14-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]-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 146390552

About 14-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]-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-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]-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 146390552) has the molecular formula C47H31N5 and a molecular weight of 665.80 g/mol. Its IUPAC name is 14-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]-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-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]-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: 146390552
• Molecular Formula: C47H31N5
• Molecular Weight: 665.80 g/mol
• Exact Mass: 665.26
• IUPAC Name: 14-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]-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(-c4ccc(-c5ccccc5)cc4)nc(N4c5ccccc5-c5ccccc5-n5c4nc4ccccc45)n3)cc2)cc1
• InChI: InChI=1S/C47H31N5/c1-3-13-32(14-4-1)34-23-27-36(28-24-34)41-31-42(37-29-25-35(26-30-37)33-15-5-2-6-16-33)49-46(48-41)52-44-21-11-8-18-39(44)38-17-7-10-20-43(38)51-45-22-12-9-19-40(45)50-47(51)52/h1-31H
• InChIKey: KFVVHARCDJDYMW-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-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]-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-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]-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 146390552) is 14-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]-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-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]-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-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]-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(-c4ccc(-c5ccccc5)cc4)nc(N4c5ccccc5-c5ccccc5-n5c4nc4ccccc45)n3)cc2)cc1.

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

What are the key properties of 14-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]-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-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]-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-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]-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 146390552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).