2-ethyl-4,6-dimethyl-1H-benzimidazole;(2Z)-2-[8-[(4-methyl-2-propylbenzimidazol-1-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile

C40H41N5O — CID 159346501

IUPAC2-ethyl-4,6-dimethyl-1H-benzimidazole;(2Z)-2-[8-[(4-methyl-2-propylbenzimidazol-1-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile
SMILESCCCc1nc2c(C)cccc2n1Cc1ccc2c(c1)COc1ccccc1/C2=C(/C)C#N.CCc1nc2c(C)cc(C)cc2[nH]1
InChIInChI=1S/C29H27N3O.C11H14N2/c1-4-8-27-31-29-19(2)9-7-11-25(29)32(27)17-21-13-14-23-22(15-21)18-33-26-12-6-5-10-24(26)28(23)20(3)16-30;1-4-10-12-9-6-7(2)5-8(3)11(9)13-10/h5-7,9-15H,4,8,17-18H2,1-3H3;5-6H,4H2,1-3H3,(H,12,13)/b28-20-;
InChIKeyLGUHBIHBUDOFRO-ZOIOKFABSA-N
MW607.80 g/mol
LogP9.33
Rot. Bonds5

About 2-ethyl-4,6-dimethyl-1H-benzimidazole;(2Z)-2-[8-[(4-methyl-2-propylbenzimidazol-1-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile

2-ethyl-4,6-dimethyl-1H-benzimidazole;(2Z)-2-[8-[(4-methyl-2-propylbenzimidazol-1-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile (PubChem CID 159346501) has the molecular formula C40H41N5O and a molecular weight of 607.80 g/mol. Its IUPAC name is 2-ethyl-4,6-dimethyl-1H-benzimidazole;(2Z)-2-[8-[(4-methyl-2-propylbenzimidazol-1-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile.

Molecular Properties

Compound Name2-ethyl-4,6-dimethyl-1H-benzimidazole;(2Z)-2-[8-[(4-methyl-2-propylbenzimidazol-1-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile
PubChem CID159346501
Molecular FormulaC40H41N5O
Molecular Weight607.80 g/mol
Exact Mass607.33
IUPAC Name2-ethyl-4,6-dimethyl-1H-benzimidazole;(2Z)-2-[8-[(4-methyl-2-propylbenzimidazol-1-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile
SMILESCCCc1nc2c(C)cccc2n1Cc1ccc2c(c1)COc1ccccc1/C2=C(/C)C#N.CCc1nc2c(C)cc(C)cc2[nH]1
InChIInChI=1S/C29H27N3O.C11H14N2/c1-4-8-27-31-29-19(2)9-7-11-25(29)32(27)17-21-13-14-23-22(15-21)18-33-26-12-6-5-10-24(26)28(23)20(3)16-30;1-4-10-12-9-6-7(2)5-8(3)11(9)13-10/h5-7,9-15H,4,8,17-18H2,1-3H3;5-6H,4H2,1-3H3,(H,12,13)/b28-20-;
InChIKeyLGUHBIHBUDOFRO-ZOIOKFABSA-N
XLogP9.33
TPSA79.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.80
LogP ≤ 59.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4,6-dimethyl-1H-benzimidazole;(2Z)-2-[8-[(4-methyl-2-propylbenzimidazol-1-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile?
The IUPAC name of 2-ethyl-4,6-dimethyl-1H-benzimidazole;(2Z)-2-[8-[(4-methyl-2-propylbenzimidazol-1-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile (CID 159346501) is 2-ethyl-4,6-dimethyl-1H-benzimidazole;(2Z)-2-[8-[(4-methyl-2-propylbenzimidazol-1-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile.
What is the SMILES notation for 2-ethyl-4,6-dimethyl-1H-benzimidazole;(2Z)-2-[8-[(4-methyl-2-propylbenzimidazol-1-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile?
The canonical SMILES for 2-ethyl-4,6-dimethyl-1H-benzimidazole;(2Z)-2-[8-[(4-methyl-2-propylbenzimidazol-1-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile is CCCc1nc2c(C)cccc2n1Cc1ccc2c(c1)COc1ccccc1/C2=C(/C)C#N.CCc1nc2c(C)cc(C)cc2[nH]1.
What is the InChIKey of 2-ethyl-4,6-dimethyl-1H-benzimidazole;(2Z)-2-[8-[(4-methyl-2-propylbenzimidazol-1-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile?
The InChIKey is LGUHBIHBUDOFRO-ZOIOKFABSA-N. The full InChI is InChI=1S/C29H27N3O.C11H14N2/c1-4-8-27-31-29-19(2)9-7-11-25(29)32(27)17-21-13-14-23-22(15-21)18-33-26-12-6-5-10-24(26)28(23)20(3)16-30;1-4-10-12-9-6-7(2)5-8(3)11(9)13-10/h5-7,9-15H,4,8,17-18H2,1-3H3;5-6H,4H2,1-3H3,(H,12,13)/b28-20-;.
What are the key properties of 2-ethyl-4,6-dimethyl-1H-benzimidazole;(2Z)-2-[8-[(4-methyl-2-propylbenzimidazol-1-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile?
2-ethyl-4,6-dimethyl-1H-benzimidazole;(2Z)-2-[8-[(4-methyl-2-propylbenzimidazol-1-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile has a molecular weight of 607.80 g/mol, XLogP of 9.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4,6-dimethyl-1H-benzimidazole;(2Z)-2-[8-[(4-methyl-2-propylbenzimidazol-1-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile is sourced from PubChem (CID 159346501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).