyl)-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-3-carbonitrile;10-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)chrysen-6-yl]-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-3-carbonitrile is N#Cc1cc2ccc3cc(-c4cc5c6ccccc6c(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)cc5c5ccccc45)cc4c3c2c(c1)n4-c1ccccc1.N#Cc1cc2ccc3cc(-c4ccc(-c5cc6c7ccccc7ccc6c6ccccc56)cc4)cc4c3c2c(c1)n4-c1ccccc1.

What is the InChIKey of 10-(4-chrysen-6-ylphenyl)-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-3-carbonitrile;10-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)chrysen-6-yl]-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-3-carbonitrile?

The InChIKey is FLRNHPLRBWFNPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H31N5.C45H26N2/c55-32-33-26-36-24-25-37-28-38(29-49-51(37)50(36)48(27-33)59(49)39-18-8-3-9-19-39)44-30-45-42-22-12-13-23-43(42)47(31-46(45)41-21-11-10-20-40(41)44)54-57-52(34-14-4-1-5-15-34)56-53(58-54)35-16-6-2-7-17-35;46-27-28-22-32-18-19-33-24-34(25-43-45(33)44(32)42(23-28)47(43)35-9-2-1-3-10-35)29-14-16-31(17-15-29)40-26-41-36-11-5-4-8-30(36)20-21-39(41)37-12-6-7-13-38(37)40/h1-31H;1-26H.

What are the key properties of 10-(4-chrysen-6-ylphenyl)-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-3-carbonitrile;10-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)chrysen-6-yl]-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-3-carbonitrile?

10-(4-chrysen-6-ylphenyl)-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-3-carbonitrile;10-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)chrysen-6-yl]-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-3-carbonitrile has a molecular weight of 1344.59 g/mol, XLogP of 25.60, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(4-chrysen-6-ylphenyl)-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-3-carbonitrile;10-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)chrysen-6-yl]-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-3-carbonitrile is sourced from PubChem (CID 158069800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).