8-[4-[4-[2-(4-phenylcyclohexa-1,3-dien-1-yl)-6-pyridin-2-ylpyrimidin-4-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

C47H32N6 — CID 146325258

About 8-[4-[4-[2-(4-phenylcyclohexa-1,3-dien-1-yl)-6-pyridin-2-ylpyrimidin-4-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-[4-[2-(4-phenylcyclohexa-1,3-dien-1-yl)-6-pyridin-2-ylpyrimidin-4-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 146325258) has the molecular formula C47H32N6 and a molecular weight of 680.82 g/mol. Its IUPAC name is 8-[4-[4-[2-(4-phenylcyclohexa-1,3-dien-1-yl)-6-pyridin-2-ylpyrimidin-4-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-[4-[2-(4-phenylcyclohexa-1,3-dien-1-yl)-6-pyridin-2-ylpyrimidin-4-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: 146325258
• Molecular Formula: C47H32N6
• Molecular Weight: 680.82 g/mol
• Exact Mass: 680.27
• IUPAC Name: 8-[4-[4-[2-(4-phenylcyclohexa-1,3-dien-1-yl)-6-pyridin-2-ylpyrimidin-4-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: C1=C(c2ccccc2)CCC(c2nc(-c3ccc(-c4ccc(-c5nc6c(nc7ccccn76)c6ccccc56)cc4)cc3)cc(-c3ccccn3)n2)=C1
• InChI: InChI=1S/C47H32N6/c1-2-10-31(11-3-1)32-20-26-37(27-21-32)46-49-41(30-42(50-46)40-14-6-8-28-48-40)35-22-16-33(17-23-35)34-18-24-36(25-19-34)44-38-12-4-5-13-39(38)45-47(52-44)53-29-9-7-15-43(53)51-45/h1-20,22-26,28-30H,21,27H2
• InChIKey: JDCYIEVCQSFPRV-UHFFFAOYSA-N
• XLogP: 11.15
• TPSA: 68.86 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.82
LogP ≤ 5	11.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 8-[4-[4-[2-(4-phenylcyclohexa-1,3-dien-1-yl)-6-pyridin-2-ylpyrimidin-4-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-[4-[2-(4-phenylcyclohexa-1,3-dien-1-yl)-6-pyridin-2-ylpyrimidin-4-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 146325258) is 8-[4-[4-[2-(4-phenylcyclohexa-1,3-dien-1-yl)-6-pyridin-2-ylpyrimidin-4-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-[4-[2-(4-phenylcyclohexa-1,3-dien-1-yl)-6-pyridin-2-ylpyrimidin-4-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-[4-[2-(4-phenylcyclohexa-1,3-dien-1-yl)-6-pyridin-2-ylpyrimidin-4-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 C1=C(c2ccccc2)CCC(c2nc(-c3ccc(-c4ccc(-c5nc6c(nc7ccccn76)c6ccccc56)cc4)cc3)cc(-c3ccccn3)n2)=C1.

What is the InChIKey of 8-[4-[4-[2-(4-phenylcyclohexa-1,3-dien-1-yl)-6-pyridin-2-ylpyrimidin-4-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 JDCYIEVCQSFPRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H32N6/c1-2-10-31(11-3-1)32-20-26-37(27-21-32)46-49-41(30-42(50-46)40-14-6-8-28-48-40)35-22-16-33(17-23-35)34-18-24-36(25-19-34)44-38-12-4-5-13-39(38)45-47(52-44)53-29-9-7-15-43(53)51-45/h1-20,22-26,28-30H,21,27H2.

What are the key properties of 8-[4-[4-[2-(4-phenylcyclohexa-1,3-dien-1-yl)-6-pyridin-2-ylpyrimidin-4-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-[4-[2-(4-phenylcyclohexa-1,3-dien-1-yl)-6-pyridin-2-ylpyrimidin-4-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 680.82 g/mol, XLogP of 11.15, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-[4-[2-(4-phenylcyclohexa-1,3-dien-1-yl)-6-pyridin-2-ylpyrimidin-4-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 146325258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).