3-[4-[3-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-3-pyridinyl]-4-[3-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile

C52H29F9N4 — CID 159152153

About 3-[4-[3-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-3-pyridinyl]-4-[3-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile

3-[4-[3-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-3-pyridinyl]-4-[3-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile (PubChem CID 159152153) has the molecular formula C52H29F9N4 and a molecular weight of 880.81 g/mol. Its IUPAC name is 3-[4-[3-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-3-pyridinyl]-4-[3-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[4-[3-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-3-pyridinyl]-4-[3-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile
• PubChem CID: 159152153
• Molecular Formula: C52H29F9N4
• Molecular Weight: 880.81 g/mol
• Exact Mass: 880.22
• IUPAC Name: 3-[4-[3-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-3-pyridinyl]-4-[3-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile
• SMILES: Cc1cc(-c2ccc3c(c2)c2ccccc2n3-c2ccc(C#N)cc2-c2cnccc2-n2c3ccccc3c3cc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)ccc32)cc(C(F)(F)F)c1
• InChI: InChI=1S/C52H29F9N4/c1-29-18-33(21-35(19-29)50(53,54)55)31-11-14-47-41(24-31)38-6-2-4-8-44(38)64(47)46-13-10-30(27-62)20-40(46)43-28-63-17-16-49(43)65-45-9-5-3-7-39(45)42-25-32(12-15-48(42)65)34-22-36(51(56,57)58)26-37(23-34)52(59,60)61/h2-26,28H,1H3
• InChIKey: MXSTUZNAJBPKGQ-UHFFFAOYSA-N
• XLogP: 15.51
• TPSA: 46.54 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	880.81
LogP ≤ 5	15.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-3-pyridinyl]-4-[3-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile?

The IUPAC name of 3-[4-[3-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-3-pyridinyl]-4-[3-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile (CID 159152153) is 3-[4-[3-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-3-pyridinyl]-4-[3-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile.

What is the SMILES notation for 3-[4-[3-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-3-pyridinyl]-4-[3-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile?

The canonical SMILES for 3-[4-[3-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-3-pyridinyl]-4-[3-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile is Cc1cc(-c2ccc3c(c2)c2ccccc2n3-c2ccc(C#N)cc2-c2cnccc2-n2c3ccccc3c3cc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)ccc32)cc(C(F)(F)F)c1.

What is the InChIKey of 3-[4-[3-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-3-pyridinyl]-4-[3-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile?

The InChIKey is MXSTUZNAJBPKGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H29F9N4/c1-29-18-33(21-35(19-29)50(53,54)55)31-11-14-47-41(24-31)38-6-2-4-8-44(38)64(47)46-13-10-30(27-62)20-40(46)43-28-63-17-16-49(43)65-45-9-5-3-7-39(45)42-25-32(12-15-48(42)65)34-22-36(51(56,57)58)26-37(23-34)52(59,60)61/h2-26,28H,1H3.

What are the key properties of 3-[4-[3-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-3-pyridinyl]-4-[3-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile?

3-[4-[3-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-3-pyridinyl]-4-[3-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile has a molecular weight of 880.81 g/mol, XLogP of 15.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-3-pyridinyl]-4-[3-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile is sourced from PubChem (CID 159152153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).