9-[7-(4,6-diphenylpyrimidin-2-yl)pyren-2-yl]-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-4-carbonitrile;9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)pyren-2-yl]-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-4-carbonitrile

C105H59N9 — CID 157441119

About 9-[7-(4,6-diphenylpyrimidin-2-yl)pyren-2-yl]-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-4-carbonitrile;9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)pyren-2-yl]-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-4-carbonitrile

9-[7-(4,6-diphenylpyrimidin-2-yl)pyren-2-yl]-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-4-carbonitrile;9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)pyren-2-yl]-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-4-carbonitrile (PubChem CID 157441119) has the molecular formula C105H59N9 and a molecular weight of 1446.69 g/mol. Its IUPAC name is 9-[7-(4,6-diphenylpyrimidin-2-yl)pyren-2-yl]-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-4-carbonitrile;9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)pyren-2-yl]-15-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: 9-[7-(4,6-diphenylpyrimidin-2-yl)pyren-2-yl]-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-4-carbonitrile;9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)pyren-2-yl]-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-4-carbonitrile
• PubChem CID: 157441119
• Molecular Formula: C105H59N9
• Molecular Weight: 1446.69 g/mol
• Exact Mass: 1445.49
• IUPAC Name: 9-[7-(4,6-diphenylpyrimidin-2-yl)pyren-2-yl]-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-4-carbonitrile;9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)pyren-2-yl]-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-4-carbonitrile
• SMILES: N#Cc1ccc2c3c1ccc1c(-c4cc5ccc6cc(-c7nc(-c8ccccc8)cc(-c8ccccc8)n7)cc7ccc(c4)c5c67)ccc(c13)n2-c1ccccc1.N#Cc1ccc2c3c1ccc1c(-c4cc5ccc6cc(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)cc7ccc(c4)c5c67)ccc(c13)n2-c1ccccc1
• InChI: InChI=1S/C53H30N4.C52H29N5/c54-31-38-20-24-47-51-43(38)21-22-44-42(23-25-48(52(44)51)57(47)41-14-8-3-9-15-41)39-26-34-16-18-36-28-40(29-37-19-17-35(27-39)49(34)50(36)37)53-55-45(32-10-4-1-5-11-32)30-46(56-53)33-12-6-2-7-13-33;53-30-37-20-24-44-48-42(37)21-22-43-41(23-25-45(49(43)48)57(44)40-14-8-3-9-15-40)38-26-33-16-18-35-28-39(29-36-19-17-34(27-38)46(33)47(35)36)52-55-50(31-10-4-1-5-11-31)54-51(56-52)32-12-6-2-7-13-32/h1-30H;1-29H
• InChIKey: BRRLZXYUEJKDMS-UHFFFAOYSA-N
• XLogP: 26.60
• TPSA: 121.89 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1446.69
LogP ≤ 5	26.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[7-(4,6-diphenylpyrimidin-2-yl)pyren-2-yl]-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-4-carbonitrile;9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)pyren-2-yl]-15-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 9-[7-(4,6-diphenylpyrimidin-2-yl)pyren-2-yl]-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-4-carbonitrile;9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)pyren-2-yl]-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-4-carbonitrile (CID 157441119) is 9-[7-(4,6-diphenylpyrimidin-2-yl)pyren-2-yl]-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-4-carbonitrile;9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)pyren-2-yl]-15-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 9-[7-(4,6-diphenylpyrimidin-2-yl)pyren-2-yl]-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-4-carbonitrile;9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)pyren-2-yl]-15-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 9-[7-(4,6-diphenylpyrimidin-2-yl)pyren-2-yl]-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-4-carbonitrile;9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)pyren-2-yl]-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-4-carbonitrile is N#Cc1ccc2c3c1ccc1c(-c4cc5ccc6cc(-c7nc(-c8ccccc8)cc(-c8ccccc8)n7)cc7ccc(c4)c5c67)ccc(c13)n2-c1ccccc1.N#Cc1ccc2c3c1ccc1c(-c4cc5ccc6cc(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)cc7ccc(c4)c5c67)ccc(c13)n2-c1ccccc1.

What is the InChIKey of 9-[7-(4,6-diphenylpyrimidin-2-yl)pyren-2-yl]-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-4-carbonitrile;9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)pyren-2-yl]-15-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 BRRLZXYUEJKDMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H30N4.C52H29N5/c54-31-38-20-24-47-51-43(38)21-22-44-42(23-25-48(52(44)51)57(47)41-14-8-3-9-15-41)39-26-34-16-18-36-28-40(29-37-19-17-35(27-39)49(34)50(36)37)53-55-45(32-10-4-1-5-11-32)30-46(56-53)33-12-6-2-7-13-33;53-30-37-20-24-44-48-42(37)21-22-43-41(23-25-45(49(43)48)57(44)40-14-8-3-9-15-40)38-26-33-16-18-35-28-39(29-36-19-17-34(27-38)46(33)47(35)36)52-55-50(31-10-4-1-5-11-31)54-51(56-52)32-12-6-2-7-13-32/h1-30H;1-29H.

What are the key properties of 9-[7-(4,6-diphenylpyrimidin-2-yl)pyren-2-yl]-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-4-carbonitrile;9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)pyren-2-yl]-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-4-carbonitrile?

9-[7-(4,6-diphenylpyrimidin-2-yl)pyren-2-yl]-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-4-carbonitrile;9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)pyren-2-yl]-15-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 1446.69 g/mol, XLogP of 26.60, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[7-(4,6-diphenylpyrimidin-2-yl)pyren-2-yl]-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-4-carbonitrile;9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)pyren-2-yl]-15-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 157441119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).