14-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaene

C47H31N5 — CID 142397344

About 14-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaene

14-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaene (PubChem CID 142397344) has the molecular formula C47H31N5 and a molecular weight of 665.80 g/mol. Its IUPAC name is 14-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaene.

Molecular Properties

• Compound Name: 14-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaene
• PubChem CID: 142397344
• Molecular Formula: C47H31N5
• Molecular Weight: 665.80 g/mol
• Exact Mass: 665.26
• IUPAC Name: 14-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaene
• SMILES: c1ccc(-c2ccc(-c3cc(-c4cccc(N5c6ccccc6-c6ccccc6-n6c5nc5ccccc56)c4)nc(-c4ccccc4)n3)cc2)cc1
• InChI: InChI=1S/C47H31N5/c1-3-14-32(15-4-1)33-26-28-34(29-27-33)41-31-42(49-46(48-41)35-16-5-2-6-17-35)36-18-13-19-37(30-36)51-43-23-10-7-20-38(43)39-21-8-11-24-44(39)52-45-25-12-9-22-40(45)50-47(51)52/h1-31H
• InChIKey: KSMIPJLABPICRR-UHFFFAOYSA-N
• XLogP: 11.93
• TPSA: 46.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.80
LogP ≤ 5	11.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 14-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaene?

The IUPAC name of 14-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaene (CID 142397344) is 14-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaene.

What is the SMILES notation for 14-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaene?

The canonical SMILES for 14-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaene is c1ccc(-c2ccc(-c3cc(-c4cccc(N5c6ccccc6-c6ccccc6-n6c5nc5ccccc56)c4)nc(-c4ccccc4)n3)cc2)cc1.

What is the InChIKey of 14-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaene?

The InChIKey is KSMIPJLABPICRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H31N5/c1-3-14-32(15-4-1)33-26-28-34(29-27-33)41-31-42(49-46(48-41)35-16-5-2-6-17-35)36-18-13-19-37(30-36)51-43-23-10-7-20-38(43)39-21-8-11-24-44(39)52-45-25-12-9-22-40(45)50-47(51)52/h1-31H.

What are the key properties of 14-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaene?

14-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaene has a molecular weight of 665.80 g/mol, XLogP of 11.93, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaene is sourced from PubChem (CID 142397344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).