8-[4-[3-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]cyclohexa-1,5-dien-1-yl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene

C48H33N5 — CID 146325317

About 8-[4-[3-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]cyclohexa-1,5-dien-1-yl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene

8-[4-[3-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]cyclohexa-1,5-dien-1-yl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene (PubChem CID 146325317) has the molecular formula C48H33N5 and a molecular weight of 679.83 g/mol. Its IUPAC name is 8-[4-[3-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]cyclohexa-1,5-dien-1-yl]-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-[4-[3-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]cyclohexa-1,5-dien-1-yl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene
• PubChem CID: 146325317
• Molecular Formula: C48H33N5
• Molecular Weight: 679.83 g/mol
• Exact Mass: 679.27
• IUPAC Name: 8-[4-[3-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]cyclohexa-1,5-dien-1-yl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene
• SMILES: C1=CC(c2cccc(-c3cc(-c4ccccc4)nc(-c4cccc(-c5ccccc5)c4)n3)c2)CC=C1c1nc2c(nc3ccccn32)c2ccccc12
• InChI: InChI=1S/C48H33N5/c1-3-13-32(14-4-1)37-18-12-20-39(30-37)47-49-42(34-15-5-2-6-16-34)31-43(50-47)38-19-11-17-36(29-38)33-24-26-35(27-25-33)45-40-21-7-8-22-41(40)46-48(52-45)53-28-10-9-23-44(53)51-46/h1-24,26-31,33H,25H2
• InChIKey: KFBVVVGJSIKHGZ-UHFFFAOYSA-N
• XLogP: 11.62
• TPSA: 55.97 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.83
LogP ≤ 5	11.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 8-[4-[3-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]cyclohexa-1,5-dien-1-yl]-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-[4-[3-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]cyclohexa-1,5-dien-1-yl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene (CID 146325317) is 8-[4-[3-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]cyclohexa-1,5-dien-1-yl]-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-[4-[3-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]cyclohexa-1,5-dien-1-yl]-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-[4-[3-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]cyclohexa-1,5-dien-1-yl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene is C1=CC(c2cccc(-c3cc(-c4ccccc4)nc(-c4cccc(-c5ccccc5)c4)n3)c2)CC=C1c1nc2c(nc3ccccn32)c2ccccc12.

What is the InChIKey of 8-[4-[3-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]cyclohexa-1,5-dien-1-yl]-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 KFBVVVGJSIKHGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H33N5/c1-3-13-32(14-4-1)37-18-12-20-39(30-37)47-49-42(34-15-5-2-6-16-34)31-43(50-47)38-19-11-17-36(29-38)33-24-26-35(27-25-33)45-40-21-7-8-22-41(40)46-48(52-45)53-28-10-9-23-44(53)51-46/h1-24,26-31,33H,25H2.

What are the key properties of 8-[4-[3-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]cyclohexa-1,5-dien-1-yl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene?

8-[4-[3-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]cyclohexa-1,5-dien-1-yl]-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 679.83 g/mol, XLogP of 11.62, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-[3-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]cyclohexa-1,5-dien-1-yl]-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 146325317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).