9-[4-[2-[4-(3,6-dibromocarbazol-9-yl)phenyl]-5-(trifluoromethyl)pyrimidin-4-yl]phenyl]-1,3,6,8-tetramethylcarbazole

C45H31Br2F3N4 — CID 151205760

About 9-[4-[2-[4-(3,6-dibromocarbazol-9-yl)phenyl]-5-(trifluoromethyl)pyrimidin-4-yl]phenyl]-1,3,6,8-tetramethylcarbazole

9-[4-[2-[4-(3,6-dibromocarbazol-9-yl)phenyl]-5-(trifluoromethyl)pyrimidin-4-yl]phenyl]-1,3,6,8-tetramethylcarbazole (PubChem CID 151205760) has the molecular formula C45H31Br2F3N4 and a molecular weight of 844.57 g/mol. Its IUPAC name is 9-[4-[2-[4-(3,6-dibromocarbazol-9-yl)phenyl]-5-(trifluoromethyl)pyrimidin-4-yl]phenyl]-1,3,6,8-tetramethylcarbazole.

Molecular Properties

• Compound Name: 9-[4-[2-[4-(3,6-dibromocarbazol-9-yl)phenyl]-5-(trifluoromethyl)pyrimidin-4-yl]phenyl]-1,3,6,8-tetramethylcarbazole
• PubChem CID: 151205760
• Molecular Formula: C45H31Br2F3N4
• Molecular Weight: 844.57 g/mol
• Exact Mass: 842.09
• IUPAC Name: 9-[4-[2-[4-(3,6-dibromocarbazol-9-yl)phenyl]-5-(trifluoromethyl)pyrimidin-4-yl]phenyl]-1,3,6,8-tetramethylcarbazole
• SMILES: Cc1cc(C)c2c(c1)c1cc(C)cc(C)c1n2-c1ccc(-c2nc(-c3ccc(-n4c5ccc(Br)cc5c5cc(Br)ccc54)cc3)ncc2C(F)(F)F)cc1
• InChI: InChI=1S/C45H31Br2F3N4/c1-24-17-26(3)42-36(19-24)37-20-25(2)18-27(4)43(37)54(42)33-11-5-28(6-12-33)41-38(45(48,49)50)23-51-44(52-41)29-7-13-32(14-8-29)53-39-15-9-30(46)21-34(39)35-22-31(47)10-16-40(35)53/h5-23H,1-4H3
• InChIKey: NJFYCLHCTXLXBX-UHFFFAOYSA-N
• XLogP: 13.78
• TPSA: 35.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	844.57
LogP ≤ 5	13.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 9-[4-[2-[4-(3,6-dibromocarbazol-9-yl)phenyl]-5-(trifluoromethyl)pyrimidin-4-yl]phenyl]-1,3,6,8-tetramethylcarbazole?

The IUPAC name of 9-[4-[2-[4-(3,6-dibromocarbazol-9-yl)phenyl]-5-(trifluoromethyl)pyrimidin-4-yl]phenyl]-1,3,6,8-tetramethylcarbazole (CID 151205760) is 9-[4-[2-[4-(3,6-dibromocarbazol-9-yl)phenyl]-5-(trifluoromethyl)pyrimidin-4-yl]phenyl]-1,3,6,8-tetramethylcarbazole.

What is the SMILES notation for 9-[4-[2-[4-(3,6-dibromocarbazol-9-yl)phenyl]-5-(trifluoromethyl)pyrimidin-4-yl]phenyl]-1,3,6,8-tetramethylcarbazole?

The canonical SMILES for 9-[4-[2-[4-(3,6-dibromocarbazol-9-yl)phenyl]-5-(trifluoromethyl)pyrimidin-4-yl]phenyl]-1,3,6,8-tetramethylcarbazole is Cc1cc(C)c2c(c1)c1cc(C)cc(C)c1n2-c1ccc(-c2nc(-c3ccc(-n4c5ccc(Br)cc5c5cc(Br)ccc54)cc3)ncc2C(F)(F)F)cc1.

What is the InChIKey of 9-[4-[2-[4-(3,6-dibromocarbazol-9-yl)phenyl]-5-(trifluoromethyl)pyrimidin-4-yl]phenyl]-1,3,6,8-tetramethylcarbazole?

The InChIKey is NJFYCLHCTXLXBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H31Br2F3N4/c1-24-17-26(3)42-36(19-24)37-20-25(2)18-27(4)43(37)54(42)33-11-5-28(6-12-33)41-38(45(48,49)50)23-51-44(52-41)29-7-13-32(14-8-29)53-39-15-9-30(46)21-34(39)35-22-31(47)10-16-40(35)53/h5-23H,1-4H3.

What are the key properties of 9-[4-[2-[4-(3,6-dibromocarbazol-9-yl)phenyl]-5-(trifluoromethyl)pyrimidin-4-yl]phenyl]-1,3,6,8-tetramethylcarbazole?

9-[4-[2-[4-(3,6-dibromocarbazol-9-yl)phenyl]-5-(trifluoromethyl)pyrimidin-4-yl]phenyl]-1,3,6,8-tetramethylcarbazole has a molecular weight of 844.57 g/mol, XLogP of 13.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[2-[4-(3,6-dibromocarbazol-9-yl)phenyl]-5-(trifluoromethyl)pyrimidin-4-yl]phenyl]-1,3,6,8-tetramethylcarbazole is sourced from PubChem (CID 151205760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).