9-(6-chrysen-6-ylnaphthalen-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-[5-(12-naphthalen-1-ylchrysen-6-yl)-2-pyridinyl]-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-4-carbonitrile

C103H59N5 — CID 158193544

About 9-(6-chrysen-6-ylnaphthalen-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-[5-(12-naphthalen-1-ylchrysen-6-yl)-2-pyridinyl]-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-4-carbonitrile

9-(6-chrysen-6-ylnaphthalen-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-[5-(12-naphthalen-1-ylchrysen-6-yl)-2-pyridinyl]-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 158193544) has the molecular formula C103H59N5 and a molecular weight of 1366.64 g/mol. Its IUPAC name is 9-(6-chrysen-6-ylnaphthalen-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-[5-(12-naphthalen-1-ylchrysen-6-yl)-2-pyridinyl]-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-(6-chrysen-6-ylnaphthalen-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-[5-(12-naphthalen-1-ylchrysen-6-yl)-2-pyridinyl]-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: 158193544
• Molecular Formula: C103H59N5
• Molecular Weight: 1366.64 g/mol
• Exact Mass: 1365.48
• IUPAC Name: 9-(6-chrysen-6-ylnaphthalen-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-[5-(12-naphthalen-1-ylchrysen-6-yl)-2-pyridinyl]-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(-c7cccc8ccccc78)cc6c6ccccc56)cn4)ccc(c13)n2-c1ccccc1.N#Cc1ccc2c3c1ccc1c(-c4ccc5cc(-c6cc7c8ccccc8ccc7c7ccccc67)ccc5c4)ccc(c13)n2-c1ccccc1
• InChI: InChI=1S/C54H31N3.C49H28N2/c55-31-34-22-27-51-53-38(34)23-24-45-44(25-28-52(54(45)53)57(51)36-13-2-1-3-14-36)50-26-21-35(32-56-50)46-29-48-43-19-9-8-18-42(43)47(30-49(48)41-17-7-6-16-40(41)46)39-20-10-12-33-11-4-5-15-37(33)39;50-29-35-19-24-46-48-39(35)21-22-43-38(23-25-47(49(43)48)51(46)36-9-2-1-3-10-36)33-16-14-32-27-34(17-15-31(32)26-33)44-28-45-37-11-5-4-8-30(37)18-20-42(45)40-12-6-7-13-41(40)44/h1-30,32H;1-28H
• InChIKey: GABFLFYYRBZMMW-UHFFFAOYSA-N
• XLogP: 27.45
• TPSA: 70.33 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1366.64
LogP ≤ 5	27.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-(6-chrysen-6-ylnaphthalen-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-[5-(12-naphthalen-1-ylchrysen-6-yl)-2-pyridinyl]-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-(6-chrysen-6-ylnaphthalen-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-[5-(12-naphthalen-1-ylchrysen-6-yl)-2-pyridinyl]-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-4-carbonitrile (CID 158193544) is 9-(6-chrysen-6-ylnaphthalen-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-[5-(12-naphthalen-1-ylchrysen-6-yl)-2-pyridinyl]-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-(6-chrysen-6-ylnaphthalen-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-[5-(12-naphthalen-1-ylchrysen-6-yl)-2-pyridinyl]-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-(6-chrysen-6-ylnaphthalen-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-[5-(12-naphthalen-1-ylchrysen-6-yl)-2-pyridinyl]-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(-c7cccc8ccccc78)cc6c6ccccc56)cn4)ccc(c13)n2-c1ccccc1.N#Cc1ccc2c3c1ccc1c(-c4ccc5cc(-c6cc7c8ccccc8ccc7c7ccccc67)ccc5c4)ccc(c13)n2-c1ccccc1.

What is the InChIKey of 9-(6-chrysen-6-ylnaphthalen-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-[5-(12-naphthalen-1-ylchrysen-6-yl)-2-pyridinyl]-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 GABFLFYYRBZMMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H31N3.C49H28N2/c55-31-34-22-27-51-53-38(34)23-24-45-44(25-28-52(54(45)53)57(51)36-13-2-1-3-14-36)50-26-21-35(32-56-50)46-29-48-43-19-9-8-18-42(43)47(30-49(48)41-17-7-6-16-40(41)46)39-20-10-12-33-11-4-5-15-37(33)39;50-29-35-19-24-46-48-39(35)21-22-43-38(23-25-47(49(43)48)51(46)36-9-2-1-3-10-36)33-16-14-32-27-34(17-15-31(32)26-33)44-28-45-37-11-5-4-8-30(37)18-20-42(45)40-12-6-7-13-41(40)44/h1-30,32H;1-28H.

What are the key properties of 9-(6-chrysen-6-ylnaphthalen-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-[5-(12-naphthalen-1-ylchrysen-6-yl)-2-pyridinyl]-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-4-carbonitrile?

9-(6-chrysen-6-ylnaphthalen-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-[5-(12-naphthalen-1-ylchrysen-6-yl)-2-pyridinyl]-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 1366.64 g/mol, XLogP of 27.45, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(6-chrysen-6-ylnaphthalen-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-[5-(12-naphthalen-1-ylchrysen-6-yl)-2-pyridinyl]-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 158193544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).