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

C122H72N8 — CID 159660067

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

9-[4-[12-(4,6-diphenylpyrimidin-2-yl)chrysen-6-yl]phenyl]-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-4-carbonitrile;9-[4-[12-(3,5-dipyridin-2-ylphenyl)chrysen-6-yl]phenyl]-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 159660067) has the molecular formula C122H72N8 and a molecular weight of 1649.97 g/mol. Its IUPAC name is 9-[4-[12-(4,6-diphenylpyrimidin-2-yl)chrysen-6-yl]phenyl]-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-4-carbonitrile;9-[4-[12-(3,5-dipyridin-2-ylphenyl)chrysen-6-yl]phenyl]-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-[4-[12-(4,6-diphenylpyrimidin-2-yl)chrysen-6-yl]phenyl]-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-4-carbonitrile;9-[4-[12-(3,5-dipyridin-2-ylphenyl)chrysen-6-yl]phenyl]-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: 159660067
• Molecular Formula: C122H72N8
• Molecular Weight: 1649.97 g/mol
• Exact Mass: 1648.59
• IUPAC Name: 9-[4-[12-(4,6-diphenylpyrimidin-2-yl)chrysen-6-yl]phenyl]-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-4-carbonitrile;9-[4-[12-(3,5-dipyridin-2-ylphenyl)chrysen-6-yl]phenyl]-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(-c4ccc(-c5cc6c7ccccc7c(-c7cc(-c8ccccn8)cc(-c8ccccn8)c7)cc6c6ccccc56)cc4)ccc(c13)n2-c1ccccc1.N#Cc1ccc2c3c1ccc1c(-c4ccc(-c5cc6c7ccccc7c(-c7nc(-c8ccccc8)cc(-c8ccccc8)n7)cc6c6ccccc56)cc4)ccc(c13)n2-c1ccccc1
• InChI: InChI=1S/2C61H36N4/c62-37-42-28-32-57-59-45(42)29-30-50-44(31-33-58(60(50)59)65(57)43-18-8-3-9-19-43)38-24-26-39(27-25-38)51-34-52-48-22-12-13-23-49(48)54(35-53(52)47-21-11-10-20-46(47)51)61-63-55(40-14-4-1-5-15-40)36-56(64-61)41-16-6-2-7-17-41;62-37-40-24-28-58-60-46(40)25-26-51-45(27-29-59(61(51)60)65(58)44-12-2-1-3-13-44)38-20-22-39(23-21-38)52-35-54-50-17-7-5-15-48(50)53(36-55(54)49-16-6-4-14-47(49)52)41-32-42(56-18-8-10-30-63-56)34-43(33-41)57-19-9-11-31-64-57/h2*1-36H
• InChIKey: MSRLLTZPMXZRFI-UHFFFAOYSA-N
• XLogP: 31.66
• TPSA: 109.00 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1649.97
LogP ≤ 5	31.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[4-[12-(4,6-diphenylpyrimidin-2-yl)chrysen-6-yl]phenyl]-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-4-carbonitrile;9-[4-[12-(3,5-dipyridin-2-ylphenyl)chrysen-6-yl]phenyl]-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-[4-[12-(4,6-diphenylpyrimidin-2-yl)chrysen-6-yl]phenyl]-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-4-carbonitrile;9-[4-[12-(3,5-dipyridin-2-ylphenyl)chrysen-6-yl]phenyl]-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-4-carbonitrile (CID 159660067) is 9-[4-[12-(4,6-diphenylpyrimidin-2-yl)chrysen-6-yl]phenyl]-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-4-carbonitrile;9-[4-[12-(3,5-dipyridin-2-ylphenyl)chrysen-6-yl]phenyl]-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-[4-[12-(4,6-diphenylpyrimidin-2-yl)chrysen-6-yl]phenyl]-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-4-carbonitrile;9-[4-[12-(3,5-dipyridin-2-ylphenyl)chrysen-6-yl]phenyl]-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-[4-[12-(4,6-diphenylpyrimidin-2-yl)chrysen-6-yl]phenyl]-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-4-carbonitrile;9-[4-[12-(3,5-dipyridin-2-ylphenyl)chrysen-6-yl]phenyl]-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(-c4ccc(-c5cc6c7ccccc7c(-c7cc(-c8ccccn8)cc(-c8ccccn8)c7)cc6c6ccccc56)cc4)ccc(c13)n2-c1ccccc1.N#Cc1ccc2c3c1ccc1c(-c4ccc(-c5cc6c7ccccc7c(-c7nc(-c8ccccc8)cc(-c8ccccc8)n7)cc6c6ccccc56)cc4)ccc(c13)n2-c1ccccc1.

What is the InChIKey of 9-[4-[12-(4,6-diphenylpyrimidin-2-yl)chrysen-6-yl]phenyl]-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-4-carbonitrile;9-[4-[12-(3,5-dipyridin-2-ylphenyl)chrysen-6-yl]phenyl]-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 MSRLLTZPMXZRFI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C61H36N4/c62-37-42-28-32-57-59-45(42)29-30-50-44(31-33-58(60(50)59)65(57)43-18-8-3-9-19-43)38-24-26-39(27-25-38)51-34-52-48-22-12-13-23-49(48)54(35-53(52)47-21-11-10-20-46(47)51)61-63-55(40-14-4-1-5-15-40)36-56(64-61)41-16-6-2-7-17-41;62-37-40-24-28-58-60-46(40)25-26-51-45(27-29-59(61(51)60)65(58)44-12-2-1-3-13-44)38-20-22-39(23-21-38)52-35-54-50-17-7-5-15-48(50)53(36-55(54)49-16-6-4-14-47(49)52)41-32-42(56-18-8-10-30-63-56)34-43(33-41)57-19-9-11-31-64-57/h2*1-36H.

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

9-[4-[12-(4,6-diphenylpyrimidin-2-yl)chrysen-6-yl]phenyl]-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-4-carbonitrile;9-[4-[12-(3,5-dipyridin-2-ylphenyl)chrysen-6-yl]phenyl]-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 1649.97 g/mol, XLogP of 31.66, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[12-(4,6-diphenylpyrimidin-2-yl)chrysen-6-yl]phenyl]-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-4-carbonitrile;9-[4-[12-(3,5-dipyridin-2-ylphenyl)chrysen-6-yl]phenyl]-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 159660067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).