(5aR,6R,9aS)-1-(4-chlorophenyl)-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,9aS)-1-(4-fluorophenyl)-8-isocyano-9a-methyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-(2-methylphenyl)-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-(4-methylphenyl)-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-2-(2-methylphenyl)-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,9aS)-8-isocyano-1-(4-isocyanophenyl)-9a-methyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one

C158H137ClFN19O6 — CID 160965282

IUPAC(5aR,6R,9aS)-1-(4-chlorophenyl)-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,9aS)-1-(4-fluorophenyl)-8-isocyano-9a-methyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-(2-methylphenyl)-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-(4-methylphenyl)-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-2-(2-methylphenyl)-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,9aS)-8-isocyano-1-(4-isocyanophenyl)-9a-methyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one
SMILES[C-]#[N+]C1=C[C@@]2(C)c3c(c(-c4ccccc4)nn3-c3ccc(C)cc3)CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3c(c(-c4ccccc4)nn3-c3ccc(Cl)cc3)CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3c(c(-c4ccccc4)nn3-c3ccc(F)cc3)CC[C@@H]2CC1=O.[C-]#[N+]C1=C[C@@]2(C)c3c(c(-c4ccccc4)nn3-c3ccc([N+]#[C-])cc3)CC[C@@H]2CC1=O.[C-]#[N+]C1=C[C@@]2(C)c3c(c(-c4ccccc4)nn3-c3ccccc3C)CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nn(-c4ccccc4C)c(-c4ccccc4)c3CC[C@@H]2[C@@H](C)C1=O
InChIInChI=1S/3C27H25N3O.C26H22ClN3O.C26H20N4O.C25H20FN3O/c1-17-10-8-9-13-23(17)30-24(19-11-6-5-7-12-19)20-14-15-21-18(2)25(31)22(28-4)16-27(21,3)26(20)29-30;1-17-10-8-9-13-23(17)30-26-20(24(29-30)19-11-6-5-7-12-19)14-15-21-18(2)25(31)22(28-4)16-27(21,26)3;1-17-10-12-20(13-11-17)30-26-21(24(29-30)19-8-6-5-7-9-19)14-15-22-18(2)25(31)23(28-4)16-27(22,26)3;1-16-21-14-13-20-23(17-7-5-4-6-8-17)29-30(19-11-9-18(27)10-12-19)25(20)26(21,2)15-22(28-3)24(16)31;1-26-16-22(28-3)23(31)15-18(26)9-14-21-24(17-7-5-4-6-8-17)29-30(25(21)26)20-12-10-19(27-2)11-13-20;1-25-15-21(27-2)22(30)14-17(25)8-13-20-23(16-6-4-3-5-7-16)28-29(24(20)25)19-11-9-18(26)10-12-19/h2*5-13,16,18,21H,14-15H2,1-3H3;5-13,16,18,22H,14-15H2,1-3H3;4-12,15-16,21H,13-14H2,1-2H3;4-8,10-13,16,18H,9,14-15H2,1H3;3-7,9-12,15,17H,8,13-14H2,1H3/t2*18-,21-,27-;18-,22-,27-;16-,21-,26-;18-,26-;17-,25-/m111111/s1
InChIKeySXNQASVSPKJWDS-CLKALXARSA-N
MW2452.41 g/mol
LogP34.06
Rot. Bonds12

About (5aR,6R,9aS)-1-(4-chlorophenyl)-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,9aS)-1-(4-fluorophenyl)-8-isocyano-9a-methyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-(2-methylphenyl)-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-(4-methylphenyl)-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-2-(2-methylphenyl)-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,9aS)-8-isocyano-1-(4-isocyanophenyl)-9a-methyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one

(5aR,6R,9aS)-1-(4-chlorophenyl)-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,9aS)-1-(4-fluorophenyl)-8-isocyano-9a-methyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-(2-methylphenyl)-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-(4-methylphenyl)-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-2-(2-methylphenyl)-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,9aS)-8-isocyano-1-(4-isocyanophenyl)-9a-methyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one (PubChem CID 160965282) has the molecular formula C158H137ClFN19O6 and a molecular weight of 2452.41 g/mol. Its IUPAC name is (5aR,6R,9aS)-1-(4-chlorophenyl)-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,9aS)-1-(4-fluorophenyl)-8-isocyano-9a-methyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-(2-methylphenyl)-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-(4-methylphenyl)-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-2-(2-methylphenyl)-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,9aS)-8-isocyano-1-(4-isocyanophenyl)-9a-methyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one.

