1-tert-butyl-3-[[5-chloro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]imidazo[4,5-c]pyridin-2-one;1-tert-butyl-3H-imidazo[4,5-c]pyridin-2-one;[5-chloro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methanol;oxolane;phosphanylphosphane

C48H66Cl2N10O8P2S2 — CID 161255402

IUPAC1-tert-butyl-3-[[5-chloro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]imidazo[4,5-c]pyridin-2-one;1-tert-butyl-3H-imidazo[4,5-c]pyridin-2-one;[5-chloro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methanol;oxolane;phosphanylphosphane
SMILESC1CCOC1.CC(C)(C)n1c(=O)[nH]c2cnccc21.CC(C)(C)n1c(=O)n(Cc2nc3cc(Cl)ccc3n2CCCS(C)(=O)=O)c2cnccc21.CS(=O)(=O)CCCn1c(CO)nc2cc(Cl)ccc21.PP
InChIInChI=1S/C22H26ClN5O3S.C12H15ClN2O3S.C10H13N3O.C4H8O.H4P2/c1-22(2,3)28-18-8-9-24-13-19(18)27(21(28)29)14-20-25-16-12-15(23)6-7-17(16)26(20)10-5-11-32(4,30)31;1-19(17,18)6-2-5-15-11-4-3-9(13)7-10(11)14-12(15)8-16;1-10(2,3)13-8-4-5-11-6-7(8)12-9(13)14;1-2-4-5-3-1;1-2/h6-9,12-13H,5,10-11,14H2,1-4H3;3-4,7,16H,2,5-6,8H2,1H3;4-6H,1-3H3,(H,12,14);1-4H2;1-2H2
InChIKeyVBVOALLWGSOHBH-UHFFFAOYSA-N
MW1108.11 g/mol
LogP7.98
Rot. Bonds11

About 1-tert-butyl-3-[[5-chloro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]imidazo[4,5-c]pyridin-2-one;1-tert-butyl-3H-imidazo[4,5-c]pyridin-2-one;[5-chloro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methanol;oxolane;phosphanylphosphane

1-tert-butyl-3-[[5-chloro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]imidazo[4,5-c]pyridin-2-one;1-tert-butyl-3H-imidazo[4,5-c]pyridin-2-one;[5-chloro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methanol;oxolane;phosphanylphosphane (PubChem CID 161255402) has the molecular formula C48H66Cl2N10O8P2S2 and a molecular weight of 1108.11 g/mol. Its IUPAC name is 1-tert-butyl-3-[[5-chloro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]imidazo[4,5-c]pyridin-2-one;1-tert-butyl-3H-imidazo[4,5-c]pyridin-2-one;[5-chloro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methanol;oxolane;phosphanylphosphane.

Molecular Properties

Compound Name1-tert-butyl-3-[[5-chloro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]imidazo[4,5-c]pyridin-2-one;1-tert-butyl-3H-imidazo[4,5-c]pyridin-2-one;[5-chloro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methanol;oxolane;phosphanylphosphane
PubChem CID161255402
Molecular FormulaC48H66Cl2N10O8P2S2
Molecular Weight1108.11 g/mol
Exact Mass1106.34
IUPAC Name1-tert-butyl-3-[[5-chloro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]imidazo[4,5-c]pyridin-2-one;1-tert-butyl-3H-imidazo[4,5-c]pyridin-2-one;[5-chloro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methanol;oxolane;phosphanylphosphane
SMILESC1CCOC1.CC(C)(C)n1c(=O)[nH]c2cnccc21.CC(C)(C)n1c(=O)n(Cc2nc3cc(Cl)ccc3n2CCCS(C)(=O)=O)c2cnccc21.CS(=O)(=O)CCCn1c(CO)nc2cc(Cl)ccc21.PP
InChIInChI=1S/C22H26ClN5O3S.C12H15ClN2O3S.C10H13N3O.C4H8O.H4P2/c1-22(2,3)28-18-8-9-24-13-19(18)27(21(28)29)14-20-25-16-12-15(23)6-7-17(16)26(20)10-5-11-32(4,30)31;1-19(17,18)6-2-5-15-11-4-3-9(13)7-10(11)14-12(15)8-16;1-10(2,3)13-8-4-5-11-6-7(8)12-9(13)14;1-2-4-5-3-1;1-2/h6-9,12-13H,5,10-11,14H2,1-4H3;3-4,7,16H,2,5-6,8H2,1H3;4-6H,1-3H3,(H,12,14);1-4H2;1-2H2
InChIKeyVBVOALLWGSOHBH-UHFFFAOYSA-N
XLogP7.98
TPSA223.88 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds11
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001108.11
LogP ≤ 57.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

