(5aR,6R,9aS)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(3-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-phenyl-2-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-2-(4-phenylphenyl)-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one

C127H105F2N13O4 — CID 157308407

IUPAC(5aR,6R,9aS)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(3-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-phenyl-2-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-2-(4-phenylphenyl)-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one
SMILES[C-]#[N+]C1=C[C@@]2(C)c3nn(-c4ccc(-c5ccccc5)cc4)c(-c4ccccc4)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nn(-c4ccc(-c5ccccc5)cc4)c(-c4ccccc4F)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nn(-c4ccc(-c5ccccc5)cc4)c(-c4cccnc4)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nn(-c4cccc(-c5ccccc5)c4)c(-c4cccc(F)c4)c3CC[C@@H]2[C@@H](C)C1=O
InChIInChI=1S/2C32H26FN3O.C32H27N3O.C31H26N4O/c1-20-27-16-15-26-29(23-12-7-13-24(33)17-23)36(35-31(26)32(27,2)19-28(34-3)30(20)37)25-14-8-11-22(18-25)21-9-5-4-6-10-21;1-20-26-18-17-25-29(24-11-7-8-12-27(24)33)36(35-31(25)32(26,2)19-28(34-3)30(20)37)23-15-13-22(14-16-23)21-9-5-4-6-10-21;1-21-27-19-18-26-29(24-12-8-5-9-13-24)35(34-31(26)32(27,2)20-28(33-3)30(21)36)25-16-14-23(15-17-25)22-10-6-4-7-11-22;1-20-26-16-15-25-28(23-10-7-17-33-19-23)35(34-30(25)31(26,2)18-27(32-3)29(20)36)24-13-11-22(12-14-24)21-8-5-4-6-9-21/h4-14,17-20,27H,15-16H2,1-2H3;4-16,19-20,26H,17-18H2,1-2H3;4-17,20-21,27H,18-19H2,1-2H3;4-14,17-20,26H,15-16H2,1-2H3/t20-,27-,32-;20-,26-,32-;21-,27-,32-;20-,26-,31-/m1111/s1
InChIKeyBCTIPFHEFQNMOR-FBJICMMUSA-N
MW1915.32 g/mol
LogP27.87
Rot. Bonds12

About (5aR,6R,9aS)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(3-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-phenyl-2-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-2-(4-phenylphenyl)-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one

(5aR,6R,9aS)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(3-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-phenyl-2-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-2-(4-phenylphenyl)-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one (PubChem CID 157308407) has the molecular formula C127H105F2N13O4 and a molecular weight of 1915.32 g/mol. Its IUPAC name is (5aR,6R,9aS)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(3-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-phenyl-2-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-2-(4-phenylphenyl)-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one.