Molecular Properties

Compound Name(5aR,6R,9aS)-1-(4-chlorophenyl)-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,9aS)-1-(4-fluorophenyl)-8-isocyano-9a-methyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-(2-methylphenyl)-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-(4-methylphenyl)-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-2-(2-methylphenyl)-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,9aS)-8-isocyano-1-(4-isocyanophenyl)-9a-methyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one
PubChem CID160965282
Molecular FormulaC158H137ClFN19O6
Molecular Weight2452.41 g/mol
Exact Mass2450.07
IUPAC Name(5aR,6R,9aS)-1-(4-chlorophenyl)-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,9aS)-1-(4-fluorophenyl)-8-isocyano-9a-methyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-(2-methylphenyl)-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-(4-methylphenyl)-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-2-(2-methylphenyl)-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,9aS)-8-isocyano-1-(4-isocyanophenyl)-9a-methyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one
SMILES[C-]#[N+]C1=C[C@@]2(C)c3c(c(-c4ccccc4)nn3-c3ccc(C)cc3)CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3c(c(-c4ccccc4)nn3-c3ccc(Cl)cc3)CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3c(c(-c4ccccc4)nn3-c3ccc(F)cc3)CC[C@@H]2CC1=O.[C-]#[N+]C1=C[C@@]2(C)c3c(c(-c4ccccc4)nn3-c3ccc([N+]#[C-])cc3)CC[C@@H]2CC1=O.[C-]#[N+]C1=C[C@@]2(C)c3c(c(-c4ccccc4)nn3-c3ccccc3C)CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nn(-c4ccccc4C)c(-c4ccccc4)c3CC[C@@H]2[C@@H](C)C1=O
InChIInChI=1S/3C27H25N3O.C26H22ClN3O.C26H20N4O.C25H20FN3O/c1-17-10-8-9-13-23(17)30-24(19-11-6-5-7-12-19)20-14-15-21-18(2)25(31)22(28-4)16-27(21,3)26(20)29-30;1-17-10-8-9-13-23(17)30-26-20(24(29-30)19-11-6-5-7-12-19)14-15-21-18(2)25(31)22(28-4)16-27(21,26)3;1-17-10-12-20(13-11-17)30-26-21(24(29-30)19-8-6-5-7-9-19)14-15-22-18(2)25(31)23(28-4)16-27(22,26)3;1-16-21-14-13-20-23(17-7-5-4-6-8-17)29-30(19-11-9-18(27)10-12-19)25(20)26(21,2)15-22(28-3)24(16)31;1-26-16-22(28-3)23(31)15-18(26)9-14-21-24(17-7-5-4-6-8-17)29-30(25(21)26)20-12-10-19(27-2)11-13-20;1-25-15-21(27-2)22(30)14-17(25)8-13-20-23(16-6-4-3-5-7-16)28-29(24(20)25)19-11-9-18(26)10-12-19/h2*5-13,16,18,21H,14-15H2,1-3H3;5-13,16,18,22H,14-15H2,1-3H3;4-12,15-16,21H,13-14H2,1-2H3;4-8,10-13,16,18H,9,14-15H2,1H3;3-7,9-12,15,17H,8,13-14H2,1H3/t2*18-,21-,27-;18-,22-,27-;16-,21-,26-;18-,26-;17-,25-/m111111/s1
InChIKeySXNQASVSPKJWDS-CLKALXARSA-N
XLogP34.06
TPSA239.86 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms185
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002452.41
LogP ≤ 534.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze (5aR,6R,9aS)-1-(4-chlorophenyl)-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,9aS)-1-(4-fluorophenyl)-8-isocyano-9a-methyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-(2-methylphenyl)-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-(4-methylphenyl)-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-2-(2-methylphenyl)-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,9aS)-8-isocyano-1-(4-isocyanophenyl)-9a-methyl-3-phenyl-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)-1-(4-chlorophenyl)-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,9aS)-1-(4-fluorophenyl)-8-isocyano-9a-methyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-(2-methylphenyl)-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-(4-methylphenyl)-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-2-(2-methylphenyl)-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,9aS)-8-isocyano-1-(4-isocyanophenyl)-9a-methyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one?
The IUPAC name of (5aR,6R,9aS)-1-(4-chlorophenyl)-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,9aS)-1-(4-fluorophenyl)-8-isocyano-9a-methyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-(2-methylphenyl)-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-(4-methylphenyl)-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-2-(2-methylphenyl)-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,9aS)-8-isocyano-1-(4-isocyanophenyl)-9a-methyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one (CID 160965282) is (5aR,6R,9aS)-1-(4-chlorophenyl)-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,9aS)-1-(4-fluorophenyl)-8-isocyano-9a-methyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-(2-methylphenyl)-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-(4-methylphenyl)-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-2-(2-methylphenyl)-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,9aS)-8-isocyano-1-(4-isocyanophenyl)-9a-methyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one.
