2-[(2E)-5-chloro-2-[(2E)-2-[3-[(E)-4-(5-chloro-2-methylphenyl)-4-methyl-3-methylidenepent-1-enyl]-2-(N-phenylanilino)cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]ethanol

C45H46Cl2N2O — CID 90154526

IUPAC2-[(2E)-5-chloro-2-[(2E)-2-[3-[(E)-4-(5-chloro-2-methylphenyl)-4-methyl-3-methylidenepent-1-enyl]-2-(N-phenylanilino)cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]ethanol
SMILESC=C(/C=C/C1=C(N(c2ccccc2)c2ccccc2)/C(=C/C=C2/N(CCO)c3ccc(Cl)cc3C2(C)C)CC1)C(C)(C)c1cc(Cl)ccc1C
InChIInChI=1S/C45H46Cl2N2O/c1-31-17-23-35(46)29-39(31)44(3,4)32(2)18-19-33-20-21-34(43(33)49(37-13-9-7-10-14-37)38-15-11-8-12-16-38)22-26-42-45(5,6)40-30-36(47)24-25-41(40)48(42)27-28-50/h7-19,22-26,29-30,50H,2,20-21,27-28H2,1,3-6H3/b19-18+,34-22+,42-26+
InChIKeyQAWSGVJMWNKIIX-LACXZPLOSA-N
MW701.78 g/mol
LogP12.18
Rot. Bonds10

About 2-[(2E)-5-chloro-2-[(2E)-2-[3-[(E)-4-(5-chloro-2-methylphenyl)-4-methyl-3-methylidenepent-1-enyl]-2-(N-phenylanilino)cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]ethanol

2-[(2E)-5-chloro-2-[(2E)-2-[3-[(E)-4-(5-chloro-2-methylphenyl)-4-methyl-3-methylidenepent-1-enyl]-2-(N-phenylanilino)cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]ethanol (PubChem CID 90154526) has the molecular formula C45H46Cl2N2O and a molecular weight of 701.78 g/mol. Its IUPAC name is 2-[(2E)-5-chloro-2-[(2E)-2-[3-[(E)-4-(5-chloro-2-methylphenyl)-4-methyl-3-methylidenepent-1-enyl]-2-(N-phenylanilino)cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]ethanol.

Molecular Properties

Compound Name2-[(2E)-5-chloro-2-[(2E)-2-[3-[(E)-4-(5-chloro-2-methylphenyl)-4-methyl-3-methylidenepent-1-enyl]-2-(N-phenylanilino)cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]ethanol
PubChem CID90154526
Molecular FormulaC45H46Cl2N2O
Molecular Weight701.78 g/mol
Exact Mass700.30
IUPAC Name2-[(2E)-5-chloro-2-[(2E)-2-[3-[(E)-4-(5-chloro-2-methylphenyl)-4-methyl-3-methylidenepent-1-enyl]-2-(N-phenylanilino)cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]ethanol
SMILESC=C(/C=C/C1=C(N(c2ccccc2)c2ccccc2)/C(=C/C=C2/N(CCO)c3ccc(Cl)cc3C2(C)C)CC1)C(C)(C)c1cc(Cl)ccc1C
InChIInChI=1S/C45H46Cl2N2O/c1-31-17-23-35(46)29-39(31)44(3,4)32(2)18-19-33-20-21-34(43(33)49(37-13-9-7-10-14-37)38-15-11-8-12-16-38)22-26-42-45(5,6)40-30-36(47)24-25-41(40)48(42)27-28-50/h7-19,22-26,29-30,50H,2,20-21,27-28H2,1,3-6H3/b19-18+,34-22+,42-26+
InChIKeyQAWSGVJMWNKIIX-LACXZPLOSA-N
XLogP12.18
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.78
LogP ≤ 512.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(5E)-2-[(E)-4-(5-chloro-2-methylphenyl)-3,4-dimethylpent-1-enyl]-5-[(2E)-2-(5-chloro-1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline
CID 139298021
N-[(5E)-2-[(E)-4-(2,5-dimethylphenyl)-4-methyl-3-methylidenepent-1-enyl]-5-[(2E)-2-(3,3,5-trimethyl-1H-indol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline
CID 118970694
N-[2-[2-(5-chloro-1-ethenyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[2-(5-chloro-1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline
CID 59037026
(2E)-5-chloro-2-[(2Z,4E)-3-chloro-7-(5-chloro-2-methylphenyl)-7-methyl-6-methylideneocta-2,4-dienylidene]-1,3,3-trimethylindole
CID 122536775
N-[2-[2-(5-chloro-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-5-[2-(5-chloro-1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]-4-methoxy-N-(4-methoxyphenyl)aniline
CID 59171337
[(2E,5E)-5-[(2Z)-2-(5-chloro-1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-[(2E)-2-(5-chloro-1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopentylidene]-diphenylazanium
CID 123148936
(2E)-2-[(2E)-2-[3-[(E)-2-(5-carbamoyl-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-2-(N-phenylanilino)cyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole-5-carboxamide
CID 170010999
(Z)-3-[(3E)-5-tert-butyl-3-[(2E)-2-(1-butyl-5-chloro-3,3-dimethylindol-2-ylidene)ethylidene]-2-chlorocyclohexen-1-yl]-2-chloroprop-2-enoic acid
CID 176747050
(2E)-1-benzyl-2-[(2E)-2-[3-[(E)-2-(1-benzyl-5-carboxy-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-(N-naphthalen-2-ylanilino)cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindole-5-carboxylic acid
CID 135963016
(2E)-5-bromo-2-[(2E,4E,6E)-9-(5-bromo-2-methylphenyl)-9-methyl-8-methylidenedeca-2,4,6-trienylidene]-3,3-dimethyl-1-(3-phenylpropyl)indole
CID 122536750
N-[2-[2-(1-butyl-3,3-dimethyl-2H-indol-2-yl)ethenyl]-5-[2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline
CID 175128070
N-[(5E)-2-[(E)-2-(1-ethyl-3,3-dimethyl-2H-indol-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline
CID 129090007

