CID 158986132

C126H167Br3FI4N17OSn2 — CID 158986132

IUPAC—
SMILESC.C.C.CCCC[Sn](CCCC)CCCC.CCCC[Sn](CCCC)CCCC.CCc1ccc(F)cc1.CN.CN(C)c1ccc(-c2nc3cc(I)ccc3n2C)cc1.CNc1ccc(-c2nc3cc(Br)ccc3n2C)cc1.CNc1ccc(-c2nc3cc(C)ccc3n2C)cc1.CNc1ccc(-c2nc3cc(I)ccc3n2C)cc1.CNc1ccc(Br)cc1N.COc1ccc(I)cc1.Cn1c(-c2ccc(I)cc2)nc2cc(Br)ccc21
InChIInChI=1S/C16H16IN3.C16H17N3.C15H14BrN3.C15H14IN3.C14H10BrIN2.C8H9F.C7H9BrN2.C7H7IO.6C4H9.CH5N.3CH4.2Sn/c1-19(2)13-7-4-11(5-8-13)16-18-14-10-12(17)6-9-15(14)20(16)3;1-11-4-9-15-14(10-11)18-16(19(15)3)12-5-7-13(17-2)8-6-12;2*1-17-12-6-3-10(4-7-12)15-18-13-9-11(16)5-8-14(13)19(15)2;1-18-13-7-4-10(15)8-12(13)17-14(18)9-2-5-11(16)6-3-9;1-2-7-3-5-8(9)6-4-7;1-10-7-3-2-5(8)4-6(7)9;1-9-7-4-2-6(8)3-5-7;6*1-3-4-2;1-2;;;;;/h4-10H,1-3H3;4-10,17H,1-3H3;2*3-9,17H,1-2H3;2-8H,1H3;3-6H,2H2,1H3;2-4,10H,9H2,1H3;2-5H,1H3;6*1,3-4H2,2H3;2H2,1H3;3*1H4;;
InChIKeyJPOZFVQGCDMPKW-UHFFFAOYSA-N
MW2939.59 g/mol
LogP38.05
Rot. Bonds30

About CID 158986132

CID 158986132 (PubChem CID 158986132) has the molecular formula C126H167Br3FI4N17OSn2 and a molecular weight of 2939.59 g/mol.

Molecular Properties

Compound NameCID 158986132
PubChem CID158986132
Molecular FormulaC126H167Br3FI4N17OSn2
Molecular Weight2939.59 g/mol
Exact Mass2937.53
IUPAC Name—
SMILESC.C.C.CCCC[Sn](CCCC)CCCC.CCCC[Sn](CCCC)CCCC.CCc1ccc(F)cc1.CN.CN(C)c1ccc(-c2nc3cc(I)ccc3n2C)cc1.CNc1ccc(-c2nc3cc(Br)ccc3n2C)cc1.CNc1ccc(-c2nc3cc(C)ccc3n2C)cc1.CNc1ccc(-c2nc3cc(I)ccc3n2C)cc1.CNc1ccc(Br)cc1N.COc1ccc(I)cc1.Cn1c(-c2ccc(I)cc2)nc2cc(Br)ccc21
InChIInChI=1S/C16H16IN3.C16H17N3.C15H14BrN3.C15H14IN3.C14H10BrIN2.C8H9F.C7H9BrN2.C7H7IO.6C4H9.CH5N.3CH4.2Sn/c1-19(2)13-7-4-11(5-8-13)16-18-14-10-12(17)6-9-15(14)20(16)3;1-11-4-9-15-14(10-11)18-16(19(15)3)12-5-7-13(17-2)8-6-12;2*1-17-12-6-3-10(4-7-12)15-18-13-9-11(16)5-8-14(13)19(15)2;1-18-13-7-4-10(15)8-12(13)17-14(18)9-2-5-11(16)6-3-9;1-2-7-3-5-8(9)6-4-7;1-10-7-3-2-5(8)4-6(7)9;1-9-7-4-2-6(8)3-5-7;6*1-3-4-2;1-2;;;;;/h4-10H,1-3H3;4-10,17H,1-3H3;2*3-9,17H,1-2H3;2-8H,1H3;3-6H,2H2,1H3;2-4,10H,9H2,1H3;2-5H,1H3;6*1,3-4H2,2H3;2H2,1H3;3*1H4;;
InChIKeyJPOZFVQGCDMPKW-UHFFFAOYSA-N
XLogP38.05
TPSA201.73 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds30
Heavy Atoms154
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002939.59
LogP ≤ 538.05
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[3,5-bis(trifluoromethyl)phenyl]-1H-benzimidazole;2-(4-bromophenyl)-6-methyl-1H-benzimidazole;2-(4-ethyl-3-iodophenyl)-6-methyl-1H-benzimidazole;2-(4-ethylphenyl)-6-methyl-1H-benzimidazole;2-(3-iodo-4-methoxyphenyl)-6-methyl-1H-benzimidazole;2-(4-iodophenyl)-6-methyl-1H-benzimidazole;2-(4-methoxyphenyl)-6-methyl-1H-benzimidazole;6-methyl-2-phenyl-1H-benzimidazole;6-methyl-2-(4-pyrrolidin-1-ylphenyl)-1H-benzimidazole;2-phenyl-1H-benzimidazole
CID 165108149
(1R)-7-bromo-6-fluoro-1-(2-methoxyphenyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole;(1S)-7-bromo-6-fluoro-1-(2-methoxyphenyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
CID 157283683
1-benzyl-5-bromo-N-[(2S)-2-methylhexyl]benzimidazole-2-carboxamide;1-benzyl-6-bromo-N-[(2S)-2-methylhexyl]benzimidazole-2-carboxamide;bis(1-benzyl-N-[(2S)-2,5-diaminopentyl]-5-(4-methoxyphenyl)benzimidazole-2-carboxamide);bis(1-benzyl-N-[(2S)-2,5-diaminopentyl]-6-(4-methoxyphenyl)benzimidazole-2-carboxamide);1-benzyl-5-(4-methoxyphenyl)-N-[(2S)-2-methylhexyl]benzimidazole-2-carboxamide;1-benzyl-6-(4-methoxyphenyl)-N-[(2S)-2-methylhexyl]benzimidazole-2-carboxamide;methane;methanol;(4-methoxyphenyl)boronic acid;hydrochloride
CID 163902910
2-(4-bromophenyl)-6-methyl-1H-benzimidazole;N,N-dimethyl-4-(6-methyl-1H-benzimidazol-2-yl)aniline;2-(4-ethylphenyl)-6-methyl-1H-benzimidazole;2-(4-iodophenyl)-6-methyl-1H-benzimidazole;2-(4-methoxyphenyl)-6-methyl-1H-benzimidazole;6-methyl-2-(4-pyrrolidin-1-ylphenyl)-1H-benzimidazole
CID 165010797

