lithium;butane;ditert-butyl(chloro)phosphane;ditert-butyl-[1-(2,4,6-trimethylphenyl)sulfonylbenzimidazol-2-yl]phosphane;1-(2,4,6-trimethylphenyl)sulfonylbenzimidazole

C52H76ClLiN4O4P2S2 — CID 159581814

IUPAClithium;butane;ditert-butyl(chloro)phosphane;ditert-butyl-[1-(2,4,6-trimethylphenyl)sulfonylbenzimidazol-2-yl]phosphane;1-(2,4,6-trimethylphenyl)sulfonylbenzimidazole
SMILESCC(C)(C)P(Cl)C(C)(C)C.Cc1cc(C)c(S(=O)(=O)n2c(P(C(C)(C)C)C(C)(C)C)nc3ccccc32)c(C)c1.Cc1cc(C)c(S(=O)(=O)n2cnc3ccccc32)c(C)c1.[CH2-]CCC.[Li+]
InChIInChI=1S/C24H33N2O2PS.C16H16N2O2S.C8H18ClP.C4H9.Li/c1-16-14-17(2)21(18(3)15-16)30(27,28)26-20-13-11-10-12-19(20)25-22(26)29(23(4,5)6)24(7,8)9;1-11-8-12(2)16(13(3)9-11)21(19,20)18-10-17-14-6-4-5-7-15(14)18;1-7(2,3)10(9)8(4,5)6;1-3-4-2;/h10-15H,1-9H3;4-10H,1-3H3;1-6H3;1,3-4H2,2H3;/q;;;-1;+1
InChIKeyLVBRRRRFWXBTRJ-UHFFFAOYSA-N
MW989.68 g/mol
LogP11.95
Rot. Bonds6

About lithium;butane;ditert-butyl(chloro)phosphane;ditert-butyl-[1-(2,4,6-trimethylphenyl)sulfonylbenzimidazol-2-yl]phosphane;1-(2,4,6-trimethylphenyl)sulfonylbenzimidazole

lithium;butane;ditert-butyl(chloro)phosphane;ditert-butyl-[1-(2,4,6-trimethylphenyl)sulfonylbenzimidazol-2-yl]phosphane;1-(2,4,6-trimethylphenyl)sulfonylbenzimidazole (PubChem CID 159581814) has the molecular formula C52H76ClLiN4O4P2S2 and a molecular weight of 989.68 g/mol. Its IUPAC name is lithium;butane;ditert-butyl(chloro)phosphane;ditert-butyl-[1-(2,4,6-trimethylphenyl)sulfonylbenzimidazol-2-yl]phosphane;1-(2,4,6-trimethylphenyl)sulfonylbenzimidazole.

Molecular Properties

Compound Namelithium;butane;ditert-butyl(chloro)phosphane;ditert-butyl-[1-(2,4,6-trimethylphenyl)sulfonylbenzimidazol-2-yl]phosphane;1-(2,4,6-trimethylphenyl)sulfonylbenzimidazole
PubChem CID159581814
Molecular FormulaC52H76ClLiN4O4P2S2
Molecular Weight989.68 g/mol
Exact Mass988.46
IUPAC Namelithium;butane;ditert-butyl(chloro)phosphane;ditert-butyl-[1-(2,4,6-trimethylphenyl)sulfonylbenzimidazol-2-yl]phosphane;1-(2,4,6-trimethylphenyl)sulfonylbenzimidazole
SMILESCC(C)(C)P(Cl)C(C)(C)C.Cc1cc(C)c(S(=O)(=O)n2c(P(C(C)(C)C)C(C)(C)C)nc3ccccc32)c(C)c1.Cc1cc(C)c(S(=O)(=O)n2cnc3ccccc32)c(C)c1.[CH2-]CCC.[Li+]
InChIInChI=1S/C24H33N2O2PS.C16H16N2O2S.C8H18ClP.C4H9.Li/c1-16-14-17(2)21(18(3)15-16)30(27,28)26-20-13-11-10-12-19(20)25-22(26)29(23(4,5)6)24(7,8)9;1-11-8-12(2)16(13(3)9-11)21(19,20)18-10-17-14-6-4-5-7-15(14)18;1-7(2,3)10(9)8(4,5)6;1-3-4-2;/h10-15H,1-9H3;4-10H,1-3H3;1-6H3;1,3-4H2,2H3;/q;;;-1;+1
InChIKeyLVBRRRRFWXBTRJ-UHFFFAOYSA-N
XLogP11.95
TPSA103.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500989.68
LogP ≤ 511.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3,5,6-tetramethylphenyl)sulfonylbenzimidazole
CID 22200842
1-(3-methyl-4-pentoxyphenyl)sulfonylbenzimidazole
CID 35201738
1-(2,3,4,5,6-pentamethylphenyl)sulfonylbenzimidazole
CID 22200841
1-(4,5-dimethyl-2-propoxyphenyl)sulfonylbenzimidazole
CID 15943816
1-(4-ethoxy-3-methylphenyl)sulfonylbenzimidazole
CID 2147477
1-(5-ethoxy-2,4-dimethylphenyl)sulfonylbenzimidazole
CID 91669949
1-(4-propylphenyl)sulfonylbenzimidazole
CID 22200833
1-(2-ethoxy-4-methyl-5-propan-2-ylphenyl)sulfonylbenzimidazole
CID 91669948
1-(4-chlorophenyl)sulfonylbenzimidazole
CID 746713
1-(2,4-dibromophenyl)sulfonylbenzimidazole
CID 2849375
1-(2,4-dimethoxyphenyl)sulfonylbenzimidazole
CID 22200837
1-(2-ethoxy-4-methyl-5-propan-2-ylphenyl)sulfonyl-2-methylbenzimidazole
CID 71671322

