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

C54H35N5 — CID 130393615

About 8-[4-[3-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-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-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]phenyl]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 130393615) has the molecular formula C54H35N5 and a molecular weight of 753.91 g/mol. Its IUPAC name is 8-[4-[3-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]phenyl]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-[4-[3-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]phenyl]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: 130393615
• Molecular Formula: C54H35N5
• Molecular Weight: 753.91 g/mol
• Exact Mass: 753.29
• IUPAC Name: 8-[4-[3-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]phenyl]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(-c4ccc(-c5ccccc5)cc4)nc(-c4cccc(-c5ccc(-c6nc7c(nc8ccccn87)c7ccccc67)cc5)c4)n3)cc2)cc1
• InChI: InChI=1S/C54H35N5/c1-3-12-36(13-4-1)38-21-27-41(28-22-38)48-35-49(42-29-23-39(24-30-42)37-14-5-2-6-15-37)56-53(55-48)45-17-11-16-44(34-45)40-25-31-43(32-26-40)51-46-18-7-8-19-47(46)52-54(58-51)59-33-10-9-20-50(59)57-52/h1-35H
• InChIKey: NUBRHBAMIBEHBL-UHFFFAOYSA-N
• XLogP: 13.49
• TPSA: 55.97 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.91
LogP ≤ 5	13.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 8-[4-[3-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]phenyl]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-[4-[3-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene (CID 130393615) is 8-[4-[3-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]phenyl]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-[4-[3-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]phenyl]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-[4-[3-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]phenyl]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(-c4ccc(-c5ccccc5)cc4)nc(-c4cccc(-c5ccc(-c6nc7c(nc8ccccn87)c7ccccc67)cc5)c4)n3)cc2)cc1.

What is the InChIKey of 8-[4-[3-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]phenyl]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 NUBRHBAMIBEHBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H35N5/c1-3-12-36(13-4-1)38-21-27-41(28-22-38)48-35-49(42-29-23-39(24-30-42)37-14-5-2-6-15-37)56-53(55-48)45-17-11-16-44(34-45)40-25-31-43(32-26-40)51-46-18-7-8-19-47(46)52-54(58-51)59-33-10-9-20-50(59)57-52/h1-35H.

What are the key properties of 8-[4-[3-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-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-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]phenyl]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 753.91 g/mol, XLogP of 13.49, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-[3-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]phenyl]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 130393615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).