4-(2-isocyanophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;4-(3-isocyanophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;3,7,7-trimethyl-4-(3-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;(4R)-3,7,7-trimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;4-(3,7,7-trimethyl-5-oxo-4,6,8,9-tetrahydro-2H-benzo[f]indazol-4-yl)benzonitrile;3,7,7-trimethyl-4-[4-(trifluoromethyl)phenyl]-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one

C126H132F3N15O6 — CID 158205444

About 4-(2-isocyanophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;4-(3-isocyanophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;3,7,7-trimethyl-4-(3-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;(4R)-3,7,7-trimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;4-(3,7,7-trimethyl-5-oxo-4,6,8,9-tetrahydro-2H-benzo[f]indazol-4-yl)benzonitrile;3,7,7-trimethyl-4-[4-(trifluoromethyl)phenyl]-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one

4-(2-isocyanophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;4-(3-isocyanophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;3,7,7-trimethyl-4-(3-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;(4R)-3,7,7-trimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;4-(3,7,7-trimethyl-5-oxo-4,6,8,9-tetrahydro-2H-benzo[f]indazol-4-yl)benzonitrile;3,7,7-trimethyl-4-[4-(trifluoromethyl)phenyl]-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one (PubChem CID 158205444) has the molecular formula C126H132F3N15O6 and a molecular weight of 2009.53 g/mol. Its IUPAC name is 4-(2-isocyanophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;4-(3-isocyanophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;3,7,7-trimethyl-4-(3-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;(4R)-3,7,7-trimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;4-(3,7,7-trimethyl-5-oxo-4,6,8,9-tetrahydro-2H-benzo[f]indazol-4-yl)benzonitrile;3,7,7-trimethyl-4-[4-(trifluoromethyl)phenyl]-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one.

Molecular Properties

• Compound Name: 4-(2-isocyanophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;4-(3-isocyanophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;3,7,7-trimethyl-4-(3-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;(4R)-3,7,7-trimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;4-(3,7,7-trimethyl-5-oxo-4,6,8,9-tetrahydro-2H-benzo[f]indazol-4-yl)benzonitrile;3,7,7-trimethyl-4-[4-(trifluoromethyl)phenyl]-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one
• PubChem CID: 158205444
• Molecular Formula: C126H132F3N15O6
• Molecular Weight: 2009.53 g/mol
• Exact Mass: 2008.04
• IUPAC Name: 4-(2-isocyanophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;4-(3-isocyanophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;3,7,7-trimethyl-4-(3-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;(4R)-3,7,7-trimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;4-(3,7,7-trimethyl-5-oxo-4,6,8,9-tetrahydro-2H-benzo[f]indazol-4-yl)benzonitrile;3,7,7-trimethyl-4-[4-(trifluoromethyl)phenyl]-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one
• SMILES: Cc1[nH]nc2c1C(c1ccc(C#N)cc1)C1=C(C2)CC(C)(C)CC1=O.Cc1[nH]nc2c1C(c1ccc(C(F)(F)F)cc1)C1=C(C2)CC(C)(C)CC1=O.Cc1cccc(C2C3=C(Cc4n[nH]c(C)c42)CC(C)(C)CC3=O)c1.Cc1ccccc1[C@H]1C2=C(Cc3n[nH]c(C)c31)CC(C)(C)CC2=O.[C-]#[N+]c1cccc(C2C3=C(Cc4n[nH]c(C)c42)CC(C)(C)CC3=O)c1.[C-]#[N+]c1ccccc1C1C2=C(Cc3n[nH]c(C)c31)CC(C)(C)CC2=O
• InChI: InChI=1S/C21H21F3N2O.3C21H21N3O.2C21H24N2O/c1-11-17-15(26-25-11)8-13-9-20(2,3)10-16(27)18(13)19(17)12-4-6-14(7-5-12)21(22,23)24;1-12-18-16(24-23-12)9-14-10-21(2,3)11-17(25)19(14)20(18)13-6-5-7-15(8-13)22-4;1-12-18-16(24-23-12)9-13-10-21(2,3)11-17(25)19(13)20(18)14-7-5-6-8-15(14)22-4;1-12-18-16(24-23-12)8-15-9-21(2,3)10-17(25)19(15)20(18)14-6-4-13(11-22)5-7-14;1-12-6-5-7-14(8-12)20-18-13(2)22-23-16(18)9-15-10-21(3,4)11-17(24)19(15)20;1-12-7-5-6-8-15(12)20-18-13(2)22-23-16(18)9-14-10-21(3,4)11-17(24)19(14)20/h4-7,19H,8-10H2,1-3H3,(H,25,26);2*5-8,20H,9-11H2,1-3H3,(H,23,24);4-7,20H,8-10H2,1-3H3,(H,23,24);2*5-8,20H,9-11H2,1-4H3,(H,22,23)/t;;;;;20-/m.....1/s1
• InChIKey: GBLCYGRBXFVLRF-JFNAYADOSA-N
• XLogP: 27.16
• TPSA: 307.01 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2009.53
LogP ≤ 5	27.16
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(2-isocyanophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;4-(3-isocyanophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;3,7,7-trimethyl-4-(3-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;(4R)-3,7,7-trimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;4-(3,7,7-trimethyl-5-oxo-4,6,8,9-tetrahydro-2H-benzo[f]indazol-4-yl)benzonitrile;3,7,7-trimethyl-4-[4-(trifluoromethyl)phenyl]-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one?