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Related Compounds

bis[bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]phosphanyl]-[bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]phosphanyl-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[diphosphanyl(phosphanyl)phosphanyl]phosphanyl]phosphanyl]phosphane;bis[bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]phosphanyl]-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]phosphanyl]phosphane;4-[5-chloro-2-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]benzimidazol-1-yl]-N-cyclopropylsulfonyl-N-methylbutanamide;3-[[5-chloro-1-(5-cyclopropylsulfonyl-4-oxopentyl)benzimidazol-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one
CID 159533303
bis[bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]phosphanyl]-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[diphosphanyl(phosphanyl)phosphanyl]phosphanyl]phosphanyl]phosphane;[5-chloro-1-(3-imidazol-1-ylpropyl)benzimidazol-2-yl]methanol;3-[[5-chloro-1-(3-imidazol-1-ylpropyl)benzimidazol-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one;1-cyclopropyl-3H-imidazo[4,5-c]pyridin-2-one
CID 160476229
1-Tert-butyl-3-[[5-chloro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]imidazo[4,5-c]pyridin-2-one;tert-butyl 3-[3-[[5-chloro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]azetidine-1-carboxylate;3-[[5-chloro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-1-(1-methylcyclopropyl)imidazo[4,5-c]pyridin-2-one
CID 160536196
7-chloro-3-[[5-chloro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one;7-chloro-1-cyclopropyl-3H-imidazo[4,5-c]pyridin-2-one;[5-chloro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methanol;oxolane;phosphane
CID 161355589
bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis[bis(phosphanyl)phosphanyl]phosphanyl-bis(phosphanyl)phosphanylphosphanyl]phosphanyl]phosphane;5-chloro-2-(chloromethyl)-1-(4-fluorobutyl)benzimidazole;3-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-methylsulfonylimidazo[4,5-c]pyridin-2-one;1-methylsulfonyl-3H-imidazo[4,5-c]pyridin-2-one
CID 161682837

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[[5-chloro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]imidazo[4,5-c]pyridin-2-one;1-tert-butyl-3H-imidazo[4,5-c]pyridin-2-one;[5-chloro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methanol;oxolane;phosphanylphosphane?
The IUPAC name of 1-tert-butyl-3-[[5-chloro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]imidazo[4,5-c]pyridin-2-one;1-tert-butyl-3H-imidazo[4,5-c]pyridin-2-one;[5-chloro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methanol;oxolane;phosphanylphosphane (CID 161255402) is 1-tert-butyl-3-[[5-chloro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]imidazo[4,5-c]pyridin-2-one;1-tert-butyl-3H-imidazo[4,5-c]pyridin-2-one;[5-chloro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methanol;oxolane;phosphanylphosphane.
What is the SMILES notation for 1-tert-butyl-3-[[5-chloro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]imidazo[4,5-c]pyridin-2-one;1-tert-butyl-3H-imidazo[4,5-c]pyridin-2-one;[5-chloro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methanol;oxolane;phosphanylphosphane?
The canonical SMILES for 1-tert-butyl-3-[[5-chloro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]imidazo[4,5-c]pyridin-2-one;1-tert-butyl-3H-imidazo[4,5-c]pyridin-2-one;[5-chloro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methanol;oxolane;phosphanylphosphane is C1CCOC1.CC(C)(C)n1c(=O)[nH]c2cnccc21.CC(C)(C)n1c(=O)n(Cc2nc3cc(Cl)ccc3n2CCCS(C)(=O)=O)c2cnccc21.CS(=O)(=O)CCCn1c(CO)nc2cc(Cl)ccc21.PP.
What is the InChIKey of 1-tert-butyl-3-[[5-chloro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]imidazo[4,5-c]pyridin-2-one;1-tert-butyl-3H-imidazo[4,5-c]pyridin-2-one;[5-chloro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methanol;oxolane;phosphanylphosphane?
The InChIKey is VBVOALLWGSOHBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN5O3S.C12H15ClN2O3S.C10H13N3O.C4H8O.H4P2/c1-22(2,3)28-18-8-9-24-13-19(18)27(21(28)29)14-20-25-16-12-15(23)6-7-17(16)26(20)10-5-11-32(4,30)31;1-19(17,18)6-2-5-15-11-4-3-9(13)7-10(11)14-12(15)8-16;1-10(2,3)13-8-4-5-11-6-7(8)12-9(13)14;1-2-4-5-3-1;1-2/h6-9,12-13H,5,10-11,14H2,1-4H3;3-4,7,16H,2,5-6,8H2,1H3;4-6H,1-3H3,(H,12,14);1-4H2;1-2H2.
What are the key properties of 1-tert-butyl-3-[[5-chloro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]imidazo[4,5-c]pyridin-2-one;1-tert-butyl-3H-imidazo[4,5-c]pyridin-2-one;[5-chloro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methanol;oxolane;phosphanylphosphane?
1-tert-butyl-3-[[5-chloro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]imidazo[4,5-c]pyridin-2-one;1-tert-butyl-3H-imidazo[4,5-c]pyridin-2-one;[5-chloro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methanol;oxolane;phosphanylphosphane has a molecular weight of 1108.11 g/mol, XLogP of 7.98, 11 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[[5-chloro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]imidazo[4,5-c]pyridin-2-one;1-tert-butyl-3H-imidazo[4,5-c]pyridin-2-one;[5-chloro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methanol;oxolane;phosphanylphosphane is sourced from PubChem (CID 161255402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).