9-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-1,2,3,4,5,6,7,8-octafluorocarbazole

C40H19F8N3 — CID 88529249

About 9-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-1,2,3,4,5,6,7,8-octafluorocarbazole

9-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-1,2,3,4,5,6,7,8-octafluorocarbazole (PubChem CID 88529249) has the molecular formula C40H19F8N3 and a molecular weight of 693.60 g/mol. Its IUPAC name is 9-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-1,2,3,4,5,6,7,8-octafluorocarbazole.

Molecular Properties

• Compound Name: 9-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-1,2,3,4,5,6,7,8-octafluorocarbazole
• PubChem CID: 88529249
• Molecular Formula: C40H19F8N3
• Molecular Weight: 693.60 g/mol
• Exact Mass: 693.15
• IUPAC Name: 9-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-1,2,3,4,5,6,7,8-octafluorocarbazole
• SMILES: Fc1c(F)c(F)c2c(c1F)c1c(F)c(F)c(F)c(F)c1n2-c1cccc(-c2cccc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)c2)c1
• InChI: InChI=1S/C40H19F8N3/c41-30-28-29-31(42)33(44)35(46)37(48)39(29)51(38(28)36(47)34(45)32(30)43)25-16-8-14-23(18-25)22-13-7-15-24(17-22)27-19-26(20-9-3-1-4-10-20)49-40(50-27)21-11-5-2-6-12-21/h1-19H
• InChIKey: PKWSSWREPRHNGC-UHFFFAOYSA-N
• XLogP: 11.35
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.60
LogP ≤ 5	11.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-1,2,3,4,5,6,7,8-octafluorocarbazole?

The IUPAC name of 9-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-1,2,3,4,5,6,7,8-octafluorocarbazole (CID 88529249) is 9-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-1,2,3,4,5,6,7,8-octafluorocarbazole.

What is the SMILES notation for 9-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-1,2,3,4,5,6,7,8-octafluorocarbazole?

The canonical SMILES for 9-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-1,2,3,4,5,6,7,8-octafluorocarbazole is Fc1c(F)c(F)c2c(c1F)c1c(F)c(F)c(F)c(F)c1n2-c1cccc(-c2cccc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)c2)c1.

What is the InChIKey of 9-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-1,2,3,4,5,6,7,8-octafluorocarbazole?

The InChIKey is PKWSSWREPRHNGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H19F8N3/c41-30-28-29-31(42)33(44)35(46)37(48)39(29)51(38(28)36(47)34(45)32(30)43)25-16-8-14-23(18-25)22-13-7-15-24(17-22)27-19-26(20-9-3-1-4-10-20)49-40(50-27)21-11-5-2-6-12-21/h1-19H.

What are the key properties of 9-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-1,2,3,4,5,6,7,8-octafluorocarbazole?

9-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-1,2,3,4,5,6,7,8-octafluorocarbazole has a molecular weight of 693.60 g/mol, XLogP of 11.35, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-1,2,3,4,5,6,7,8-octafluorocarbazole is sourced from PubChem (CID 88529249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).