4,5-di(propan-2-yl)-1H-benzimidazole;4,5-di(propan-2-yl)-2H-benzotriazole;4,5-di(propan-2-yl)-1,3-dihydrobenzimidazol-2-one

C38H53N7O — CID 161200978

IUPAC4,5-di(propan-2-yl)-1H-benzimidazole;4,5-di(propan-2-yl)-2H-benzotriazole;4,5-di(propan-2-yl)-1,3-dihydrobenzimidazol-2-one
SMILESCC(C)c1ccc2[nH]c(=O)[nH]c2c1C(C)C.CC(C)c1ccc2[nH]cnc2c1C(C)C.CC(C)c1ccc2n[nH]nc2c1C(C)C
InChIInChI=1S/C13H18N2O.C13H18N2.C12H17N3/c1-7(2)9-5-6-10-12(11(9)8(3)4)15-13(16)14-10;1-8(2)10-5-6-11-13(15-7-14-11)12(10)9(3)4;1-7(2)9-5-6-10-12(14-15-13-10)11(9)8(3)4/h5-8H,1-4H3,(H2,14,15,16);5-9H,1-4H3,(H,14,15);5-8H,1-4H3,(H,13,14,15)
InChIKeyUUYXNIBCWBFEND-UHFFFAOYSA-N
MW623.89 g/mol
LogP10.12
Rot. Bonds6

About 4,5-di(propan-2-yl)-1H-benzimidazole;4,5-di(propan-2-yl)-2H-benzotriazole;4,5-di(propan-2-yl)-1,3-dihydrobenzimidazol-2-one

4,5-di(propan-2-yl)-1H-benzimidazole;4,5-di(propan-2-yl)-2H-benzotriazole;4,5-di(propan-2-yl)-1,3-dihydrobenzimidazol-2-one (PubChem CID 161200978) has the molecular formula C38H53N7O and a molecular weight of 623.89 g/mol. Its IUPAC name is 4,5-di(propan-2-yl)-1H-benzimidazole;4,5-di(propan-2-yl)-2H-benzotriazole;4,5-di(propan-2-yl)-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name4,5-di(propan-2-yl)-1H-benzimidazole;4,5-di(propan-2-yl)-2H-benzotriazole;4,5-di(propan-2-yl)-1,3-dihydrobenzimidazol-2-one
PubChem CID161200978
Molecular FormulaC38H53N7O
Molecular Weight623.89 g/mol
Exact Mass623.43
IUPAC Name4,5-di(propan-2-yl)-1H-benzimidazole;4,5-di(propan-2-yl)-2H-benzotriazole;4,5-di(propan-2-yl)-1,3-dihydrobenzimidazol-2-one
SMILESCC(C)c1ccc2[nH]c(=O)[nH]c2c1C(C)C.CC(C)c1ccc2[nH]cnc2c1C(C)C.CC(C)c1ccc2n[nH]nc2c1C(C)C
InChIInChI=1S/C13H18N2O.C13H18N2.C12H17N3/c1-7(2)9-5-6-10-12(11(9)8(3)4)15-13(16)14-10;1-8(2)10-5-6-11-13(15-7-14-11)12(10)9(3)4;1-7(2)9-5-6-10-12(14-15-13-10)11(9)8(3)4/h5-8H,1-4H3,(H2,14,15,16);5-9H,1-4H3,(H,14,15);5-8H,1-4H3,(H,13,14,15)
InChIKeyUUYXNIBCWBFEND-UHFFFAOYSA-N
XLogP10.12
TPSA118.90 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.89
LogP ≤ 510.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 4,5-di(propan-2-yl)-1H-benzimidazole;4,5-di(propan-2-yl)-2H-benzotriazole;4,5-di(propan-2-yl)-1,3-dihydrobenzimidazol-2-one with MolForge

