3-tert-butyl-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;3-[(4R)-3-cyclopropyl-4,7,7-trimethyl-5-oxo-1,6,8,9-tetrahydrobenzo[f]indazol-4-yl]benzonitrile;3-[(4S)-3-cyclopropyl-4,7,7-trimethyl-5-oxo-1,6,8,9-tetrahydrobenzo[f]indazol-4-yl]benzonitrile;3-cyclopropyl-4,7,7-trimethyl-4-pyrimidin-5-yl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;3,4,7,7-tetramethyl-4-pyridin-3-yl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;4,7,7-trimethyl-4-phenyl-3-propan-2-yl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one

C136H155N17O6 — CID 158485974

About 3-tert-butyl-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;3-[(4R)-3-cyclopropyl-4,7,7-trimethyl-5-oxo-1,6,8,9-tetrahydrobenzo[f]indazol-4-yl]benzonitrile;3-[(4S)-3-cyclopropyl-4,7,7-trimethyl-5-oxo-1,6,8,9-tetrahydrobenzo[f]indazol-4-yl]benzonitrile;3-cyclopropyl-4,7,7-trimethyl-4-pyrimidin-5-yl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;3,4,7,7-tetramethyl-4-pyridin-3-yl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;4,7,7-trimethyl-4-phenyl-3-propan-2-yl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one

3-tert-butyl-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;3-[(4R)-3-cyclopropyl-4,7,7-trimethyl-5-oxo-1,6,8,9-tetrahydrobenzo[f]indazol-4-yl]benzonitrile;3-[(4S)-3-cyclopropyl-4,7,7-trimethyl-5-oxo-1,6,8,9-tetrahydrobenzo[f]indazol-4-yl]benzonitrile;3-cyclopropyl-4,7,7-trimethyl-4-pyrimidin-5-yl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;3,4,7,7-tetramethyl-4-pyridin-3-yl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;4,7,7-trimethyl-4-phenyl-3-propan-2-yl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one (PubChem CID 158485974) has the molecular formula C136H155N17O6 and a molecular weight of 2123.85 g/mol. Its IUPAC name is 3-tert-butyl-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;3-[(4R)-3-cyclopropyl-4,7,7-trimethyl-5-oxo-1,6,8,9-tetrahydrobenzo[f]indazol-4-yl]benzonitrile;3-[(4S)-3-cyclopropyl-4,7,7-trimethyl-5-oxo-1,6,8,9-tetrahydrobenzo[f]indazol-4-yl]benzonitrile;3-cyclopropyl-4,7,7-trimethyl-4-pyrimidin-5-yl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;3,4,7,7-tetramethyl-4-pyridin-3-yl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;4,7,7-trimethyl-4-phenyl-3-propan-2-yl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one.

