2-[4-(4-dodecoxyphenyl)phenyl]-6-methyl-1H-benzimidazole

C32H40N2O — CID 102447965

IUPAC2-[4-(4-dodecoxyphenyl)phenyl]-6-methyl-1H-benzimidazole
SMILESCCCCCCCCCCCCOc1ccc(-c2ccc(-c3nc4ccc(C)cc4[nH]3)cc2)cc1
InChIInChI=1S/C32H40N2O/c1-3-4-5-6-7-8-9-10-11-12-23-35-29-20-18-27(19-21-29)26-14-16-28(17-15-26)32-33-30-22-13-25(2)24-31(30)34-32/h13-22,24H,3-12,23H2,1-2H3,(H,33,34)
InChIKeyWNVKPXHSKJUIAC-UHFFFAOYSA-N
MW468.69 g/mol
LogP9.51
Rot. Bonds14

About 2-[4-(4-dodecoxyphenyl)phenyl]-6-methyl-1H-benzimidazole

2-[4-(4-dodecoxyphenyl)phenyl]-6-methyl-1H-benzimidazole (PubChem CID 102447965) has the molecular formula C32H40N2O and a molecular weight of 468.69 g/mol. Its IUPAC name is 2-[4-(4-dodecoxyphenyl)phenyl]-6-methyl-1H-benzimidazole.

Molecular Properties

Compound Name2-[4-(4-dodecoxyphenyl)phenyl]-6-methyl-1H-benzimidazole
PubChem CID102447965
Molecular FormulaC32H40N2O
Molecular Weight468.69 g/mol
Exact Mass468.31
IUPAC Name2-[4-(4-dodecoxyphenyl)phenyl]-6-methyl-1H-benzimidazole
SMILESCCCCCCCCCCCCOc1ccc(-c2ccc(-c3nc4ccc(C)cc4[nH]3)cc2)cc1
InChIInChI=1S/C32H40N2O/c1-3-4-5-6-7-8-9-10-11-12-23-35-29-20-18-27(19-21-29)26-14-16-28(17-15-26)32-33-30-22-13-25(2)24-31(30)34-32/h13-22,24H,3-12,23H2,1-2H3,(H,33,34)
InChIKeyWNVKPXHSKJUIAC-UHFFFAOYSA-N
XLogP9.51
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.69
LogP ≤ 59.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-methyl-2-[4-(6-methyl-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole
CID 20689909
4-(6-propoxy-1H-benzimidazol-2-yl)aniline
CID 82331892
2-(4-butoxyphenyl)-3H-imidazo[4,5-c]pyridine;hydrochloride
CID 13450790
2-[4-[6-[4-(1H-benzimidazol-2-yl)phenoxy]hexoxy]phenyl]-1H-benzimidazole
CID 25255576
2-[4-[10-[4-(1H-benzimidazol-2-yl)phenoxy]decoxy]phenyl]-1H-benzimidazole
CID 56656183
2-(3-bromo-4-butoxy-5-methoxyphenyl)-6-methyl-1H-benzimidazole
CID 19224673
6-methyl-N-[(Z)-(4-pentoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine
CID 110511992
6-chloro-2-[4-[2-[4-(6-chloro-1H-benzimidazol-2-yl)phenoxy]ethoxy]phenyl]-1H-benzimidazole
CID 25255675
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
amino-[2-[4-[7-[4-[6-[amino(methylidene)azaniumyl]-1H-benzimidazol-2-yl]phenoxy]heptoxy]phenyl]-3H-benzimidazol-5-yl]-methylideneazanium
CID 132850561
N-[2-(dimethylamino)ethyl]-4-[6-[2-(4-pentoxyphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide
CID 138649511

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-dodecoxyphenyl)phenyl]-6-methyl-1H-benzimidazole?
The IUPAC name of 2-[4-(4-dodecoxyphenyl)phenyl]-6-methyl-1H-benzimidazole (CID 102447965) is 2-[4-(4-dodecoxyphenyl)phenyl]-6-methyl-1H-benzimidazole.
What is the SMILES notation for 2-[4-(4-dodecoxyphenyl)phenyl]-6-methyl-1H-benzimidazole?
The canonical SMILES for 2-[4-(4-dodecoxyphenyl)phenyl]-6-methyl-1H-benzimidazole is CCCCCCCCCCCCOc1ccc(-c2ccc(-c3nc4ccc(C)cc4[nH]3)cc2)cc1.
What is the InChIKey of 2-[4-(4-dodecoxyphenyl)phenyl]-6-methyl-1H-benzimidazole?
The InChIKey is WNVKPXHSKJUIAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N2O/c1-3-4-5-6-7-8-9-10-11-12-23-35-29-20-18-27(19-21-29)26-14-16-28(17-15-26)32-33-30-22-13-25(2)24-31(30)34-32/h13-22,24H,3-12,23H2,1-2H3,(H,33,34).
What are the key properties of 2-[4-(4-dodecoxyphenyl)phenyl]-6-methyl-1H-benzimidazole?
2-[4-(4-dodecoxyphenyl)phenyl]-6-methyl-1H-benzimidazole has a molecular weight of 468.69 g/mol, XLogP of 9.51, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-dodecoxyphenyl)phenyl]-6-methyl-1H-benzimidazole is sourced from PubChem (CID 102447965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).