[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanamine;bis(2-(3-chlorophenyl)-4-[(2-hydroxy-5-methylsulfonylphenyl)diazenyl]-5-methylpyrazol-4-id-3-one);chromium;hydron

C54H60Cl2CrN9O8S2- — CID 91808931

About [(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanamine;bis(2-(3-chlorophenyl)-4-[(2-hydroxy-5-methylsulfonylphenyl)diazenyl]-5-methylpyrazol-4-id-3-one);chromium;hydron

[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanamine;bis(2-(3-chlorophenyl)-4-[(2-hydroxy-5-methylsulfonylphenyl)diazenyl]-5-methylpyrazol-4-id-3-one);chromium;hydron (PubChem CID 91808931) has the molecular formula C54H60Cl2CrN9O8S2- and a molecular weight of 1150.16 g/mol. Its IUPAC name is [(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanamine;bis(2-(3-chlorophenyl)-4-[(2-hydroxy-5-methylsulfonylphenyl)diazenyl]-5-methylpyrazol-4-id-3-one);chromium;hydron.

Molecular Properties

• Compound Name: [(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanamine;bis(2-(3-chlorophenyl)-4-[(2-hydroxy-5-methylsulfonylphenyl)diazenyl]-5-methylpyrazol-4-id-3-one);chromium;hydron
• PubChem CID: 91808931
• Molecular Formula: C54H60Cl2CrN9O8S2-
• Molecular Weight: 1150.16 g/mol
• Exact Mass: 1148.28
• IUPAC Name: [(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanamine;bis(2-(3-chlorophenyl)-4-[(2-hydroxy-5-methylsulfonylphenyl)diazenyl]-5-methylpyrazol-4-id-3-one);chromium;hydron
• SMILES: CC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(CN)CCC[C@]21C.Cc1nn(-c2cccc(Cl)c2)c(=O)[c-]1/N=N\c1cc(S(C)(=O)=O)ccc1O.Cc1nn(-c2cccc(Cl)c2)c(=O)[c-]1/N=N\c1cc(S(C)(=O)=O)ccc1O.[Cr].[H+]
• InChI: InChI=1S/C20H31N.2C17H14ClN4O4S.Cr/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4;2*1-10-16(17(24)22(21-10)12-5-3-4-11(18)8-12)20-19-14-9-13(27(2,25)26)6-7-15(14)23;/h6,8,12,14,18H,5,7,9-11,13,21H2,1-4H3;2*3-9,23H,1-2H3;/q;2*-1;/p+1/b;2*20-19-;/t18-,19-,20+;;;/m0.../s1
• InChIKey: GCJOZQRHYJLIHT-BOOCPENBSA-O
• XLogP: 11.76
• TPSA: 253.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1150.16
LogP ≤ 5	11.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanamine;bis(2-(3-chlorophenyl)-4-[(2-hydroxy-5-methylsulfonylphenyl)diazenyl]-5-methylpyrazol-4-id-3-one);chromium;hydron?

The IUPAC name of [(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanamine;bis(2-(3-chlorophenyl)-4-[(2-hydroxy-5-methylsulfonylphenyl)diazenyl]-5-methylpyrazol-4-id-3-one);chromium;hydron (CID 91808931) is [(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanamine;bis(2-(3-chlorophenyl)-4-[(2-hydroxy-5-methylsulfonylphenyl)diazenyl]-5-methylpyrazol-4-id-3-one);chromium;hydron.

What is the SMILES notation for [(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanamine;bis(2-(3-chlorophenyl)-4-[(2-hydroxy-5-methylsulfonylphenyl)diazenyl]-5-methylpyrazol-4-id-3-one);chromium;hydron?

The canonical SMILES for [(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanamine;bis(2-(3-chlorophenyl)-4-[(2-hydroxy-5-methylsulfonylphenyl)diazenyl]-5-methylpyrazol-4-id-3-one);chromium;hydron is CC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(CN)CCC[C@]21C.Cc1nn(-c2cccc(Cl)c2)c(=O)[c-]1/N=N\c1cc(S(C)(=O)=O)ccc1O.Cc1nn(-c2cccc(Cl)c2)c(=O)[c-]1/N=N\c1cc(S(C)(=O)=O)ccc1O.[Cr].[H+].

What is the InChIKey of [(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanamine;bis(2-(3-chlorophenyl)-4-[(2-hydroxy-5-methylsulfonylphenyl)diazenyl]-5-methylpyrazol-4-id-3-one);chromium;hydron?

The InChIKey is GCJOZQRHYJLIHT-BOOCPENBSA-O. The full InChI is InChI=1S/C20H31N.2C17H14ClN4O4S.Cr/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4;2*1-10-16(17(24)22(21-10)12-5-3-4-11(18)8-12)20-19-14-9-13(27(2,25)26)6-7-15(14)23;/h6,8,12,14,18H,5,7,9-11,13,21H2,1-4H3;2*3-9,23H,1-2H3;/q;2*-1;/p+1/b;2*20-19-;/t18-,19-,20+;;;/m0.../s1.

What are the key properties of [(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanamine;bis(2-(3-chlorophenyl)-4-[(2-hydroxy-5-methylsulfonylphenyl)diazenyl]-5-methylpyrazol-4-id-3-one);chromium;hydron?

[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanamine;bis(2-(3-chlorophenyl)-4-[(2-hydroxy-5-methylsulfonylphenyl)diazenyl]-5-methylpyrazol-4-id-3-one);chromium;hydron has a molecular weight of 1150.16 g/mol, XLogP of 11.76, 10 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanamine;bis(2-(3-chlorophenyl)-4-[(2-hydroxy-5-methylsulfonylphenyl)diazenyl]-5-methylpyrazol-4-id-3-one);chromium;hydron is sourced from PubChem (CID 91808931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).