4-(3-isocyanophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4R)-4-(3-isocyanophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4S)-4-(3-isocyanophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;3,4,7,7-tetramethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4R)-3,4,7,7-tetramethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4S)-3,4,7,7-tetramethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one

C129H141N15O6 — CID 159739816

About 4-(3-isocyanophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4R)-4-(3-isocyanophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4S)-4-(3-isocyanophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;3,4,7,7-tetramethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4R)-3,4,7,7-tetramethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4S)-3,4,7,7-tetramethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one

4-(3-isocyanophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4R)-4-(3-isocyanophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4S)-4-(3-isocyanophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;3,4,7,7-tetramethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4R)-3,4,7,7-tetramethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4S)-3,4,7,7-tetramethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one (PubChem CID 159739816) has the molecular formula C129H141N15O6 and a molecular weight of 1997.65 g/mol. Its IUPAC name is 4-(3-isocyanophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4R)-4-(3-isocyanophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4S)-4-(3-isocyanophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;3,4,7,7-tetramethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4R)-3,4,7,7-tetramethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4S)-3,4,7,7-tetramethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one.

Molecular Properties

• Compound Name: 4-(3-isocyanophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4R)-4-(3-isocyanophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4S)-4-(3-isocyanophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;3,4,7,7-tetramethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4R)-3,4,7,7-tetramethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4S)-3,4,7,7-tetramethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one
• PubChem CID: 159739816
• Molecular Formula: C129H141N15O6
• Molecular Weight: 1997.65 g/mol
• Exact Mass: 1996.12
• IUPAC Name: 4-(3-isocyanophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4R)-4-(3-isocyanophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4S)-4-(3-isocyanophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;3,4,7,7-tetramethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4R)-3,4,7,7-tetramethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4S)-3,4,7,7-tetramethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one
• SMILES: Cc1[nH]nc2c1C(C)(c1ccccc1)C1=C(C2)CC(C)(C)CC1=O.Cc1[nH]nc2c1[C@@](C)(c1ccccc1)C1=C(C2)CC(C)(C)CC1=O.Cc1[nH]nc2c1[C@](C)(c1ccccc1)C1=C(C2)CC(C)(C)CC1=O.[C-]#[N+]c1cccc(C2(C)C3=C(Cc4n[nH]c(C)c42)CC(C)(C)CC3=O)c1.[C-]#[N+]c1cccc([C@@]2(C)C3=C(Cc4n[nH]c(C)c42)CC(C)(C)CC3=O)c1.[C-]#[N+]c1cccc([C@]2(C)C3=C(Cc4n[nH]c(C)c42)CC(C)(C)CC3=O)c1
• InChI: InChI=1S/3C22H23N3O.3C21H24N2O/c3*1-13-19-17(25-24-13)9-14-11-21(2,3)12-18(26)20(14)22(19,4)15-7-6-8-16(10-15)23-5;3*1-13-18-16(23-22-13)10-14-11-20(2,3)12-17(24)19(14)21(18,4)15-8-6-5-7-9-15/h3*6-8,10H,9,11-12H2,1-4H3,(H,24,25);3*5-9H,10-12H2,1-4H3,(H,22,23)/t2*22-;;2*21-;/m10.10./s1
• InChIKey: NCHRBIMJAKDXRG-NHZOPKNYSA-N
• XLogP: 27.25
• TPSA: 287.58 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1997.65
LogP ≤ 5	27.25
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(3-isocyanophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4R)-4-(3-isocyanophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4S)-4-(3-isocyanophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;3,4,7,7-tetramethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4R)-3,4,7,7-tetramethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4S)-3,4,7,7-tetramethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one?

The IUPAC name of 4-(3-isocyanophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4R)-4-(3-isocyanophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4S)-4-(3-isocyanophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;3,4,7,7-tetramethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4R)-3,4,7,7-tetramethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4S)-3,4,7,7-tetramethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one (CID 159739816) is 4-(3-isocyanophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4R)-4-(3-isocyanophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4S)-4-(3-isocyanophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;3,4,7,7-tetramethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4R)-3,4,7,7-tetramethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4S)-3,4,7,7-tetramethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one.

What is the SMILES notation for 4-(3-isocyanophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4R)-4-(3-isocyanophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4S)-4-(3-isocyanophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;3,4,7,7-tetramethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4R)-3,4,7,7-tetramethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4S)-3,4,7,7-tetramethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one?

The canonical SMILES for 4-(3-isocyanophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4R)-4-(3-isocyanophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4S)-4-(3-isocyanophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;3,4,7,7-tetramethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4R)-3,4,7,7-tetramethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4S)-3,4,7,7-tetramethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one is Cc1[nH]nc2c1C(C)(c1ccccc1)C1=C(C2)CC(C)(C)CC1=O.Cc1[nH]nc2c1[C@@](C)(c1ccccc1)C1=C(C2)CC(C)(C)CC1=O.Cc1[nH]nc2c1[C@](C)(c1ccccc1)C1=C(C2)CC(C)(C)CC1=O.[C-]#[N+]c1cccc(C2(C)C3=C(Cc4n[nH]c(C)c42)CC(C)(C)CC3=O)c1.[C-]#[N+]c1cccc([C@@]2(C)C3=C(Cc4n[nH]c(C)c42)CC(C)(C)CC3=O)c1.[C-]#[N+]c1cccc([C@]2(C)C3=C(Cc4n[nH]c(C)c42)CC(C)(C)CC3=O)c1.

What is the InChIKey of 4-(3-isocyanophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4R)-4-(3-isocyanophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4S)-4-(3-isocyanophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;3,4,7,7-tetramethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4R)-3,4,7,7-tetramethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4S)-3,4,7,7-tetramethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one?

The InChIKey is NCHRBIMJAKDXRG-NHZOPKNYSA-N. The full InChI is InChI=1S/3C22H23N3O.3C21H24N2O/c3*1-13-19-17(25-24-13)9-14-11-21(2,3)12-18(26)20(14)22(19,4)15-7-6-8-16(10-15)23-5;3*1-13-18-16(23-22-13)10-14-11-20(2,3)12-17(24)19(14)21(18,4)15-8-6-5-7-9-15/h3*6-8,10H,9,11-12H2,1-4H3,(H,24,25);3*5-9H,10-12H2,1-4H3,(H,22,23)/t2*22-;;2*21-;/m10.10./s1.

What are the key properties of 4-(3-isocyanophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4R)-4-(3-isocyanophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4S)-4-(3-isocyanophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;3,4,7,7-tetramethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4R)-3,4,7,7-tetramethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4S)-3,4,7,7-tetramethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one?

4-(3-isocyanophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4R)-4-(3-isocyanophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4S)-4-(3-isocyanophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;3,4,7,7-tetramethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4R)-3,4,7,7-tetramethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4S)-3,4,7,7-tetramethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one has a molecular weight of 1997.65 g/mol, XLogP of 27.25, 6 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-isocyanophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4R)-4-(3-isocyanophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4S)-4-(3-isocyanophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;3,4,7,7-tetramethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4R)-3,4,7,7-tetramethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4S)-3,4,7,7-tetramethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one is sourced from PubChem (CID 159739816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).