(3S)-4-carbazol-9-yl-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;bis((3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(3-methylcarbazol-9-yl)butan-2-one)

C77H61F9N6O6 — CID 158783441

About (3S)-4-carbazol-9-yl-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;bis((3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(3-methylcarbazol-9-yl)butan-2-one)

(3S)-4-carbazol-9-yl-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;bis((3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(3-methylcarbazol-9-yl)butan-2-one) (PubChem CID 158783441) has the molecular formula C77H61F9N6O6 and a molecular weight of 1337.35 g/mol. Its IUPAC name is (3S)-4-carbazol-9-yl-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;bis((3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(3-methylcarbazol-9-yl)butan-2-one).

Molecular Properties

• Compound Name: (3S)-4-carbazol-9-yl-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;bis((3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(3-methylcarbazol-9-yl)butan-2-one)
• PubChem CID: 158783441
• Molecular Formula: C77H61F9N6O6
• Molecular Weight: 1337.35 g/mol
• Exact Mass: 1336.45
• IUPAC Name: (3S)-4-carbazol-9-yl-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;bis((3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(3-methylcarbazol-9-yl)butan-2-one)
• SMILES: [C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2c3ccccc3c3cc(C)ccc32)cc1C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2c3ccccc3c3cc(C)ccc32)cc1C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2c3ccccc3c3ccccc32)cc1C(F)(F)F
• InChI: InChI=1S/2C26H21F3N2O2.C25H19F3N2O2/c2*1-16-8-11-23-19(12-16)18-6-4-5-7-22(18)31(23)15-25(2,33)24(32)14-17-9-10-21(30-3)20(13-17)26(27,28)29;1-24(32,23(31)14-16-11-12-20(29-2)19(13-16)25(26,27)28)15-30-21-9-5-3-7-17(21)18-8-4-6-10-22(18)30/h2*4-13,33H,14-15H2,1-2H3;3-13,32H,14-15H2,1H3/t2*25-;24-/m000/s1
• InChIKey: IRJJPMCUCRLXFD-BFWMNUGYSA-N
• XLogP: 18.40
• TPSA: 139.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1337.35
LogP ≤ 5	18.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-4-carbazol-9-yl-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;bis((3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(3-methylcarbazol-9-yl)butan-2-one)?

The IUPAC name of (3S)-4-carbazol-9-yl-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;bis((3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(3-methylcarbazol-9-yl)butan-2-one) (CID 158783441) is (3S)-4-carbazol-9-yl-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;bis((3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(3-methylcarbazol-9-yl)butan-2-one).

What is the SMILES notation for (3S)-4-carbazol-9-yl-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;bis((3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(3-methylcarbazol-9-yl)butan-2-one)?

The canonical SMILES for (3S)-4-carbazol-9-yl-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;bis((3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(3-methylcarbazol-9-yl)butan-2-one) is [C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2c3ccccc3c3cc(C)ccc32)cc1C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2c3ccccc3c3cc(C)ccc32)cc1C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2c3ccccc3c3ccccc32)cc1C(F)(F)F.

What is the InChIKey of (3S)-4-carbazol-9-yl-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;bis((3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(3-methylcarbazol-9-yl)butan-2-one)?

The InChIKey is IRJJPMCUCRLXFD-BFWMNUGYSA-N. The full InChI is InChI=1S/2C26H21F3N2O2.C25H19F3N2O2/c2*1-16-8-11-23-19(12-16)18-6-4-5-7-22(18)31(23)15-25(2,33)24(32)14-17-9-10-21(30-3)20(13-17)26(27,28)29;1-24(32,23(31)14-16-11-12-20(29-2)19(13-16)25(26,27)28)15-30-21-9-5-3-7-17(21)18-8-4-6-10-22(18)30/h2*4-13,33H,14-15H2,1-2H3;3-13,32H,14-15H2,1H3/t2*25-;24-/m000/s1.

What are the key properties of (3S)-4-carbazol-9-yl-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;bis((3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(3-methylcarbazol-9-yl)butan-2-one)?

(3S)-4-carbazol-9-yl-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;bis((3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(3-methylcarbazol-9-yl)butan-2-one) has a molecular weight of 1337.35 g/mol, XLogP of 18.40, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-carbazol-9-yl-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;bis((3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(3-methylcarbazol-9-yl)butan-2-one) is sourced from PubChem (CID 158783441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).