9-[4-(12-naphthalen-1-ylchrysen-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-naphthalen-2-ylchrysen-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

C110H64N4 — CID 158377988

About 9-[4-(12-naphthalen-1-ylchrysen-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-naphthalen-2-ylchrysen-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-naphthalen-1-ylchrysen-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-naphthalen-2-ylchrysen-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 158377988) has the molecular formula C110H64N4 and a molecular weight of 1441.75 g/mol. Its IUPAC name is 9-[4-(12-naphthalen-1-ylchrysen-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-naphthalen-2-ylchrysen-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-naphthalen-1-ylchrysen-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-naphthalen-2-ylchrysen-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: 158377988
• Molecular Formula: C110H64N4
• Molecular Weight: 1441.75 g/mol
• Exact Mass: 1440.51
• IUPAC Name: 9-[4-(12-naphthalen-1-ylchrysen-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-naphthalen-2-ylchrysen-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(-c7ccc8ccccc8c7)cc6c6ccccc56)cc4)ccc(c13)n2-c1ccccc1.N#Cc1ccc2c3c1ccc1c(-c4ccc(-c5cc6c7ccccc7c(-c7cccc8ccccc78)cc6c6ccccc56)cc4)ccc(c13)n2-c1ccccc1
• InChI: InChI=1S/2C55H32N2/c56-33-39-24-28-52-54-42(39)25-26-47-41(27-29-53(55(47)54)57(52)40-12-2-1-3-13-40)35-19-21-36(22-20-35)48-31-50-46-17-9-7-15-44(46)49(32-51(50)45-16-8-6-14-43(45)48)38-23-18-34-10-4-5-11-37(34)30-38;56-33-37-25-29-52-54-41(37)26-27-47-40(28-30-53(55(47)54)57(52)38-13-2-1-3-14-38)35-21-23-36(24-22-35)48-31-50-46-19-9-8-18-45(46)49(32-51(50)44-17-7-6-16-43(44)48)42-20-10-12-34-11-4-5-15-39(34)42/h2*1-32H
• InChIKey: GVKZIIGOVUCHRF-UHFFFAOYSA-N
• XLogP: 29.72
• TPSA: 57.44 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1441.75
LogP ≤ 5	29.72
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 9-[4-(12-naphthalen-1-ylchrysen-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-naphthalen-2-ylchrysen-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-naphthalen-1-ylchrysen-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-naphthalen-2-ylchrysen-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 158377988) is 9-[4-(12-naphthalen-1-ylchrysen-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-naphthalen-2-ylchrysen-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-naphthalen-1-ylchrysen-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-naphthalen-2-ylchrysen-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-naphthalen-1-ylchrysen-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-naphthalen-2-ylchrysen-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(-c7ccc8ccccc8c7)cc6c6ccccc56)cc4)ccc(c13)n2-c1ccccc1.N#Cc1ccc2c3c1ccc1c(-c4ccc(-c5cc6c7ccccc7c(-c7cccc8ccccc78)cc6c6ccccc56)cc4)ccc(c13)n2-c1ccccc1.

What is the InChIKey of 9-[4-(12-naphthalen-1-ylchrysen-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-naphthalen-2-ylchrysen-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 GVKZIIGOVUCHRF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C55H32N2/c56-33-39-24-28-52-54-42(39)25-26-47-41(27-29-53(55(47)54)57(52)40-12-2-1-3-13-40)35-19-21-36(22-20-35)48-31-50-46-17-9-7-15-44(46)49(32-51(50)45-16-8-6-14-43(45)48)38-23-18-34-10-4-5-11-37(34)30-38;56-33-37-25-29-52-54-41(37)26-27-47-40(28-30-53(55(47)54)57(52)38-13-2-1-3-14-38)35-21-23-36(24-22-35)48-31-50-46-19-9-8-18-45(46)49(32-51(50)44-17-7-6-16-43(44)48)42-20-10-12-34-11-4-5-15-39(34)42/h2*1-32H.

What are the key properties of 9-[4-(12-naphthalen-1-ylchrysen-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-naphthalen-2-ylchrysen-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-naphthalen-1-ylchrysen-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-naphthalen-2-ylchrysen-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 1441.75 g/mol, XLogP of 29.72, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-(12-naphthalen-1-ylchrysen-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-naphthalen-2-ylchrysen-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 158377988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).