14-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-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

C41H27N5 — CID 142397265

About 14-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-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-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-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 142397265) has the molecular formula C41H27N5 and a molecular weight of 589.70 g/mol. Its IUPAC name is 14-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-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-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-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: 142397265
• Molecular Formula: C41H27N5
• Molecular Weight: 589.70 g/mol
• Exact Mass: 589.23
• IUPAC Name: 14-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-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(N4c5ccccc5-c5ccccc5-n5c4nc4ccccc45)nc(-c4ccccc4)n3)cc2)cc1
• InChI: InChI=1S/C41H27N5/c1-3-13-28(14-4-1)29-23-25-30(26-24-29)35-27-39(44-40(42-35)31-15-5-2-6-16-31)46-37-21-11-8-18-33(37)32-17-7-10-20-36(32)45-38-22-12-9-19-34(38)43-41(45)46/h1-27H
• InChIKey: MFNDTAXWJZJTFC-UHFFFAOYSA-N
• XLogP: 10.27
• TPSA: 46.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.70
LogP ≤ 5	10.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 14-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-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-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-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 142397265) is 14-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-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-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-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-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-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(N4c5ccccc5-c5ccccc5-n5c4nc4ccccc45)nc(-c4ccccc4)n3)cc2)cc1.

What is the InChIKey of 14-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-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 MFNDTAXWJZJTFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H27N5/c1-3-13-28(14-4-1)29-23-25-30(26-24-29)35-27-39(44-40(42-35)31-15-5-2-6-16-31)46-37-21-11-8-18-33(37)32-17-7-10-20-36(32)45-38-22-12-9-19-34(38)43-41(45)46/h1-27H.

What are the key properties of 14-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-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-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-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 589.70 g/mol, XLogP of 10.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-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 142397265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).