15-[4-[3-[3-(6-phenyl-2-pyridinyl)phenyl]phenyl]phenyl]-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene

C48H31N3 — CID 139516452

About 15-[4-[3-[3-(6-phenyl-2-pyridinyl)phenyl]phenyl]phenyl]-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene

15-[4-[3-[3-(6-phenyl-2-pyridinyl)phenyl]phenyl]phenyl]-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene (PubChem CID 139516452) has the molecular formula C48H31N3 and a molecular weight of 649.80 g/mol. Its IUPAC name is 15-[4-[3-[3-(6-phenyl-2-pyridinyl)phenyl]phenyl]phenyl]-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene.

Molecular Properties

• Compound Name: 15-[4-[3-[3-(6-phenyl-2-pyridinyl)phenyl]phenyl]phenyl]-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene
• PubChem CID: 139516452
• Molecular Formula: C48H31N3
• Molecular Weight: 649.80 g/mol
• Exact Mass: 649.25
• IUPAC Name: 15-[4-[3-[3-(6-phenyl-2-pyridinyl)phenyl]phenyl]phenyl]-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene
• SMILES: c1ccc(-c2cccc(-c3cccc(-c4cccc(-c5ccc(-c6nc7cccc8c7n6-c6ccccc6-c6ccccc6-8)cc5)c4)c3)n2)cc1
• InChI: InChI=1S/C48H31N3/c1-2-12-33(13-3-1)43-22-11-23-44(49-43)38-17-9-16-37(31-38)36-15-8-14-35(30-36)32-26-28-34(29-27-32)48-50-45-24-10-21-42-40-19-5-4-18-39(40)41-20-6-7-25-46(41)51(48)47(42)45/h1-31H
• InChIKey: NHTKKHOVQQAWKX-UHFFFAOYSA-N
• XLogP: 12.40
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.80
LogP ≤ 5	12.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 15-[4-[3-[3-(6-phenyl-2-pyridinyl)phenyl]phenyl]phenyl]-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene?

The IUPAC name of 15-[4-[3-[3-(6-phenyl-2-pyridinyl)phenyl]phenyl]phenyl]-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene (CID 139516452) is 15-[4-[3-[3-(6-phenyl-2-pyridinyl)phenyl]phenyl]phenyl]-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene.

What is the SMILES notation for 15-[4-[3-[3-(6-phenyl-2-pyridinyl)phenyl]phenyl]phenyl]-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene?

The canonical SMILES for 15-[4-[3-[3-(6-phenyl-2-pyridinyl)phenyl]phenyl]phenyl]-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene is c1ccc(-c2cccc(-c3cccc(-c4cccc(-c5ccc(-c6nc7cccc8c7n6-c6ccccc6-c6ccccc6-8)cc5)c4)c3)n2)cc1.

What is the InChIKey of 15-[4-[3-[3-(6-phenyl-2-pyridinyl)phenyl]phenyl]phenyl]-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene?

The InChIKey is NHTKKHOVQQAWKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H31N3/c1-2-12-33(13-3-1)43-22-11-23-44(49-43)38-17-9-16-37(31-38)36-15-8-14-35(30-36)32-26-28-34(29-27-32)48-50-45-24-10-21-42-40-19-5-4-18-39(40)41-20-6-7-25-46(41)51(48)47(42)45/h1-31H.

What are the key properties of 15-[4-[3-[3-(6-phenyl-2-pyridinyl)phenyl]phenyl]phenyl]-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene?

15-[4-[3-[3-(6-phenyl-2-pyridinyl)phenyl]phenyl]phenyl]-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene has a molecular weight of 649.80 g/mol, XLogP of 12.40, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 15-[4-[3-[3-(6-phenyl-2-pyridinyl)phenyl]phenyl]phenyl]-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene is sourced from PubChem (CID 139516452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).