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

C55H32N2 — CID 118048732

About 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-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 118048732) has the molecular formula C55H32N2 and a molecular weight of 720.88 g/mol. Its IUPAC name is 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-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: 118048732
• Molecular Formula: C55H32N2
• Molecular Weight: 720.88 g/mol
• Exact Mass: 720.26
• IUPAC Name: 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
• InChI: InChI=1S/C55H32N2/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/h1-32H
• InChIKey: BHDSTJALJGNCTA-UHFFFAOYSA-N
• XLogP: 14.86
• TPSA: 28.72 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.88
LogP ≤ 5	14.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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-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-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 118048732) is 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-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-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.

What is the InChIKey of 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 BHDSTJALJGNCTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H32N2/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/h1-32H.

What are the key properties of 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-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 720.88 g/mol, XLogP of 14.86, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 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 118048732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).