10-(3-isoquinolin-1-ylphenyl)-13,13-bis(4-methylphenyl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene

C48H34N2 — CID 157214500

About 10-(3-isoquinolin-1-ylphenyl)-13,13-bis(4-methylphenyl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene

10-(3-isoquinolin-1-ylphenyl)-13,13-bis(4-methylphenyl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene (PubChem CID 157214500) has the molecular formula C48H34N2 and a molecular weight of 638.81 g/mol. Its IUPAC name is 10-(3-isoquinolin-1-ylphenyl)-13,13-bis(4-methylphenyl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene.

Molecular Properties

• Compound Name: 10-(3-isoquinolin-1-ylphenyl)-13,13-bis(4-methylphenyl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene
• PubChem CID: 157214500
• Molecular Formula: C48H34N2
• Molecular Weight: 638.81 g/mol
• Exact Mass: 638.27
• IUPAC Name: 10-(3-isoquinolin-1-ylphenyl)-13,13-bis(4-methylphenyl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene
• SMILES: Cc1ccc(C2(c3ccc(C)cc3)c3ccccc3-n3c4ccccc4c4cc(-c5cccc(-c6nccc7ccccc67)c5)cc2c43)cc1
• InChI: InChI=1S/C48H34N2/c1-31-18-22-37(23-19-31)48(38-24-20-32(2)21-25-38)42-15-6-8-17-45(42)50-44-16-7-5-14-40(44)41-29-36(30-43(48)47(41)50)34-11-9-12-35(28-34)46-39-13-4-3-10-33(39)26-27-49-46/h3-30H,1-2H3
• InChIKey: DUVATUXSTSFHGO-UHFFFAOYSA-N
• XLogP: 11.98
• TPSA: 17.82 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.81
LogP ≤ 5	11.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 10-(3-isoquinolin-1-ylphenyl)-13,13-bis(4-methylphenyl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene?

The IUPAC name of 10-(3-isoquinolin-1-ylphenyl)-13,13-bis(4-methylphenyl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene (CID 157214500) is 10-(3-isoquinolin-1-ylphenyl)-13,13-bis(4-methylphenyl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene.

What is the SMILES notation for 10-(3-isoquinolin-1-ylphenyl)-13,13-bis(4-methylphenyl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene?

The canonical SMILES for 10-(3-isoquinolin-1-ylphenyl)-13,13-bis(4-methylphenyl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene is Cc1ccc(C2(c3ccc(C)cc3)c3ccccc3-n3c4ccccc4c4cc(-c5cccc(-c6nccc7ccccc67)c5)cc2c43)cc1.

What is the InChIKey of 10-(3-isoquinolin-1-ylphenyl)-13,13-bis(4-methylphenyl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene?

The InChIKey is DUVATUXSTSFHGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H34N2/c1-31-18-22-37(23-19-31)48(38-24-20-32(2)21-25-38)42-15-6-8-17-45(42)50-44-16-7-5-14-40(44)41-29-36(30-43(48)47(41)50)34-11-9-12-35(28-34)46-39-13-4-3-10-33(39)26-27-49-46/h3-30H,1-2H3.

What are the key properties of 10-(3-isoquinolin-1-ylphenyl)-13,13-bis(4-methylphenyl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene?

10-(3-isoquinolin-1-ylphenyl)-13,13-bis(4-methylphenyl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene has a molecular weight of 638.81 g/mol, XLogP of 11.98, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(3-isoquinolin-1-ylphenyl)-13,13-bis(4-methylphenyl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene is sourced from PubChem (CID 157214500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).