3-[4-(13-pyren-1-yl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)phenyl]benzonitrile

C48H28N2 — CID 145273101

About 3-[4-(13-pyren-1-yl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)phenyl]benzonitrile

3-[4-(13-pyren-1-yl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)phenyl]benzonitrile (PubChem CID 145273101) has the molecular formula C48H28N2 and a molecular weight of 632.77 g/mol. Its IUPAC name is 3-[4-(13-pyren-1-yl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)phenyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[4-(13-pyren-1-yl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)phenyl]benzonitrile
• PubChem CID: 145273101
• Molecular Formula: C48H28N2
• Molecular Weight: 632.77 g/mol
• Exact Mass: 632.23
• IUPAC Name: 3-[4-(13-pyren-1-yl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)phenyl]benzonitrile
• SMILES: N#Cc1cccc(-c2ccc(C3(c4ccc5ccc6cccc7ccc4c5c67)c4ccccc4-n4c5ccccc5c5cccc3c54)cc2)c1
• InChI: InChI=1S/C48H28N2/c49-29-30-8-5-11-35(28-30)31-20-24-36(25-21-31)48(40-27-23-34-19-18-32-9-6-10-33-22-26-39(40)46(34)45(32)33)41-14-2-4-17-44(41)50-43-16-3-1-12-37(43)38-13-7-15-42(48)47(38)50/h1-28H
• InChIKey: NZAQVQPJFJEATR-UHFFFAOYSA-N
• XLogP: 11.92
• TPSA: 28.72 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.77
LogP ≤ 5	11.92
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 3-[4-(13-pyren-1-yl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)phenyl]benzonitrile?

The IUPAC name of 3-[4-(13-pyren-1-yl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)phenyl]benzonitrile (CID 145273101) is 3-[4-(13-pyren-1-yl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)phenyl]benzonitrile.

What is the SMILES notation for 3-[4-(13-pyren-1-yl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)phenyl]benzonitrile?

The canonical SMILES for 3-[4-(13-pyren-1-yl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)phenyl]benzonitrile is N#Cc1cccc(-c2ccc(C3(c4ccc5ccc6cccc7ccc4c5c67)c4ccccc4-n4c5ccccc5c5cccc3c54)cc2)c1.

What is the InChIKey of 3-[4-(13-pyren-1-yl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)phenyl]benzonitrile?

The InChIKey is NZAQVQPJFJEATR-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28N2/c49-29-30-8-5-11-35(28-30)31-20-24-36(25-21-31)48(40-27-23-34-19-18-32-9-6-10-33-22-26-39(40)46(34)45(32)33)41-14-2-4-17-44(41)50-43-16-3-1-12-37(43)38-13-7-15-42(48)47(38)50/h1-28H.

What are the key properties of 3-[4-(13-pyren-1-yl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)phenyl]benzonitrile?

3-[4-(13-pyren-1-yl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)phenyl]benzonitrile has a molecular weight of 632.77 g/mol, XLogP of 11.92, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(13-pyren-1-yl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)phenyl]benzonitrile is sourced from PubChem (CID 145273101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).