8-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene

C42H27N5 — CID 130392995

About 8-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene

8-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene (PubChem CID 130392995) has the molecular formula C42H27N5 and a molecular weight of 601.71 g/mol. Its IUPAC name is 8-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene.

Molecular Properties

• Compound Name: 8-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene
• PubChem CID: 130392995
• Molecular Formula: C42H27N5
• Molecular Weight: 601.71 g/mol
• Exact Mass: 601.23
• IUPAC Name: 8-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene
• SMILES: c1ccc(-c2ccc(-c3cc(-c4cccc(-c5nc6c(nc7ccccn76)c6ccccc56)c4)nc(-c4ccccc4)n3)cc2)cc1
• InChI: InChI=1S/C42H27N5/c1-3-12-28(13-4-1)29-21-23-30(24-22-29)36-27-37(44-41(43-36)31-14-5-2-6-15-31)32-16-11-17-33(26-32)39-34-18-7-8-19-35(34)40-42(46-39)47-25-10-9-20-38(47)45-40/h1-27H
• InChIKey: QSLVAJWMQMFHIA-UHFFFAOYSA-N
• XLogP: 10.16
• TPSA: 55.97 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.71
LogP ≤ 5	10.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 8-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene?

The IUPAC name of 8-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene (CID 130392995) is 8-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene.

What is the SMILES notation for 8-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene?

The canonical SMILES for 8-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene is c1ccc(-c2ccc(-c3cc(-c4cccc(-c5nc6c(nc7ccccn76)c6ccccc56)c4)nc(-c4ccccc4)n3)cc2)cc1.

What is the InChIKey of 8-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene?

The InChIKey is QSLVAJWMQMFHIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H27N5/c1-3-12-28(13-4-1)29-21-23-30(24-22-29)36-27-37(44-41(43-36)31-14-5-2-6-15-31)32-16-11-17-33(26-32)39-34-18-7-8-19-35(34)40-42(46-39)47-25-10-9-20-38(47)45-40/h1-27H.

What are the key properties of 8-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene?

8-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene has a molecular weight of 601.71 g/mol, XLogP of 10.16, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene is sourced from PubChem (CID 130392995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).