tetrakis(5,6-dimethyl-2-(2-phenylethyl)-1H-benzimidazole);dihydrate

C68H76N8O2 — CID 139062819

IUPACtetrakis(5,6-dimethyl-2-(2-phenylethyl)-1H-benzimidazole);dihydrate
SMILESCc1cc2nc(CCc3ccccc3)[nH]c2cc1C.Cc1cc2nc(CCc3ccccc3)[nH]c2cc1C.Cc1cc2nc(CCc3ccccc3)[nH]c2cc1C.Cc1cc2nc(CCc3ccccc3)[nH]c2cc1C.O.O
InChIInChI=1S/4C17H18N2.2H2O/c4*1-12-10-15-16(11-13(12)2)19-17(18-15)9-8-14-6-4-3-5-7-14;;/h4*3-7,10-11H,8-9H2,1-2H3,(H,18,19);2*1H2
InChIKeyLZOAFAYOLVYTOR-UHFFFAOYSA-N
MW1037.41 g/mol
LogP14.21
Rot. Bonds12

About tetrakis(5,6-dimethyl-2-(2-phenylethyl)-1H-benzimidazole);dihydrate

tetrakis(5,6-dimethyl-2-(2-phenylethyl)-1H-benzimidazole);dihydrate (PubChem CID 139062819) has the molecular formula C68H76N8O2 and a molecular weight of 1037.41 g/mol. Its IUPAC name is tetrakis(5,6-dimethyl-2-(2-phenylethyl)-1H-benzimidazole);dihydrate.

Molecular Properties

Compound Nametetrakis(5,6-dimethyl-2-(2-phenylethyl)-1H-benzimidazole);dihydrate
PubChem CID139062819
Molecular FormulaC68H76N8O2
Molecular Weight1037.41 g/mol
Exact Mass1036.61
IUPAC Nametetrakis(5,6-dimethyl-2-(2-phenylethyl)-1H-benzimidazole);dihydrate
SMILESCc1cc2nc(CCc3ccccc3)[nH]c2cc1C.Cc1cc2nc(CCc3ccccc3)[nH]c2cc1C.Cc1cc2nc(CCc3ccccc3)[nH]c2cc1C.Cc1cc2nc(CCc3ccccc3)[nH]c2cc1C.O.O
InChIInChI=1S/4C17H18N2.2H2O/c4*1-12-10-15-16(11-13(12)2)19-17(18-15)9-8-14-6-4-3-5-7-14;;/h4*3-7,10-11H,8-9H2,1-2H3,(H,18,19);2*1H2
InChIKeyLZOAFAYOLVYTOR-UHFFFAOYSA-N
XLogP14.21
TPSA177.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001037.41
LogP ≤ 514.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(4-methoxyphenyl)ethyl]-5,6-dimethyl-1H-benzimidazole
CID 60979184
5,6-difluoro-2-(2-phenylethyl)-1H-benzimidazole
CID 60978368
5,6-dimethyl-2-(phenylsulfanylmethyl)-1H-benzimidazole
CID 79217109
6-methyl-2-(6-phenylhexyl)-1H-benzimidazole
CID 139625761
5,6-dimethoxy-2-[2-(4-methylphenyl)ethyl]-1H-benzimidazole
CID 39158365
2-benzyl-5,6-dimethoxy-1H-benzimidazole
CID 39158335
5,6-dichloro-2-[2-(4-methylphenyl)ethyl]-1H-benzimidazole
CID 39158463
4-(5,6-dimethyl-1H-benzimidazol-2-yl)butan-2-ol
CID 79200644
3-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-methylpropan-1-amine
CID 62336189
6-chloro-2-(2-phenylethyl)-3H-benzimidazole-5-sulfonamide
CID 13289708
5,6-dimethyl-2-[3-(2-phenylethylsulfanyl)-1H-pyrazol-5-yl]-1H-benzimidazole
CID 135804609
2-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-[(4-methylphenyl)methyl]ethanamine
CID 82336988

Frequently Asked Questions

What is the IUPAC name of tetrakis(5,6-dimethyl-2-(2-phenylethyl)-1H-benzimidazole);dihydrate?
The IUPAC name of tetrakis(5,6-dimethyl-2-(2-phenylethyl)-1H-benzimidazole);dihydrate (CID 139062819) is tetrakis(5,6-dimethyl-2-(2-phenylethyl)-1H-benzimidazole);dihydrate.
What is the SMILES notation for tetrakis(5,6-dimethyl-2-(2-phenylethyl)-1H-benzimidazole);dihydrate?
The canonical SMILES for tetrakis(5,6-dimethyl-2-(2-phenylethyl)-1H-benzimidazole);dihydrate is Cc1cc2nc(CCc3ccccc3)[nH]c2cc1C.Cc1cc2nc(CCc3ccccc3)[nH]c2cc1C.Cc1cc2nc(CCc3ccccc3)[nH]c2cc1C.Cc1cc2nc(CCc3ccccc3)[nH]c2cc1C.O.O.
What is the InChIKey of tetrakis(5,6-dimethyl-2-(2-phenylethyl)-1H-benzimidazole);dihydrate?
The InChIKey is LZOAFAYOLVYTOR-UHFFFAOYSA-N. The full InChI is InChI=1S/4C17H18N2.2H2O/c4*1-12-10-15-16(11-13(12)2)19-17(18-15)9-8-14-6-4-3-5-7-14;;/h4*3-7,10-11H,8-9H2,1-2H3,(H,18,19);2*1H2.
What are the key properties of tetrakis(5,6-dimethyl-2-(2-phenylethyl)-1H-benzimidazole);dihydrate?
tetrakis(5,6-dimethyl-2-(2-phenylethyl)-1H-benzimidazole);dihydrate has a molecular weight of 1037.41 g/mol, XLogP of 14.21, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(5,6-dimethyl-2-(2-phenylethyl)-1H-benzimidazole);dihydrate is sourced from PubChem (CID 139062819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).