15-phenyl-10-[4-(12-phenylchrysen-6-yl)naphthalen-1-yl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-3-carbonitrile

C55H32N2 — CID 118048776

About 15-phenyl-10-[4-(12-phenylchrysen-6-yl)naphthalen-1-yl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-3-carbonitrile

15-phenyl-10-[4-(12-phenylchrysen-6-yl)naphthalen-1-yl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-3-carbonitrile (PubChem CID 118048776) has the molecular formula C55H32N2 and a molecular weight of 720.88 g/mol. Its IUPAC name is 15-phenyl-10-[4-(12-phenylchrysen-6-yl)naphthalen-1-yl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-3-carbonitrile.

Molecular Properties

• Compound Name: 15-phenyl-10-[4-(12-phenylchrysen-6-yl)naphthalen-1-yl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-3-carbonitrile
• PubChem CID: 118048776
• Molecular Formula: C55H32N2
• Molecular Weight: 720.88 g/mol
• Exact Mass: 720.26
• IUPAC Name: 15-phenyl-10-[4-(12-phenylchrysen-6-yl)naphthalen-1-yl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-3-carbonitrile
• SMILES: N#Cc1cc2ccc3cc(-c4ccc(-c5cc6c7ccccc7c(-c7ccccc7)cc6c6ccccc56)c5ccccc45)cc4c3c2c(c1)n4-c1ccccc1
• InChI: InChI=1S/C55H32N2/c56-33-34-27-36-23-24-37-29-38(30-53-55(37)54(36)52(28-34)57(53)39-15-5-2-6-16-39)40-25-26-47(42-18-8-7-17-41(40)42)49-32-51-44-20-10-9-19-43(44)48(35-13-3-1-4-14-35)31-50(51)46-22-12-11-21-45(46)49/h1-32H
• InChIKey: QKKZLQIOADKVJZ-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 15-phenyl-10-[4-(12-phenylchrysen-6-yl)naphthalen-1-yl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-3-carbonitrile?

The IUPAC name of 15-phenyl-10-[4-(12-phenylchrysen-6-yl)naphthalen-1-yl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-3-carbonitrile (CID 118048776) is 15-phenyl-10-[4-(12-phenylchrysen-6-yl)naphthalen-1-yl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-3-carbonitrile.

What is the SMILES notation for 15-phenyl-10-[4-(12-phenylchrysen-6-yl)naphthalen-1-yl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-3-carbonitrile?

The canonical SMILES for 15-phenyl-10-[4-(12-phenylchrysen-6-yl)naphthalen-1-yl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-3-carbonitrile is N#Cc1cc2ccc3cc(-c4ccc(-c5cc6c7ccccc7c(-c7ccccc7)cc6c6ccccc56)c5ccccc45)cc4c3c2c(c1)n4-c1ccccc1.

What is the InChIKey of 15-phenyl-10-[4-(12-phenylchrysen-6-yl)naphthalen-1-yl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-3-carbonitrile?

The InChIKey is QKKZLQIOADKVJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H32N2/c56-33-34-27-36-23-24-37-29-38(30-53-55(37)54(36)52(28-34)57(53)39-15-5-2-6-16-39)40-25-26-47(42-18-8-7-17-41(40)42)49-32-51-44-20-10-9-19-43(44)48(35-13-3-1-4-14-35)31-50(51)46-22-12-11-21-45(46)49/h1-32H.

What are the key properties of 15-phenyl-10-[4-(12-phenylchrysen-6-yl)naphthalen-1-yl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-3-carbonitrile?

15-phenyl-10-[4-(12-phenylchrysen-6-yl)naphthalen-1-yl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-3-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 15-phenyl-10-[4-(12-phenylchrysen-6-yl)naphthalen-1-yl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-3-carbonitrile is sourced from PubChem (CID 118048776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).