CID 158480569

C47H41BCl6LiN6O10S — CID 158480569

IUPAC—
SMILESCO.COC(=O)c1nn(Cc2ccc(Cl)cc2Cl)c2ccccc12.O=C(O)c1nn(Cc2ccc(Cl)cc2Cl)c2ccccc12.O=S(=O)(O)O.OCc1nn(Cc2ccc(Cl)cc2Cl)c2ccccc12.[B].[H-].[Li+]
InChIInChI=1S/C16H12Cl2N2O2.C15H10Cl2N2O2.C15H12Cl2N2O.CH4O.B.Li.H2O4S.H/c1-22-16(21)15-12-4-2-3-5-14(12)20(19-15)9-10-6-7-11(17)8-13(10)18;16-10-6-5-9(12(17)7-10)8-19-13-4-2-1-3-11(13)14(18-19)15(20)21;16-11-6-5-10(13(17)7-11)8-19-15-4-2-1-3-12(15)14(9-20)18-19;1-2;;;1-5(2,3)4;/h2-8H,9H2,1H3;1-7H,8H2,(H,20,21);1-7,20H,8-9H2;2H,1H3;;;(H2,1,2,3,4);/q;;;;;+1;;-1
InChIKeyGKMTXQZTTQOEAR-UHFFFAOYSA-N
MW1112.41 g/mol
LogP7.84
Rot. Bonds9

About CID 158480569

CID 158480569 (PubChem CID 158480569) has the molecular formula C47H41BCl6LiN6O10S and a molecular weight of 1112.41 g/mol.

Molecular Properties

Compound NameCID 158480569
PubChem CID158480569
Molecular FormulaC47H41BCl6LiN6O10S
Molecular Weight1112.41 g/mol
Exact Mass1109.10
IUPAC Name—
SMILESCO.COC(=O)c1nn(Cc2ccc(Cl)cc2Cl)c2ccccc12.O=C(O)c1nn(Cc2ccc(Cl)cc2Cl)c2ccccc12.O=S(=O)(O)O.OCc1nn(Cc2ccc(Cl)cc2Cl)c2ccccc12.[B].[H-].[Li+]
InChIInChI=1S/C16H12Cl2N2O2.C15H10Cl2N2O2.C15H12Cl2N2O.CH4O.B.Li.H2O4S.H/c1-22-16(21)15-12-4-2-3-5-14(12)20(19-15)9-10-6-7-11(17)8-13(10)18;16-10-6-5-9(12(17)7-10)8-19-13-4-2-1-3-11(13)14(18-19)15(20)21;16-11-6-5-10(13(17)7-11)8-19-15-4-2-1-3-12(15)14(9-20)18-19;1-2;;;1-5(2,3)4;/h2-8H,9H2,1H3;1-7H,8H2,(H,20,21);1-7,20H,8-9H2;2H,1H3;;;(H2,1,2,3,4);/q;;;;;+1;;-1
InChIKeyGKMTXQZTTQOEAR-UHFFFAOYSA-N
XLogP7.84
TPSA232.12 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001112.41
LogP ≤ 57.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[4-[1-[(3,5-Dichlorophenyl)methyl]indazole-3-carbonyl]oxy-1,2,5,6-tetrahydroxyhexan-3-yl] 1-[(3,5-dichlorophenyl)methyl]indazole-3-carboxylate
CID 44454047
[(2R,3R)-4-[1-[(3,5-dichlorophenyl)methyl]indazole-3-carbonyl]oxy-2,3-dihydroxybutyl] 1-[(3,5-dichlorophenyl)methyl]indazole-3-carboxylate
CID 44454445
[(2R,3R,4R,5R)-3-[1-[(3,5-dichlorophenyl)methyl]indazole-3-carbonyl]oxy-4,5-dihydroxyoxolan-2-yl]methyl 1-[(3,5-dichlorophenyl)methyl]indazole-3-carboxylate
CID 44454446
[1-[(2,4-Dichlorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]methanol;methyl 1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)indazole-3-carboxylate
CID 157724744
1-[(2,4-Dichlorophenyl)methyl]-6-(trifluoromethyl)indazole-3-carboxylic acid;methyl 1-[(4-chloro-2-fluorophenyl)methyl]-6-(trifluoromethyl)indazole-3-carboxylate
CID 158930358
Propyl 1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxylate
CID 11660548
[3-[1-[(2,4-Dichlorophenyl)methyl]indazole-3-carbonyl]oxy-2-(hexadecanoylamino)-2-methylpropyl] 1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxylate
CID 134227679
[2-[[1-[(2,4-Dichlorophenyl)methyl]indazole-3-carbonyl]oxymethyl]-2-methyl-4-oxononadecyl] 1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxylate
CID 147041238
2,4-dichloro-1-(chloromethyl)benzene;methane;methyl 1-[(2,4-dichlorophenyl)methyl]-6-methylindazole-3-carboxylate;methyl 2-[(2,5-dichlorophenyl)methyl]-6-methylindazole-3-carboxylate;methyl 6-methyl-1H-indazole-3-carboxylate
CID 157339613
[2-[[1-[(2,4-dichlorophenyl)methyl]indazole-3-carbonyl]oxymethyl]-2-methyl-4-oxononadecyl] 1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxylate;N-(1,3-dihydroxy-2-methylpropan-2-yl)hexadecanamide
CID 158615690
[2-Hydroxy-2-(hydroxymethyl)-3-methoxy-3-oxopropyl] 1-[4-[bis[(4-chlorophenyl)methyl]amino]phenyl]indazole-3-carboxylate;[2-hydroxy-2-(hydroxymethyl)-3-methoxy-3-oxopropyl] 1-[4-(dibenzylamino)phenyl]indazole-3-carboxylate;2-methoxycarbonylprop-2-enyl 1-[4-[bis[(4-chlorophenyl)methyl]amino]phenyl]indazole-3-carboxylate
CID 158669849
1-[(2,4-Dichlorophenyl)methyl]-6-methylindazole-3-carbaldehyde;[1-[(2,4-dichlorophenyl)methyl]-6-methylindazol-3-yl]methanol
CID 158884833

