(3S)-4-carbazol-9-yl-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methylbutan-2-one;(3S)-4-carbazol-9-yl-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(3-methylcarbazol-9-yl)butan-2-one;(3S)-4-(3-fluoro-6-methylcarbazol-9-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;bis((3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(3-methylcarbazol-9-yl)butan-2-one);methane

C153H128Cl2F10N12O12 — CID 158467359

About (3S)-4-carbazol-9-yl-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methylbutan-2-one;(3S)-4-carbazol-9-yl-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(3-methylcarbazol-9-yl)butan-2-one;(3S)-4-(3-fluoro-6-methylcarbazol-9-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;bis((3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(3-methylcarbazol-9-yl)butan-2-one);methane

(3S)-4-carbazol-9-yl-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methylbutan-2-one;(3S)-4-carbazol-9-yl-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(3-methylcarbazol-9-yl)butan-2-one;(3S)-4-(3-fluoro-6-methylcarbazol-9-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;bis((3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(3-methylcarbazol-9-yl)butan-2-one);methane (PubChem CID 158467359) has the molecular formula C153H128Cl2F10N12O12 and a molecular weight of 2587.66 g/mol. Its IUPAC name is (3S)-4-carbazol-9-yl-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methylbutan-2-one;(3S)-4-carbazol-9-yl-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(3-methylcarbazol-9-yl)butan-2-one;(3S)-4-(3-fluoro-6-methylcarbazol-9-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;bis((3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(3-methylcarbazol-9-yl)butan-2-one);methane.

Molecular Properties

• Compound Name: (3S)-4-carbazol-9-yl-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methylbutan-2-one;(3S)-4-carbazol-9-yl-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(3-methylcarbazol-9-yl)butan-2-one;(3S)-4-(3-fluoro-6-methylcarbazol-9-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;bis((3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(3-methylcarbazol-9-yl)butan-2-one);methane
• PubChem CID: 158467359
• Molecular Formula: C153H128Cl2F10N12O12
• Molecular Weight: 2587.66 g/mol
• Exact Mass: 2584.90
• IUPAC Name: (3S)-4-carbazol-9-yl-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methylbutan-2-one;(3S)-4-carbazol-9-yl-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(3-methylcarbazol-9-yl)butan-2-one;(3S)-4-(3-fluoro-6-methylcarbazol-9-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;bis((3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(3-methylcarbazol-9-yl)butan-2-one);methane
• SMILES: C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2c3ccc(C)cc3c3cc(F)ccc32)cc1C.[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)Cn2c3ccccc3c3cc(C)ccc32)cc1Cl.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2c3ccccc3c3ccccc32)cc1C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2c3ccccc3c3ccccc32)cc1Cl
• InChI: InChI=1S/2C26H21F3N2O2.C26H23FN2O2.C25H21ClN2O2.C25H19F3N2O2.C24H19ClN2O2.CH4/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;1-16-5-9-23-20(11-16)21-14-19(27)7-10-24(21)29(23)15-26(3,31)25(30)13-18-6-8-22(28-4)17(2)12-18;1-16-8-11-23-19(12-16)18-6-4-5-7-22(18)28(23)15-25(2,30)24(29)14-17-9-10-21(27-3)20(26)13-17;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;1-24(29,23(28)14-16-11-12-20(26-2)19(25)13-16)15-27-21-9-5-3-7-17(21)18-8-4-6-10-22(18)27;/h2*4-13,33H,14-15H2,1-2H3;5-12,14,31H,13,15H2,1-3H3;4-13,30H,14-15H2,1-2H3;3-13,32H,14-15H2,1H3;3-13,29H,14-15H2,1H3;1H4/t2*25-;26-;25-;2*24-;/m000000./s1
• InChIKey: HFXNZUQMAODERM-JLILUIEISA-N
• XLogP: 36.13
• TPSA: 279.54 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 30
• Heavy Atoms: 189
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2587.66
LogP ≤ 5	36.13
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

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-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methylbutan-2-one;(3S)-4-carbazol-9-yl-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(3-methylcarbazol-9-yl)butan-2-one;(3S)-4-(3-fluoro-6-methylcarbazol-9-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;bis((3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(3-methylcarbazol-9-yl)butan-2-one);methane?