What is the SMILES notation for (5aR,6R,9aS)-1-(4-chlorophenyl)-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,9aS)-1-(4-fluorophenyl)-8-isocyano-9a-methyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-(2-methylphenyl)-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-(4-methylphenyl)-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-2-(2-methylphenyl)-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,9aS)-8-isocyano-1-(4-isocyanophenyl)-9a-methyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one?
The canonical SMILES for (5aR,6R,9aS)-1-(4-chlorophenyl)-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,9aS)-1-(4-fluorophenyl)-8-isocyano-9a-methyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-(2-methylphenyl)-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-(4-methylphenyl)-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-2-(2-methylphenyl)-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,9aS)-8-isocyano-1-(4-isocyanophenyl)-9a-methyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one is [C-]#[N+]C1=C[C@@]2(C)c3c(c(-c4ccccc4)nn3-c3ccc(C)cc3)CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3c(c(-c4ccccc4)nn3-c3ccc(Cl)cc3)CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3c(c(-c4ccccc4)nn3-c3ccc(F)cc3)CC[C@@H]2CC1=O.[C-]#[N+]C1=C[C@@]2(C)c3c(c(-c4ccccc4)nn3-c3ccc([N+]#[C-])cc3)CC[C@@H]2CC1=O.[C-]#[N+]C1=C[C@@]2(C)c3c(c(-c4ccccc4)nn3-c3ccccc3C)CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nn(-c4ccccc4C)c(-c4ccccc4)c3CC[C@@H]2[C@@H](C)C1=O.
What is the InChIKey of (5aR,6R,9aS)-1-(4-chlorophenyl)-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,9aS)-1-(4-fluorophenyl)-8-isocyano-9a-methyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-(2-methylphenyl)-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-(4-methylphenyl)-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-2-(2-methylphenyl)-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,9aS)-8-isocyano-1-(4-isocyanophenyl)-9a-methyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one?
The InChIKey is SXNQASVSPKJWDS-CLKALXARSA-N. The full InChI is InChI=1S/3C27H25N3O.C26H22ClN3O.C26H20N4O.C25H20FN3O/c1-17-10-8-9-13-23(17)30-24(19-11-6-5-7-12-19)20-14-15-21-18(2)25(31)22(28-4)16-27(21,3)26(20)29-30;1-17-10-8-9-13-23(17)30-26-20(24(29-30)19-11-6-5-7-12-19)14-15-21-18(2)25(31)22(28-4)16-27(21,26)3;1-17-10-12-20(13-11-17)30-26-21(24(29-30)19-8-6-5-7-9-19)14-15-22-18(2)25(31)23(28-4)16-27(22,26)3;1-16-21-14-13-20-23(17-7-5-4-6-8-17)29-30(19-11-9-18(27)10-12-19)25(20)26(21,2)15-22(28-3)24(16)31;1-26-16-22(28-3)23(31)15-18(26)9-14-21-24(17-7-5-4-6-8-17)29-30(25(21)26)20-12-10-19(27-2)11-13-20;1-25-15-21(27-2)22(30)14-17(25)8-13-20-23(16-6-4-3-5-7-16)28-29(24(20)25)19-11-9-18(26)10-12-19/h2*5-13,16,18,21H,14-15H2,1-3H3;5-13,16,18,22H,14-15H2,1-3H3;4-12,15-16,21H,13-14H2,1-2H3;4-8,10-13,16,18H,9,14-15H2,1H3;3-7,9-12,15,17H,8,13-14H2,1H3/t2*18-,21-,27-;18-,22-,27-;16-,21-,26-;18-,26-;17-,25-/m111111/s1.
What are the key properties of (5aR,6R,9aS)-1-(4-chlorophenyl)-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,9aS)-1-(4-fluorophenyl)-8-isocyano-9a-methyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-(2-methylphenyl)-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-(4-methylphenyl)-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-2-(2-methylphenyl)-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,9aS)-8-isocyano-1-(4-isocyanophenyl)-9a-methyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one?
(5aR,6R,9aS)-1-(4-chlorophenyl)-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,9aS)-1-(4-fluorophenyl)-8-isocyano-9a-methyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-(2-methylphenyl)-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-(4-methylphenyl)-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-2-(2-methylphenyl)-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,9aS)-8-isocyano-1-(4-isocyanophenyl)-9a-methyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one has a molecular weight of 2452.41 g/mol, XLogP of 34.06, 12 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,6R,9aS)-1-(4-chlorophenyl)-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,9aS)-1-(4-fluorophenyl)-8-isocyano-9a-methyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-(2-methylphenyl)-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-(4-methylphenyl)-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-2-(2-methylphenyl)-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,9aS)-8-isocyano-1-(4-isocyanophenyl)-9a-methyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one is sourced from PubChem (CID 160965282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).