CID 158421530

C53H55BClF4MgN4O2 — CID 158421530

IUPAC—
SMILESC.C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2C=O.C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)Cc1ccc(F)cc1.[B].[CH2-]c1ccc(F)cc1.[Cl-].[Mg+2]
InChIInChI=1S/C26H26F2N2O.C19H19FN2O.C7H6F.CH4.B.ClH.Mg/c1-26-15-18-16-29-30(22-11-9-21(28)10-12-22)24(18)14-19(26)3-2-4-23(26)25(31)13-17-5-7-20(27)8-6-17;1-19-10-13-11-21-22(17-7-5-16(20)6-8-17)18(13)9-14(19)3-2-4-15(19)12-23;1-6-2-4-7(8)5-3-6;;;;/h5-12,14,16,23,25,31H,2-4,13,15H2,1H3;5-9,11-12,15H,2-4,10H2,1H3;2-5H,1H2;1H4;;1H;/q;;-1;;;;+2/p-1/t23-,25+,26+;15-,19+;;;;;/m11...../s1
InChIKeyKKFCVIGQIOFULZ-CUZFZUOHSA-M
MW926.61 g/mol
LogP8.34
Rot. Bonds6

About CID 158421530

CID 158421530 (PubChem CID 158421530) has the molecular formula C53H55BClF4MgN4O2 and a molecular weight of 926.61 g/mol.

Molecular Properties

Compound NameCID 158421530
PubChem CID158421530
Molecular FormulaC53H55BClF4MgN4O2
Molecular Weight926.61 g/mol
Exact Mass925.39
IUPAC Name—
SMILESC.C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2C=O.C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)Cc1ccc(F)cc1.[B].[CH2-]c1ccc(F)cc1.[Cl-].[Mg+2]
InChIInChI=1S/C26H26F2N2O.C19H19FN2O.C7H6F.CH4.B.ClH.Mg/c1-26-15-18-16-29-30(22-11-9-21(28)10-12-22)24(18)14-19(26)3-2-4-23(26)25(31)13-17-5-7-20(27)8-6-17;1-19-10-13-11-21-22(17-7-5-16(20)6-8-17)18(13)9-14(19)3-2-4-15(19)12-23;1-6-2-4-7(8)5-3-6;;;;/h5-12,14,16,23,25,31H,2-4,13,15H2,1H3;5-9,11-12,15H,2-4,10H2,1H3;2-5H,1H2;1H4;;1H;/q;;-1;;;;+2/p-1/t23-,25+,26+;15-,19+;;;;;/m11...../s1
InChIKeyKKFCVIGQIOFULZ-CUZFZUOHSA-M
XLogP8.34
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500926.61
LogP ≤ 58.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethane;1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole-5-carbaldehyde
CID 142819397
(3S)-3-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-3-hydroxypropanenitrile
CID 164619729
(1R)-1-[(4aR,5S)-4a-methyl-1-(4-methylphenyl)-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-2-phenylethanol
CID 142819548
(1R)-2-[(5R)-4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-1-(4-fluorophenyl)ethanol
CID 142819570
2-[4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-1-(4-fluorophenyl)ethanol
CID 142819633
[(4aS,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl] propanoate
CID 142958371
(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-thiophen-3-ylmethanol
CID 10317646
(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-[3-(hydroxymethyl)phenyl]methanol;(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-[3-[tri(propan-2-yl)silyloxymethyl]phenyl]methanol;methane;molecular hydrogen
CID 159453543
(2R)-2-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-2-hydroxy-1-phenylethanone;(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(2-phenyl-1,3-dithian-2-yl)methanol;methane;phosphane
CID 158247043
(4aR,5S)-5-(azidomethyl)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole
CID 58980177
5-[[4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-hydroxymethyl]-2-fluorophenol
CID 142819625
(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(3-ethenyl-4-fluorophenyl)methanol;(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(3-ethyl-4-fluorophenyl)methanol;ethyl acetate
CID 160814098

Frequently Asked Questions

What is the IUPAC name of CID 158421530?
The IUPAC name of CID 158421530 (CID 158421530) is not available.
What is the SMILES notation for CID 158421530?
The canonical SMILES for CID 158421530 is C.C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2C=O.C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)Cc1ccc(F)cc1.[B].[CH2-]c1ccc(F)cc1.[Cl-].[Mg+2].
What is the InChIKey of CID 158421530?
The InChIKey is KKFCVIGQIOFULZ-CUZFZUOHSA-M. The full InChI is InChI=1S/C26H26F2N2O.C19H19FN2O.C7H6F.CH4.B.ClH.Mg/c1-26-15-18-16-29-30(22-11-9-21(28)10-12-22)24(18)14-19(26)3-2-4-23(26)25(31)13-17-5-7-20(27)8-6-17;1-19-10-13-11-21-22(17-7-5-16(20)6-8-17)18(13)9-14(19)3-2-4-15(19)12-23;1-6-2-4-7(8)5-3-6;;;;/h5-12,14,16,23,25,31H,2-4,13,15H2,1H3;5-9,11-12,15H,2-4,10H2,1H3;2-5H,1H2;1H4;;1H;/q;;-1;;;;+2/p-1/t23-,25+,26+;15-,19+;;;;;/m11...../s1.
What are the key properties of CID 158421530?
CID 158421530 has a molecular weight of 926.61 g/mol, XLogP of 8.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158421530 is sourced from PubChem (CID 158421530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).