Frequently Asked Questions

What is the IUPAC name of CID 158480569?
The IUPAC name of CID 158480569 (CID 158480569) is not available.
What is the SMILES notation for CID 158480569?
The canonical SMILES for CID 158480569 is CO.COC(=O)c1nn(Cc2ccc(Cl)cc2Cl)c2ccccc12.O=C(O)c1nn(Cc2ccc(Cl)cc2Cl)c2ccccc12.O=S(=O)(O)O.OCc1nn(Cc2ccc(Cl)cc2Cl)c2ccccc12.[B].[H-].[Li+].
What is the InChIKey of CID 158480569?
The InChIKey is GKMTXQZTTQOEAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2N2O2.C15H10Cl2N2O2.C15H12Cl2N2O.CH4O.B.Li.H2O4S.H/c1-22-16(21)15-12-4-2-3-5-14(12)20(19-15)9-10-6-7-11(17)8-13(10)18;16-10-6-5-9(12(17)7-10)8-19-13-4-2-1-3-11(13)14(18-19)15(20)21;16-11-6-5-10(13(17)7-11)8-19-15-4-2-1-3-12(15)14(9-20)18-19;1-2;;;1-5(2,3)4;/h2-8H,9H2,1H3;1-7H,8H2,(H,20,21);1-7,20H,8-9H2;2H,1H3;;;(H2,1,2,3,4);/q;;;;;+1;;-1.
What are the key properties of CID 158480569?
CID 158480569 has a molecular weight of 1112.41 g/mol, XLogP of 7.84, 9 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158480569 is sourced from PubChem (CID 158480569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).