Molecular Properties

• Compound Name: 3-tert-butyl-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;3-[(4R)-3-cyclopropyl-4,7,7-trimethyl-5-oxo-1,6,8,9-tetrahydrobenzo[f]indazol-4-yl]benzonitrile;3-[(4S)-3-cyclopropyl-4,7,7-trimethyl-5-oxo-1,6,8,9-tetrahydrobenzo[f]indazol-4-yl]benzonitrile;3-cyclopropyl-4,7,7-trimethyl-4-pyrimidin-5-yl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;3,4,7,7-tetramethyl-4-pyridin-3-yl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;4,7,7-trimethyl-4-phenyl-3-propan-2-yl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one
• PubChem CID: 158485974
• Molecular Formula: C136H155N17O6
• Molecular Weight: 2123.85 g/mol
• Exact Mass: 2122.23
• IUPAC Name: 3-tert-butyl-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;3-[(4R)-3-cyclopropyl-4,7,7-trimethyl-5-oxo-1,6,8,9-tetrahydrobenzo[f]indazol-4-yl]benzonitrile;3-[(4S)-3-cyclopropyl-4,7,7-trimethyl-5-oxo-1,6,8,9-tetrahydrobenzo[f]indazol-4-yl]benzonitrile;3-cyclopropyl-4,7,7-trimethyl-4-pyrimidin-5-yl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;3,4,7,7-tetramethyl-4-pyridin-3-yl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;4,7,7-trimethyl-4-phenyl-3-propan-2-yl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one
• SMILES: CC(C)c1n[nH]c2c1C(C)(c1ccccc1)C1=C(C2)CC(C)(C)CC1=O.CC1(C)CC(=O)C2=C(Cc3[nH]nc(C(C)(C)C)c3C2(C)c2ccccc2)C1.CC1(C)CC(=O)C2=C(Cc3[nH]nc(C4CC4)c3C2(C)c2cncnc2)C1.CC1(C)CC(=O)C2=C(Cc3[nH]nc(C4CC4)c3[C@@]2(C)c2cccc(C#N)c2)C1.CC1(C)CC(=O)C2=C(Cc3[nH]nc(C4CC4)c3[C@]2(C)c2cccc(C#N)c2)C1.Cc1[nH]nc2c1C(C)(c1cccnc1)C1=C(C2)CC(C)(C)CC1=O
• InChI: InChI=1S/2C24H25N3O.C24H30N2O.C23H28N2O.C21H24N4O.C20H23N3O/c2*1-23(2)11-16-10-18-21(22(27-26-18)15-7-8-15)24(3,20(16)19(28)12-23)17-6-4-5-14(9-17)13-25;1-22(2,3)21-20-17(25-26-21)12-15-13-23(4,5)14-18(27)19(15)24(20,6)16-10-8-7-9-11-16;1-14(2)21-20-17(24-25-21)11-15-12-22(3,4)13-18(26)19(15)23(20,5)16-9-7-6-8-10-16;1-20(2)7-13-6-15-18(19(25-24-15)12-4-5-12)21(3,17(13)16(26)8-20)14-9-22-11-23-10-14;1-12-17-15(23-22-12)8-13-9-19(2,3)10-16(24)18(13)20(17,4)14-6-5-7-21-11-14/h2*4-6,9,15H,7-8,10-12H2,1-3H3,(H,26,27);7-11H,12-14H2,1-6H3,(H,25,26);6-10,14H,11-13H2,1-5H3,(H,24,25);9-12H,4-8H2,1-3H3,(H,24,25);5-7,11H,8-10H2,1-4H3,(H,22,23)/t2*24-;;;;/m10..../s1
• InChIKey: HICHGKBAZYGHCL-IBEYJBGQSA-N
• XLogP: 27.03
• TPSA: 360.75 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2123.85
LogP ≤ 5	27.03
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;3-[(4R)-3-cyclopropyl-4,7,7-trimethyl-5-oxo-1,6,8,9-tetrahydrobenzo[f]indazol-4-yl]benzonitrile;3-[(4S)-3-cyclopropyl-4,7,7-trimethyl-5-oxo-1,6,8,9-tetrahydrobenzo[f]indazol-4-yl]benzonitrile;3-cyclopropyl-4,7,7-trimethyl-4-pyrimidin-5-yl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;3,4,7,7-tetramethyl-4-pyridin-3-yl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;4,7,7-trimethyl-4-phenyl-3-propan-2-yl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one?

The IUPAC name of 3-tert-butyl-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;3-[(4R)-3-cyclopropyl-4,7,7-trimethyl-5-oxo-1,6,8,9-tetrahydrobenzo[f]indazol-4-yl]benzonitrile;3-[(4S)-3-cyclopropyl-4,7,7-trimethyl-5-oxo-1,6,8,9-tetrahydrobenzo[f]indazol-4-yl]benzonitrile;3-cyclopropyl-4,7,7-trimethyl-4-pyrimidin-5-yl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;3,4,7,7-tetramethyl-4-pyridin-3-yl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;4,7,7-trimethyl-4-phenyl-3-propan-2-yl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one (CID 158485974) is 3-tert-butyl-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;3-[(4R)-3-cyclopropyl-4,7,7-trimethyl-5-oxo-1,6,8,9-tetrahydrobenzo[f]indazol-4-yl]benzonitrile;3-[(4S)-3-cyclopropyl-4,7,7-trimethyl-5-oxo-1,6,8,9-tetrahydrobenzo[f]indazol-4-yl]benzonitrile;3-cyclopropyl-4,7,7-trimethyl-4-pyrimidin-5-yl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;3,4,7,7-tetramethyl-4-pyridin-3-yl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;4,7,7-trimethyl-4-phenyl-3-propan-2-yl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one.

What is the SMILES notation for 3-tert-butyl-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;3-[(4R)-3-cyclopropyl-4,7,7-trimethyl-5-oxo-1,6,8,9-tetrahydrobenzo[f]indazol-4-yl]benzonitrile;3-[(4S)-3-cyclopropyl-4,7,7-trimethyl-5-oxo-1,6,8,9-tetrahydrobenzo[f]indazol-4-yl]benzonitrile;3-cyclopropyl-4,7,7-trimethyl-4-pyrimidin-5-yl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;3,4,7,7-tetramethyl-4-pyridin-3-yl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;4,7,7-trimethyl-4-phenyl-3-propan-2-yl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one?