Frequently Asked Questions

What is the IUPAC name of CID 158986132?
The IUPAC name of CID 158986132 (CID 158986132) is not available.
What is the SMILES notation for CID 158986132?
The canonical SMILES for CID 158986132 is C.C.C.CCCC[Sn](CCCC)CCCC.CCCC[Sn](CCCC)CCCC.CCc1ccc(F)cc1.CN.CN(C)c1ccc(-c2nc3cc(I)ccc3n2C)cc1.CNc1ccc(-c2nc3cc(Br)ccc3n2C)cc1.CNc1ccc(-c2nc3cc(C)ccc3n2C)cc1.CNc1ccc(-c2nc3cc(I)ccc3n2C)cc1.CNc1ccc(Br)cc1N.COc1ccc(I)cc1.Cn1c(-c2ccc(I)cc2)nc2cc(Br)ccc21.
What is the InChIKey of CID 158986132?
The InChIKey is JPOZFVQGCDMPKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16IN3.C16H17N3.C15H14BrN3.C15H14IN3.C14H10BrIN2.C8H9F.C7H9BrN2.C7H7IO.6C4H9.CH5N.3CH4.2Sn/c1-19(2)13-7-4-11(5-8-13)16-18-14-10-12(17)6-9-15(14)20(16)3;1-11-4-9-15-14(10-11)18-16(19(15)3)12-5-7-13(17-2)8-6-12;2*1-17-12-6-3-10(4-7-12)15-18-13-9-11(16)5-8-14(13)19(15)2;1-18-13-7-4-10(15)8-12(13)17-14(18)9-2-5-11(16)6-3-9;1-2-7-3-5-8(9)6-4-7;1-10-7-3-2-5(8)4-6(7)9;1-9-7-4-2-6(8)3-5-7;6*1-3-4-2;1-2;;;;;/h4-10H,1-3H3;4-10,17H,1-3H3;2*3-9,17H,1-2H3;2-8H,1H3;3-6H,2H2,1H3;2-4,10H,9H2,1H3;2-5H,1H3;6*1,3-4H2,2H3;2H2,1H3;3*1H4;;.
What are the key properties of CID 158986132?
CID 158986132 has a molecular weight of 2939.59 g/mol, XLogP of 38.05, 30 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158986132 is sourced from PubChem (CID 158986132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).