Molecular Properties

Compound Name(5aR,6R,9aS)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(3-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-phenyl-2-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-2-(4-phenylphenyl)-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one
PubChem CID157308407
Molecular FormulaC127H105F2N13O4
Molecular Weight1915.32 g/mol
Exact Mass1913.84
IUPAC Name(5aR,6R,9aS)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(3-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-phenyl-2-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-2-(4-phenylphenyl)-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one
SMILES[C-]#[N+]C1=C[C@@]2(C)c3nn(-c4ccc(-c5ccccc5)cc4)c(-c4ccccc4)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nn(-c4ccc(-c5ccccc5)cc4)c(-c4ccccc4F)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nn(-c4ccc(-c5ccccc5)cc4)c(-c4cccnc4)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nn(-c4cccc(-c5ccccc5)c4)c(-c4cccc(F)c4)c3CC[C@@H]2[C@@H](C)C1=O
InChIInChI=1S/2C32H26FN3O.C32H27N3O.C31H26N4O/c1-20-27-16-15-26-29(23-12-7-13-24(33)17-23)36(35-31(26)32(27,2)19-28(34-3)30(20)37)25-14-8-11-22(18-25)21-9-5-4-6-10-21;1-20-26-18-17-25-29(24-11-7-8-12-27(24)33)36(35-31(25)32(26,2)19-28(34-3)30(20)37)23-15-13-22(14-16-23)21-9-5-4-6-10-21;1-21-27-19-18-26-29(24-12-8-5-9-13-24)35(34-31(26)32(27,2)20-28(33-3)30(21)36)25-16-14-23(15-17-25)22-10-6-4-7-11-22;1-20-26-16-15-25-28(23-10-7-17-33-19-23)35(34-30(25)31(26,2)18-27(32-3)29(20)36)24-13-11-22(12-14-24)21-8-5-4-6-9-21/h4-14,17-20,27H,15-16H2,1-2H3;4-16,19-20,26H,17-18H2,1-2H3;4-17,20-21,27H,18-19H2,1-2H3;4-14,17-20,26H,15-16H2,1-2H3/t20-,27-,32-;20-,26-,32-;21-,27-,32-;20-,26-,31-/m1111/s1
InChIKeyBCTIPFHEFQNMOR-FBJICMMUSA-N
XLogP27.87
TPSA169.89 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms146
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001915.32
LogP ≤ 527.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (5aR,6R,9aS)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(3-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-phenyl-2-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-2-(4-phenylphenyl)-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5aR,6R,9aS)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(3-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-phenyl-2-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-2-(4-phenylphenyl)-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one?
The IUPAC name of (5aR,6R,9aS)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(3-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-phenyl-2-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-2-(4-phenylphenyl)-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one (CID 157308407) is (5aR,6R,9aS)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(3-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-phenyl-2-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-2-(4-phenylphenyl)-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one.
What is the SMILES notation for (5aR,6R,9aS)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(3-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-phenyl-2-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-2-(4-phenylphenyl)-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one?
The canonical SMILES for (5aR,6R,9aS)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(3-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-phenyl-2-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-2-(4-phenylphenyl)-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one is [C-]#[N+]C1=C[C@@]2(C)c3nn(-c4ccc(-c5ccccc5)cc4)c(-c4ccccc4)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nn(-c4ccc(-c5ccccc5)cc4)c(-c4ccccc4F)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nn(-c4ccc(-c5ccccc5)cc4)c(-c4cccnc4)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nn(-c4cccc(-c5ccccc5)c4)c(-c4cccc(F)c4)c3CC[C@@H]2[C@@H](C)C1=O.
What is the InChIKey of (5aR,6R,9aS)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(3-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-phenyl-2-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-2-(4-phenylphenyl)-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one?
The InChIKey is BCTIPFHEFQNMOR-FBJICMMUSA-N. The full InChI is InChI=1S/2C32H26FN3O.C32H27N3O.C31H26N4O/c1-20-27-16-15-26-29(23-12-7-13-24(33)17-23)36(35-31(26)32(27,2)19-28(34-3)30(20)37)25-14-8-11-22(18-25)21-9-5-4-6-10-21;1-20-26-18-17-25-29(24-11-7-8-12-27(24)33)36(35-31(25)32(26,2)19-28(34-3)30(20)37)23-15-13-22(14-16-23)21-9-5-4-6-10-21;1-21-27-19-18-26-29(24-12-8-5-9-13-24)35(34-31(26)32(27,2)20-28(33-3)30(21)36)25-16-14-23(15-17-25)22-10-6-4-7-11-22;1-20-26-16-15-25-28(23-10-7-17-33-19-23)35(34-30(25)31(26,2)18-27(32-3)29(20)36)24-13-11-22(12-14-24)21-8-5-4-6-9-21/h4-14,17-20,27H,15-16H2,1-2H3;4-16,19-20,26H,17-18H2,1-2H3;4-17,20-21,27H,18-19H2,1-2H3;4-14,17-20,26H,15-16H2,1-2H3/t20-,27-,32-;20-,26-,32-;21-,27-,32-;20-,26-,31-/m1111/s1.
What are the key properties of (5aR,6R,9aS)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(3-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-phenyl-2-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-2-(4-phenylphenyl)-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one?
(5aR,6R,9aS)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(3-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-phenyl-2-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-2-(4-phenylphenyl)-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one has a molecular weight of 1915.32 g/mol, XLogP of 27.87, 12 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,6R,9aS)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(3-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-phenyl-2-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-2-(4-phenylphenyl)-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one is sourced from PubChem (CID 157308407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).