The canonical SMILES for 3-tert-butyl-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;3-[(4R)-3-cyclopropyl-4,7,7-trimethyl-5-oxo-1,6,8,9-tetrahydrobenzo[f]indazol-4-yl]benzonitrile;3-[(4S)-3-cyclopropyl-4,7,7-trimethyl-5-oxo-1,6,8,9-tetrahydrobenzo[f]indazol-4-yl]benzonitrile;3-cyclopropyl-4,7,7-trimethyl-4-pyrimidin-5-yl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;3,4,7,7-tetramethyl-4-pyridin-3-yl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;4,7,7-trimethyl-4-phenyl-3-propan-2-yl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one is CC(C)c1n[nH]c2c1C(C)(c1ccccc1)C1=C(C2)CC(C)(C)CC1=O.CC1(C)CC(=O)C2=C(Cc3[nH]nc(C(C)(C)C)c3C2(C)c2ccccc2)C1.CC1(C)CC(=O)C2=C(Cc3[nH]nc(C4CC4)c3C2(C)c2cncnc2)C1.CC1(C)CC(=O)C2=C(Cc3[nH]nc(C4CC4)c3[C@@]2(C)c2cccc(C#N)c2)C1.CC1(C)CC(=O)C2=C(Cc3[nH]nc(C4CC4)c3[C@]2(C)c2cccc(C#N)c2)C1.Cc1[nH]nc2c1C(C)(c1cccnc1)C1=C(C2)CC(C)(C)CC1=O.

What is the InChIKey of 3-tert-butyl-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;3-[(4R)-3-cyclopropyl-4,7,7-trimethyl-5-oxo-1,6,8,9-tetrahydrobenzo[f]indazol-4-yl]benzonitrile;3-[(4S)-3-cyclopropyl-4,7,7-trimethyl-5-oxo-1,6,8,9-tetrahydrobenzo[f]indazol-4-yl]benzonitrile;3-cyclopropyl-4,7,7-trimethyl-4-pyrimidin-5-yl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;3,4,7,7-tetramethyl-4-pyridin-3-yl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;4,7,7-trimethyl-4-phenyl-3-propan-2-yl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one?

The InChIKey is HICHGKBAZYGHCL-IBEYJBGQSA-N. The full InChI is InChI=1S/2C24H25N3O.C24H30N2O.C23H28N2O.C21H24N4O.C20H23N3O/c2*1-23(2)11-16-10-18-21(22(27-26-18)15-7-8-15)24(3,20(16)19(28)12-23)17-6-4-5-14(9-17)13-25;1-22(2,3)21-20-17(25-26-21)12-15-13-23(4,5)14-18(27)19(15)24(20,6)16-10-8-7-9-11-16;1-14(2)21-20-17(24-25-21)11-15-12-22(3,4)13-18(26)19(15)23(20,5)16-9-7-6-8-10-16;1-20(2)7-13-6-15-18(19(25-24-15)12-4-5-12)21(3,17(13)16(26)8-20)14-9-22-11-23-10-14;1-12-17-15(23-22-12)8-13-9-19(2,3)10-16(24)18(13)20(17,4)14-6-5-7-21-11-14/h2*4-6,9,15H,7-8,10-12H2,1-3H3,(H,26,27);7-11H,12-14H2,1-6H3,(H,25,26);6-10,14H,11-13H2,1-5H3,(H,24,25);9-12H,4-8H2,1-3H3,(H,24,25);5-7,11H,8-10H2,1-4H3,(H,22,23)/t2*24-;;;;/m10..../s1.

What are the key properties of 3-tert-butyl-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;3-[(4R)-3-cyclopropyl-4,7,7-trimethyl-5-oxo-1,6,8,9-tetrahydrobenzo[f]indazol-4-yl]benzonitrile;3-[(4S)-3-cyclopropyl-4,7,7-trimethyl-5-oxo-1,6,8,9-tetrahydrobenzo[f]indazol-4-yl]benzonitrile;3-cyclopropyl-4,7,7-trimethyl-4-pyrimidin-5-yl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;3,4,7,7-tetramethyl-4-pyridin-3-yl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;4,7,7-trimethyl-4-phenyl-3-propan-2-yl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one?

3-tert-butyl-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;3-[(4R)-3-cyclopropyl-4,7,7-trimethyl-5-oxo-1,6,8,9-tetrahydrobenzo[f]indazol-4-yl]benzonitrile;3-[(4S)-3-cyclopropyl-4,7,7-trimethyl-5-oxo-1,6,8,9-tetrahydrobenzo[f]indazol-4-yl]benzonitrile;3-cyclopropyl-4,7,7-trimethyl-4-pyrimidin-5-yl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;3,4,7,7-tetramethyl-4-pyridin-3-yl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;4,7,7-trimethyl-4-phenyl-3-propan-2-yl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one has a molecular weight of 2123.85 g/mol, XLogP of 27.03, 10 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;3-[(4R)-3-cyclopropyl-4,7,7-trimethyl-5-oxo-1,6,8,9-tetrahydrobenzo[f]indazol-4-yl]benzonitrile;3-[(4S)-3-cyclopropyl-4,7,7-trimethyl-5-oxo-1,6,8,9-tetrahydrobenzo[f]indazol-4-yl]benzonitrile;3-cyclopropyl-4,7,7-trimethyl-4-pyrimidin-5-yl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;3,4,7,7-tetramethyl-4-pyridin-3-yl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;4,7,7-trimethyl-4-phenyl-3-propan-2-yl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one is sourced from PubChem (CID 158485974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).