The IUPAC name of (3S)-4-carbazol-9-yl-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methylbutan-2-one;(3S)-4-carbazol-9-yl-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(3-methylcarbazol-9-yl)butan-2-one;(3S)-4-(3-fluoro-6-methylcarbazol-9-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;bis((3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(3-methylcarbazol-9-yl)butan-2-one);methane (CID 158467359) is (3S)-4-carbazol-9-yl-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methylbutan-2-one;(3S)-4-carbazol-9-yl-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(3-methylcarbazol-9-yl)butan-2-one;(3S)-4-(3-fluoro-6-methylcarbazol-9-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;bis((3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(3-methylcarbazol-9-yl)butan-2-one);methane.

What is the SMILES notation for (3S)-4-carbazol-9-yl-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methylbutan-2-one;(3S)-4-carbazol-9-yl-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(3-methylcarbazol-9-yl)butan-2-one;(3S)-4-(3-fluoro-6-methylcarbazol-9-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;bis((3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(3-methylcarbazol-9-yl)butan-2-one);methane?

The canonical SMILES for (3S)-4-carbazol-9-yl-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methylbutan-2-one;(3S)-4-carbazol-9-yl-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(3-methylcarbazol-9-yl)butan-2-one;(3S)-4-(3-fluoro-6-methylcarbazol-9-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;bis((3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(3-methylcarbazol-9-yl)butan-2-one);methane is C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2c3ccc(C)cc3c3cc(F)ccc32)cc1C.[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)Cn2c3ccccc3c3cc(C)ccc32)cc1Cl.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2c3ccccc3c3ccccc32)cc1C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2c3ccccc3c3ccccc32)cc1Cl.

What is the InChIKey of (3S)-4-carbazol-9-yl-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methylbutan-2-one;(3S)-4-carbazol-9-yl-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(3-methylcarbazol-9-yl)butan-2-one;(3S)-4-(3-fluoro-6-methylcarbazol-9-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;bis((3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(3-methylcarbazol-9-yl)butan-2-one);methane?

The InChIKey is HFXNZUQMAODERM-JLILUIEISA-N. The full InChI is InChI=1S/2C26H21F3N2O2.C26H23FN2O2.C25H21ClN2O2.C25H19F3N2O2.C24H19ClN2O2.CH4/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;1-16-5-9-23-20(11-16)21-14-19(27)7-10-24(21)29(23)15-26(3,31)25(30)13-18-6-8-22(28-4)17(2)12-18;1-16-8-11-23-19(12-16)18-6-4-5-7-22(18)28(23)15-25(2,30)24(29)14-17-9-10-21(27-3)20(26)13-17;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;1-24(29,23(28)14-16-11-12-20(26-2)19(25)13-16)15-27-21-9-5-3-7-17(21)18-8-4-6-10-22(18)27;/h2*4-13,33H,14-15H2,1-2H3;5-12,14,31H,13,15H2,1-3H3;4-13,30H,14-15H2,1-2H3;3-13,32H,14-15H2,1H3;3-13,29H,14-15H2,1H3;1H4/t2*25-;26-;25-;2*24-;/m000000./s1.

What are the key properties of (3S)-4-carbazol-9-yl-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methylbutan-2-one;(3S)-4-carbazol-9-yl-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(3-methylcarbazol-9-yl)butan-2-one;(3S)-4-(3-fluoro-6-methylcarbazol-9-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;bis((3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(3-methylcarbazol-9-yl)butan-2-one);methane?

(3S)-4-carbazol-9-yl-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methylbutan-2-one;(3S)-4-carbazol-9-yl-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(3-methylcarbazol-9-yl)butan-2-one;(3S)-4-(3-fluoro-6-methylcarbazol-9-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;bis((3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(3-methylcarbazol-9-yl)butan-2-one);methane has a molecular weight of 2587.66 g/mol, XLogP of 36.13, 30 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-carbazol-9-yl-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methylbutan-2-one;(3S)-4-carbazol-9-yl-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(3-methylcarbazol-9-yl)butan-2-one;(3S)-4-(3-fluoro-6-methylcarbazol-9-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;bis((3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(3-methylcarbazol-9-yl)butan-2-one);methane is sourced from PubChem (CID 158467359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).