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Related Compounds

4,5-di(propan-2-yl)-1H-benzimidazole;4,5-di(propan-2-yl)-1,3-dihydrobenzimidazol-2-one;methane
CID 158845702
(4-propan-2-yl-1H-benzimidazol-5-yl)methanol
CID 154686552
2-(5-fluoro-1H-benzimidazol-4-yl)propan-1-amine
CID 143985988
4-(1-hydroxypropan-2-yl)-1,3-dihydrobenzimidazol-2-one
CID 117283002
5,6-dimethyl-4-propan-2-yl-2H-benzotriazole
CID 170676330
5,6-di(propan-2-yl)-2H-benzotriazole
CID 118098380
4-(bromomethyl)-5-(difluoromethyl)-1H-benzimidazole
CID 131092157
6-chloro-8-propan-2-yl-1H-pyrido[3,2-d]pyrimidine-2,4-dione
CID 154686920
1-(1H-benzimidazol-4-yl)ethanamine
CID 82415420
5-methylsulfanyl-1H-benzimidazole-4-carboxylic acid
CID 131053155
4-(difluoromethyl)-1H-benzimidazole-5-carboxylic acid
CID 131609729
4,7-di(propan-2-yl)isoindole-1,3-dione
CID 152870572

Frequently Asked Questions

What is the IUPAC name of 4,5-di(propan-2-yl)-1H-benzimidazole;4,5-di(propan-2-yl)-2H-benzotriazole;4,5-di(propan-2-yl)-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 4,5-di(propan-2-yl)-1H-benzimidazole;4,5-di(propan-2-yl)-2H-benzotriazole;4,5-di(propan-2-yl)-1,3-dihydrobenzimidazol-2-one (CID 161200978) is 4,5-di(propan-2-yl)-1H-benzimidazole;4,5-di(propan-2-yl)-2H-benzotriazole;4,5-di(propan-2-yl)-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 4,5-di(propan-2-yl)-1H-benzimidazole;4,5-di(propan-2-yl)-2H-benzotriazole;4,5-di(propan-2-yl)-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 4,5-di(propan-2-yl)-1H-benzimidazole;4,5-di(propan-2-yl)-2H-benzotriazole;4,5-di(propan-2-yl)-1,3-dihydrobenzimidazol-2-one is CC(C)c1ccc2[nH]c(=O)[nH]c2c1C(C)C.CC(C)c1ccc2[nH]cnc2c1C(C)C.CC(C)c1ccc2n[nH]nc2c1C(C)C.
What is the InChIKey of 4,5-di(propan-2-yl)-1H-benzimidazole;4,5-di(propan-2-yl)-2H-benzotriazole;4,5-di(propan-2-yl)-1,3-dihydrobenzimidazol-2-one?
The InChIKey is UUYXNIBCWBFEND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O.C13H18N2.C12H17N3/c1-7(2)9-5-6-10-12(11(9)8(3)4)15-13(16)14-10;1-8(2)10-5-6-11-13(15-7-14-11)12(10)9(3)4;1-7(2)9-5-6-10-12(14-15-13-10)11(9)8(3)4/h5-8H,1-4H3,(H2,14,15,16);5-9H,1-4H3,(H,14,15);5-8H,1-4H3,(H,13,14,15).
What are the key properties of 4,5-di(propan-2-yl)-1H-benzimidazole;4,5-di(propan-2-yl)-2H-benzotriazole;4,5-di(propan-2-yl)-1,3-dihydrobenzimidazol-2-one?
4,5-di(propan-2-yl)-1H-benzimidazole;4,5-di(propan-2-yl)-2H-benzotriazole;4,5-di(propan-2-yl)-1,3-dihydrobenzimidazol-2-one has a molecular weight of 623.89 g/mol, XLogP of 10.12, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-di(propan-2-yl)-1H-benzimidazole;4,5-di(propan-2-yl)-2H-benzotriazole;4,5-di(propan-2-yl)-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 161200978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).