(2E)-2-[8-[(2-tert-butylbenzimidazol-1-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile

C29H27N3O — CID 67211124

IUPAC(2E)-2-[8-[(2-tert-butylbenzimidazol-1-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile
SMILESC/C(C#N)=C1/c2ccc(Cn3c(C(C)(C)C)nc4ccccc43)cc2COc2ccccc21
InChIInChI=1S/C29H27N3O/c1-19(16-30)27-22-14-13-20(15-21(22)18-33-26-12-8-5-9-23(26)27)17-32-25-11-7-6-10-24(25)31-28(32)29(2,3)4/h5-15H,17-18H2,1-4H3/b27-19+
InChIKeyHEIQLMBFMRZPKJ-ZXVVBBHZSA-N
MW433.56 g/mol
LogP6.62
Rot. Bonds2

About (2E)-2-[8-[(2-tert-butylbenzimidazol-1-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile

(2E)-2-[8-[(2-tert-butylbenzimidazol-1-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile (PubChem CID 67211124) has the molecular formula C29H27N3O and a molecular weight of 433.56 g/mol. Its IUPAC name is (2E)-2-[8-[(2-tert-butylbenzimidazol-1-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile.

Molecular Properties

Compound Name(2E)-2-[8-[(2-tert-butylbenzimidazol-1-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile
PubChem CID67211124
Molecular FormulaC29H27N3O
Molecular Weight433.56 g/mol
Exact Mass433.22
IUPAC Name(2E)-2-[8-[(2-tert-butylbenzimidazol-1-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile
SMILESC/C(C#N)=C1/c2ccc(Cn3c(C(C)(C)C)nc4ccccc43)cc2COc2ccccc21
InChIInChI=1S/C29H27N3O/c1-19(16-30)27-22-14-13-20(15-21(22)18-33-26-12-8-5-9-23(26)27)17-32-25-11-7-6-10-24(25)31-28(32)29(2,3)4/h5-15H,17-18H2,1-4H3/b27-19+
InChIKeyHEIQLMBFMRZPKJ-ZXVVBBHZSA-N
XLogP6.62
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.56
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2E)-2-[8-(indazol-1-ylmethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile
CID 67210582
(2Z)-2-[8-[[2-[(dimethylamino)methyl]benzimidazol-1-yl]methyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile
CID 90197620
2-[8-[(2-ethylimidazo[4,5-b]pyridin-3-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile
CID 69018533
(2Z)-2-[8-[(4-chloro-2-ethoxybenzimidazol-1-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile
CID 69017940
(2E)-2-[1,3-difluoro-8-[(2-propylbenzimidazol-1-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile
CID 86721393
(2Z)-2-[8-[(7-chloro-2-ethylimidazo[4,5-b]pyridin-3-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile
CID 69019129
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
(2Z)-2-[3-fluoro-8-[[4-methoxy-2-(methoxymethyl)benzimidazol-1-yl]methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile
CID 90197184
(2E)-2-[3-[(2-cyclopropyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile
CID 69016637
(2E)-2-[3-fluoro-8-[[4-(hydroxymethyl)-2-(methoxymethyl)benzimidazol-1-yl]methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile
CID 86721360
(2E)-2-[6-[(4-methyl-2-propylbenzimidazol-1-yl)methyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]propanenitrile
CID 69015807
(2E)-2-[8-(4-methyl-2-propylbenzimidazol-1-yl)-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile
CID 151054862

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[8-[(2-tert-butylbenzimidazol-1-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile?
The IUPAC name of (2E)-2-[8-[(2-tert-butylbenzimidazol-1-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile (CID 67211124) is (2E)-2-[8-[(2-tert-butylbenzimidazol-1-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile.
What is the SMILES notation for (2E)-2-[8-[(2-tert-butylbenzimidazol-1-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile?
The canonical SMILES for (2E)-2-[8-[(2-tert-butylbenzimidazol-1-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile is C/C(C#N)=C1/c2ccc(Cn3c(C(C)(C)C)nc4ccccc43)cc2COc2ccccc21.
What is the InChIKey of (2E)-2-[8-[(2-tert-butylbenzimidazol-1-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile?
The InChIKey is HEIQLMBFMRZPKJ-ZXVVBBHZSA-N. The full InChI is InChI=1S/C29H27N3O/c1-19(16-30)27-22-14-13-20(15-21(22)18-33-26-12-8-5-9-23(26)27)17-32-25-11-7-6-10-24(25)31-28(32)29(2,3)4/h5-15H,17-18H2,1-4H3/b27-19+.
What are the key properties of (2E)-2-[8-[(2-tert-butylbenzimidazol-1-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile?
(2E)-2-[8-[(2-tert-butylbenzimidazol-1-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile has a molecular weight of 433.56 g/mol, XLogP of 6.62, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[8-[(2-tert-butylbenzimidazol-1-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile is sourced from PubChem (CID 67211124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).