Frequently Asked Questions

What is the IUPAC name of lithium;butane;ditert-butyl(chloro)phosphane;ditert-butyl-[1-(2,4,6-trimethylphenyl)sulfonylbenzimidazol-2-yl]phosphane;1-(2,4,6-trimethylphenyl)sulfonylbenzimidazole?
The IUPAC name of lithium;butane;ditert-butyl(chloro)phosphane;ditert-butyl-[1-(2,4,6-trimethylphenyl)sulfonylbenzimidazol-2-yl]phosphane;1-(2,4,6-trimethylphenyl)sulfonylbenzimidazole (CID 159581814) is lithium;butane;ditert-butyl(chloro)phosphane;ditert-butyl-[1-(2,4,6-trimethylphenyl)sulfonylbenzimidazol-2-yl]phosphane;1-(2,4,6-trimethylphenyl)sulfonylbenzimidazole.
What is the SMILES notation for lithium;butane;ditert-butyl(chloro)phosphane;ditert-butyl-[1-(2,4,6-trimethylphenyl)sulfonylbenzimidazol-2-yl]phosphane;1-(2,4,6-trimethylphenyl)sulfonylbenzimidazole?
The canonical SMILES for lithium;butane;ditert-butyl(chloro)phosphane;ditert-butyl-[1-(2,4,6-trimethylphenyl)sulfonylbenzimidazol-2-yl]phosphane;1-(2,4,6-trimethylphenyl)sulfonylbenzimidazole is CC(C)(C)P(Cl)C(C)(C)C.Cc1cc(C)c(S(=O)(=O)n2c(P(C(C)(C)C)C(C)(C)C)nc3ccccc32)c(C)c1.Cc1cc(C)c(S(=O)(=O)n2cnc3ccccc32)c(C)c1.[CH2-]CCC.[Li+].
What is the InChIKey of lithium;butane;ditert-butyl(chloro)phosphane;ditert-butyl-[1-(2,4,6-trimethylphenyl)sulfonylbenzimidazol-2-yl]phosphane;1-(2,4,6-trimethylphenyl)sulfonylbenzimidazole?
The InChIKey is LVBRRRRFWXBTRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N2O2PS.C16H16N2O2S.C8H18ClP.C4H9.Li/c1-16-14-17(2)21(18(3)15-16)30(27,28)26-20-13-11-10-12-19(20)25-22(26)29(23(4,5)6)24(7,8)9;1-11-8-12(2)16(13(3)9-11)21(19,20)18-10-17-14-6-4-5-7-15(14)18;1-7(2,3)10(9)8(4,5)6;1-3-4-2;/h10-15H,1-9H3;4-10H,1-3H3;1-6H3;1,3-4H2,2H3;/q;;;-1;+1.
What are the key properties of lithium;butane;ditert-butyl(chloro)phosphane;ditert-butyl-[1-(2,4,6-trimethylphenyl)sulfonylbenzimidazol-2-yl]phosphane;1-(2,4,6-trimethylphenyl)sulfonylbenzimidazole?
lithium;butane;ditert-butyl(chloro)phosphane;ditert-butyl-[1-(2,4,6-trimethylphenyl)sulfonylbenzimidazol-2-yl]phosphane;1-(2,4,6-trimethylphenyl)sulfonylbenzimidazole has a molecular weight of 989.68 g/mol, XLogP of 11.95, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;butane;ditert-butyl(chloro)phosphane;ditert-butyl-[1-(2,4,6-trimethylphenyl)sulfonylbenzimidazol-2-yl]phosphane;1-(2,4,6-trimethylphenyl)sulfonylbenzimidazole is sourced from PubChem (CID 159581814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).