iodoform;methyl 2-butyl-3-[[4-[2-(2,3-dihydro-1H-tetrazol-5-yl)phenyl]phenyl]methyl]-6-[(E)-2-phenylethenyl]benzimidazole-5-carboxylate

C36H35I3N6O2 — CID 91359403

IUPACiodoform;methyl 2-butyl-3-[[4-[2-(2,3-dihydro-1H-tetrazol-5-yl)phenyl]phenyl]methyl]-6-[(E)-2-phenylethenyl]benzimidazole-5-carboxylate
SMILESCCCCc1nc2cc(/C=C/c3ccccc3)c(C(=O)OC)cc2n1Cc1ccc(-c2ccccc2C2=NNNN2)cc1.IC(I)I
InChIInChI=1S/C35H34N6O2.CHI3/c1-3-4-14-33-36-31-21-27(20-15-24-10-6-5-7-11-24)30(35(42)43-2)22-32(31)41(33)23-25-16-18-26(19-17-25)28-12-8-9-13-29(28)34-37-39-40-38-34;2-1(3)4/h5-13,15-22,39-40H,3-4,14,23H2,1-2H3,(H,37,38);1H/b20-15+;
InChIKeyZAUJOVCENZEMBQ-QMGGKDRNSA-N
MW964.43 g/mol
LogP8.90
Rot. Bonds10

About iodoform;methyl 2-butyl-3-[[4-[2-(2,3-dihydro-1H-tetrazol-5-yl)phenyl]phenyl]methyl]-6-[(E)-2-phenylethenyl]benzimidazole-5-carboxylate

iodoform;methyl 2-butyl-3-[[4-[2-(2,3-dihydro-1H-tetrazol-5-yl)phenyl]phenyl]methyl]-6-[(E)-2-phenylethenyl]benzimidazole-5-carboxylate (PubChem CID 91359403) has the molecular formula C36H35I3N6O2 and a molecular weight of 964.43 g/mol. Its IUPAC name is iodoform;methyl 2-butyl-3-[[4-[2-(2,3-dihydro-1H-tetrazol-5-yl)phenyl]phenyl]methyl]-6-[(E)-2-phenylethenyl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Nameiodoform;methyl 2-butyl-3-[[4-[2-(2,3-dihydro-1H-tetrazol-5-yl)phenyl]phenyl]methyl]-6-[(E)-2-phenylethenyl]benzimidazole-5-carboxylate
PubChem CID91359403
Molecular FormulaC36H35I3N6O2
Molecular Weight964.43 g/mol
Exact Mass964.00
IUPAC Nameiodoform;methyl 2-butyl-3-[[4-[2-(2,3-dihydro-1H-tetrazol-5-yl)phenyl]phenyl]methyl]-6-[(E)-2-phenylethenyl]benzimidazole-5-carboxylate
SMILESCCCCc1nc2cc(/C=C/c3ccccc3)c(C(=O)OC)cc2n1Cc1ccc(-c2ccccc2C2=NNNN2)cc1.IC(I)I
InChIInChI=1S/C35H34N6O2.CHI3/c1-3-4-14-33-36-31-21-27(20-15-24-10-6-5-7-11-24)30(35(42)43-2)22-32(31)41(33)23-25-16-18-26(19-17-25)28-12-8-9-13-29(28)34-37-39-40-38-34;2-1(3)4/h5-13,15-22,39-40H,3-4,14,23H2,1-2H3,(H,37,38);1H/b20-15+;
InChIKeyZAUJOVCENZEMBQ-QMGGKDRNSA-N
XLogP8.90
TPSA92.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500964.43
LogP ≤ 58.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze iodoform;methyl 2-butyl-3-[[4-[2-(2,3-dihydro-1H-tetrazol-5-yl)phenyl]phenyl]methyl]-6-[(E)-2-phenylethenyl]benzimidazole-5-carboxylate with MolForge