The IUPAC name of 4-(2-isocyanophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;4-(3-isocyanophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;3,7,7-trimethyl-4-(3-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;(4R)-3,7,7-trimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;4-(3,7,7-trimethyl-5-oxo-4,6,8,9-tetrahydro-2H-benzo[f]indazol-4-yl)benzonitrile;3,7,7-trimethyl-4-[4-(trifluoromethyl)phenyl]-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one (CID 158205444) is 4-(2-isocyanophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;4-(3-isocyanophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;3,7,7-trimethyl-4-(3-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;(4R)-3,7,7-trimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;4-(3,7,7-trimethyl-5-oxo-4,6,8,9-tetrahydro-2H-benzo[f]indazol-4-yl)benzonitrile;3,7,7-trimethyl-4-[4-(trifluoromethyl)phenyl]-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one.

What is the SMILES notation for 4-(2-isocyanophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;4-(3-isocyanophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;3,7,7-trimethyl-4-(3-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;(4R)-3,7,7-trimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;4-(3,7,7-trimethyl-5-oxo-4,6,8,9-tetrahydro-2H-benzo[f]indazol-4-yl)benzonitrile;3,7,7-trimethyl-4-[4-(trifluoromethyl)phenyl]-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one?

The canonical SMILES for 4-(2-isocyanophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;4-(3-isocyanophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;3,7,7-trimethyl-4-(3-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;(4R)-3,7,7-trimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;4-(3,7,7-trimethyl-5-oxo-4,6,8,9-tetrahydro-2H-benzo[f]indazol-4-yl)benzonitrile;3,7,7-trimethyl-4-[4-(trifluoromethyl)phenyl]-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one is Cc1[nH]nc2c1C(c1ccc(C#N)cc1)C1=C(C2)CC(C)(C)CC1=O.Cc1[nH]nc2c1C(c1ccc(C(F)(F)F)cc1)C1=C(C2)CC(C)(C)CC1=O.Cc1cccc(C2C3=C(Cc4n[nH]c(C)c42)CC(C)(C)CC3=O)c1.Cc1ccccc1[C@H]1C2=C(Cc3n[nH]c(C)c31)CC(C)(C)CC2=O.[C-]#[N+]c1cccc(C2C3=C(Cc4n[nH]c(C)c42)CC(C)(C)CC3=O)c1.[C-]#[N+]c1ccccc1C1C2=C(Cc3n[nH]c(C)c31)CC(C)(C)CC2=O.

What is the InChIKey of 4-(2-isocyanophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;4-(3-isocyanophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;3,7,7-trimethyl-4-(3-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;(4R)-3,7,7-trimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;4-(3,7,7-trimethyl-5-oxo-4,6,8,9-tetrahydro-2H-benzo[f]indazol-4-yl)benzonitrile;3,7,7-trimethyl-4-[4-(trifluoromethyl)phenyl]-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one?

The InChIKey is GBLCYGRBXFVLRF-JFNAYADOSA-N. The full InChI is InChI=1S/C21H21F3N2O.3C21H21N3O.2C21H24N2O/c1-11-17-15(26-25-11)8-13-9-20(2,3)10-16(27)18(13)19(17)12-4-6-14(7-5-12)21(22,23)24;1-12-18-16(24-23-12)9-14-10-21(2,3)11-17(25)19(14)20(18)13-6-5-7-15(8-13)22-4;1-12-18-16(24-23-12)9-13-10-21(2,3)11-17(25)19(13)20(18)14-7-5-6-8-15(14)22-4;1-12-18-16(24-23-12)8-15-9-21(2,3)10-17(25)19(15)20(18)14-6-4-13(11-22)5-7-14;1-12-6-5-7-14(8-12)20-18-13(2)22-23-16(18)9-15-10-21(3,4)11-17(24)19(15)20;1-12-7-5-6-8-15(12)20-18-13(2)22-23-16(18)9-14-10-21(3,4)11-17(24)19(14)20/h4-7,19H,8-10H2,1-3H3,(H,25,26);2*5-8,20H,9-11H2,1-3H3,(H,23,24);4-7,20H,8-10H2,1-3H3,(H,23,24);2*5-8,20H,9-11H2,1-4H3,(H,22,23)/t;;;;;20-/m.....1/s1.

What are the key properties of 4-(2-isocyanophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;4-(3-isocyanophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;3,7,7-trimethyl-4-(3-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;(4R)-3,7,7-trimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;4-(3,7,7-trimethyl-5-oxo-4,6,8,9-tetrahydro-2H-benzo[f]indazol-4-yl)benzonitrile;3,7,7-trimethyl-4-[4-(trifluoromethyl)phenyl]-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one?

4-(2-isocyanophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;4-(3-isocyanophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;3,7,7-trimethyl-4-(3-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;(4R)-3,7,7-trimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;4-(3,7,7-trimethyl-5-oxo-4,6,8,9-tetrahydro-2H-benzo[f]indazol-4-yl)benzonitrile;3,7,7-trimethyl-4-[4-(trifluoromethyl)phenyl]-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one has a molecular weight of 2009.53 g/mol, XLogP of 27.16, 6 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-isocyanophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;4-(3-isocyanophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;3,7,7-trimethyl-4-(3-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;(4R)-3,7,7-trimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;4-(3,7,7-trimethyl-5-oxo-4,6,8,9-tetrahydro-2H-benzo[f]indazol-4-yl)benzonitrile;3,7,7-trimethyl-4-[4-(trifluoromethyl)phenyl]-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one is sourced from PubChem (CID 158205444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).