(2E)-2-(1H-benzimidazol-2-yl)-2-[4,4-dimethyl-7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3,4a,5,6-tetrahydronaphthalen-2-ylidene]acetonitrile

C41H38N4 — CID 89333192

IUPAC(2E)-2-(1H-benzimidazol-2-yl)-2-[4,4-dimethyl-7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3,4a,5,6-tetrahydronaphthalen-2-ylidene]acetonitrile
SMILESCc1ccc(N(c2ccc(C)cc2)c2ccc(C3=CC4=C/C(=C(\C#N)c5nc6ccccc6[nH]5)CC(C)(C)C4CC3)cc2)cc1
InChIInChI=1S/C41H38N4/c1-27-9-16-33(17-10-27)45(34-18-11-28(2)12-19-34)35-20-13-29(14-21-35)30-15-22-37-31(23-30)24-32(25-41(37,3)4)36(26-42)40-43-38-7-5-6-8-39(38)44-40/h5-14,16-21,23-24,37H,15,22,25H2,1-4H3,(H,43,44)/b36-32-
InChIKeyPKHVSTHBDQMHPK-HIELXXDYSA-N
MW586.78 g/mol
LogP10.78
Rot. Bonds5

About (2E)-2-(1H-benzimidazol-2-yl)-2-[4,4-dimethyl-7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3,4a,5,6-tetrahydronaphthalen-2-ylidene]acetonitrile

(2E)-2-(1H-benzimidazol-2-yl)-2-[4,4-dimethyl-7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3,4a,5,6-tetrahydronaphthalen-2-ylidene]acetonitrile (PubChem CID 89333192) has the molecular formula C41H38N4 and a molecular weight of 586.78 g/mol. Its IUPAC name is (2E)-2-(1H-benzimidazol-2-yl)-2-[4,4-dimethyl-7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3,4a,5,6-tetrahydronaphthalen-2-ylidene]acetonitrile.

Molecular Properties

Compound Name(2E)-2-(1H-benzimidazol-2-yl)-2-[4,4-dimethyl-7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3,4a,5,6-tetrahydronaphthalen-2-ylidene]acetonitrile
PubChem CID89333192
Molecular FormulaC41H38N4
Molecular Weight586.78 g/mol
Exact Mass586.31
IUPAC Name(2E)-2-(1H-benzimidazol-2-yl)-2-[4,4-dimethyl-7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3,4a,5,6-tetrahydronaphthalen-2-ylidene]acetonitrile
SMILESCc1ccc(N(c2ccc(C)cc2)c2ccc(C3=CC4=C/C(=C(\C#N)c5nc6ccccc6[nH]5)CC(C)(C)C4CC3)cc2)cc1
InChIInChI=1S/C41H38N4/c1-27-9-16-33(17-10-27)45(34-18-11-28(2)12-19-34)35-20-13-29(14-21-35)30-15-22-37-31(23-30)24-32(25-41(37,3)4)36(26-42)40-43-38-7-5-6-8-39(38)44-40/h5-14,16-21,23-24,37H,15,22,25H2,1-4H3,(H,43,44)/b36-32-
InChIKeyPKHVSTHBDQMHPK-HIELXXDYSA-N
XLogP10.78
TPSA55.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.78
LogP ≤ 510.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (2E)-2-(1H-benzimidazol-2-yl)-2-[4,4-dimethyl-7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3,4a,5,6-tetrahydronaphthalen-2-ylidene]acetonitrile?
The IUPAC name of (2E)-2-(1H-benzimidazol-2-yl)-2-[4,4-dimethyl-7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3,4a,5,6-tetrahydronaphthalen-2-ylidene]acetonitrile (CID 89333192) is (2E)-2-(1H-benzimidazol-2-yl)-2-[4,4-dimethyl-7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3,4a,5,6-tetrahydronaphthalen-2-ylidene]acetonitrile.
What is the SMILES notation for (2E)-2-(1H-benzimidazol-2-yl)-2-[4,4-dimethyl-7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3,4a,5,6-tetrahydronaphthalen-2-ylidene]acetonitrile?
The canonical SMILES for (2E)-2-(1H-benzimidazol-2-yl)-2-[4,4-dimethyl-7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3,4a,5,6-tetrahydronaphthalen-2-ylidene]acetonitrile is Cc1ccc(N(c2ccc(C)cc2)c2ccc(C3=CC4=C/C(=C(\C#N)c5nc6ccccc6[nH]5)CC(C)(C)C4CC3)cc2)cc1.
What is the InChIKey of (2E)-2-(1H-benzimidazol-2-yl)-2-[4,4-dimethyl-7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3,4a,5,6-tetrahydronaphthalen-2-ylidene]acetonitrile?
The InChIKey is PKHVSTHBDQMHPK-HIELXXDYSA-N. The full InChI is InChI=1S/C41H38N4/c1-27-9-16-33(17-10-27)45(34-18-11-28(2)12-19-34)35-20-13-29(14-21-35)30-15-22-37-31(23-30)24-32(25-41(37,3)4)36(26-42)40-43-38-7-5-6-8-39(38)44-40/h5-14,16-21,23-24,37H,15,22,25H2,1-4H3,(H,43,44)/b36-32-.
What are the key properties of (2E)-2-(1H-benzimidazol-2-yl)-2-[4,4-dimethyl-7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3,4a,5,6-tetrahydronaphthalen-2-ylidene]acetonitrile?
(2E)-2-(1H-benzimidazol-2-yl)-2-[4,4-dimethyl-7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3,4a,5,6-tetrahydronaphthalen-2-ylidene]acetonitrile has a molecular weight of 586.78 g/mol, XLogP of 10.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(1H-benzimidazol-2-yl)-2-[4,4-dimethyl-7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3,4a,5,6-tetrahydronaphthalen-2-ylidene]acetonitrile is sourced from PubChem (CID 89333192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).