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Related Compounds

methyl 2-butyl-3-[[4-[2-(2,3-dihydro-1H-tetrazol-5-yl)phenyl]phenyl]methyl]-6-[(E)-2-phenylethenyl]benzimidazole-5-carboxylate
CID 59609012
methyl 2-butyl-6-(2-phenylethenyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxylate
CID 67530008
2-[4-[(2-butyl-5-methoxycarbonyl-4H-pyrrolo[2,3-d]imidazol-3-yl)methyl]phenyl]benzoic acid
CID 67024372
methyl 2-butyl-3-[[4-(2-formylphenyl)phenyl]methyl]benzimidazole-4-carboxylate
CID 54450185
tert-butyl 2-[4-[[2-butyl-6-(2-methylpropanoylamino)benzimidazol-1-yl]methyl]phenyl]benzoate
CID 67572396
2-[4-[(2-butyl-6-phenylmethoxybenzimidazol-1-yl)methyl]phenyl]benzoic acid
CID 57265953
2-butyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]benzimidazole-5-carboxylic acid
CID 15069196
tert-butyl 2-[4-[(6-amino-2-butylbenzimidazol-1-yl)methyl]phenyl]benzoate
CID 10389303
methyl 2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 14962909
methyl 2-[4-[[2-butyl-4-chloro-5-(1,3-dioxolan-2-yl)imidazol-1-yl]methyl]phenyl]benzoate
CID 23661367
methyl 2-[4-[[2-butyl-4-chloro-5-[(4-chlorophenyl)methyliminomethyl]imidazol-1-yl]methyl]phenyl]benzoate
CID 23661550
tert-butyl 2-[4-[[2-butyl-6-[[2-(dimethylamino)acetyl]amino]benzimidazol-1-yl]methyl]phenyl]benzoate
CID 67572512

Frequently Asked Questions

What is the IUPAC name of iodoform;methyl 2-butyl-3-[[4-[2-(2,3-dihydro-1H-tetrazol-5-yl)phenyl]phenyl]methyl]-6-[(E)-2-phenylethenyl]benzimidazole-5-carboxylate?
The IUPAC name of iodoform;methyl 2-butyl-3-[[4-[2-(2,3-dihydro-1H-tetrazol-5-yl)phenyl]phenyl]methyl]-6-[(E)-2-phenylethenyl]benzimidazole-5-carboxylate (CID 91359403) is iodoform;methyl 2-butyl-3-[[4-[2-(2,3-dihydro-1H-tetrazol-5-yl)phenyl]phenyl]methyl]-6-[(E)-2-phenylethenyl]benzimidazole-5-carboxylate.
What is the SMILES notation for iodoform;methyl 2-butyl-3-[[4-[2-(2,3-dihydro-1H-tetrazol-5-yl)phenyl]phenyl]methyl]-6-[(E)-2-phenylethenyl]benzimidazole-5-carboxylate?
The canonical SMILES for iodoform;methyl 2-butyl-3-[[4-[2-(2,3-dihydro-1H-tetrazol-5-yl)phenyl]phenyl]methyl]-6-[(E)-2-phenylethenyl]benzimidazole-5-carboxylate is CCCCc1nc2cc(/C=C/c3ccccc3)c(C(=O)OC)cc2n1Cc1ccc(-c2ccccc2C2=NNNN2)cc1.IC(I)I.
What is the InChIKey of iodoform;methyl 2-butyl-3-[[4-[2-(2,3-dihydro-1H-tetrazol-5-yl)phenyl]phenyl]methyl]-6-[(E)-2-phenylethenyl]benzimidazole-5-carboxylate?
The InChIKey is ZAUJOVCENZEMBQ-QMGGKDRNSA-N. The full InChI is InChI=1S/C35H34N6O2.CHI3/c1-3-4-14-33-36-31-21-27(20-15-24-10-6-5-7-11-24)30(35(42)43-2)22-32(31)41(33)23-25-16-18-26(19-17-25)28-12-8-9-13-29(28)34-37-39-40-38-34;2-1(3)4/h5-13,15-22,39-40H,3-4,14,23H2,1-2H3,(H,37,38);1H/b20-15+;.
What are the key properties of iodoform;methyl 2-butyl-3-[[4-[2-(2,3-dihydro-1H-tetrazol-5-yl)phenyl]phenyl]methyl]-6-[(E)-2-phenylethenyl]benzimidazole-5-carboxylate?
iodoform;methyl 2-butyl-3-[[4-[2-(2,3-dihydro-1H-tetrazol-5-yl)phenyl]phenyl]methyl]-6-[(E)-2-phenylethenyl]benzimidazole-5-carboxylate has a molecular weight of 964.43 g/mol, XLogP of 8.90, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for iodoform;methyl 2-butyl-3-[[4-[2-(2,3-dihydro-1H-tetrazol-5-yl)phenyl]phenyl]methyl]-6-[(E)-2-phenylethenyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 91359403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).