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-5-chloro-2-[(2E)-2-[3-[(E)-4-(5-chloro-2-methylphenyl)-4-methyl-3-methylidenepent-1-enyl]-2-(N-phenylanilino)cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]ethanol?
The IUPAC name of 2-[(2E)-5-chloro-2-[(2E)-2-[3-[(E)-4-(5-chloro-2-methylphenyl)-4-methyl-3-methylidenepent-1-enyl]-2-(N-phenylanilino)cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]ethanol (CID 90154526) is 2-[(2E)-5-chloro-2-[(2E)-2-[3-[(E)-4-(5-chloro-2-methylphenyl)-4-methyl-3-methylidenepent-1-enyl]-2-(N-phenylanilino)cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]ethanol.
What is the SMILES notation for 2-[(2E)-5-chloro-2-[(2E)-2-[3-[(E)-4-(5-chloro-2-methylphenyl)-4-methyl-3-methylidenepent-1-enyl]-2-(N-phenylanilino)cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]ethanol?
The canonical SMILES for 2-[(2E)-5-chloro-2-[(2E)-2-[3-[(E)-4-(5-chloro-2-methylphenyl)-4-methyl-3-methylidenepent-1-enyl]-2-(N-phenylanilino)cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]ethanol is C=C(/C=C/C1=C(N(c2ccccc2)c2ccccc2)/C(=C/C=C2/N(CCO)c3ccc(Cl)cc3C2(C)C)CC1)C(C)(C)c1cc(Cl)ccc1C.
What is the InChIKey of 2-[(2E)-5-chloro-2-[(2E)-2-[3-[(E)-4-(5-chloro-2-methylphenyl)-4-methyl-3-methylidenepent-1-enyl]-2-(N-phenylanilino)cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]ethanol?
The InChIKey is QAWSGVJMWNKIIX-LACXZPLOSA-N. The full InChI is InChI=1S/C45H46Cl2N2O/c1-31-17-23-35(46)29-39(31)44(3,4)32(2)18-19-33-20-21-34(43(33)49(37-13-9-7-10-14-37)38-15-11-8-12-16-38)22-26-42-45(5,6)40-30-36(47)24-25-41(40)48(42)27-28-50/h7-19,22-26,29-30,50H,2,20-21,27-28H2,1,3-6H3/b19-18+,34-22+,42-26+.
What are the key properties of 2-[(2E)-5-chloro-2-[(2E)-2-[3-[(E)-4-(5-chloro-2-methylphenyl)-4-methyl-3-methylidenepent-1-enyl]-2-(N-phenylanilino)cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]ethanol?
2-[(2E)-5-chloro-2-[(2E)-2-[3-[(E)-4-(5-chloro-2-methylphenyl)-4-methyl-3-methylidenepent-1-enyl]-2-(N-phenylanilino)cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]ethanol has a molecular weight of 701.78 g/mol, XLogP of 12.18, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-5-chloro-2-[(2E)-2-[3-[(E)-4-(5-chloro-2-methylphenyl)-4-methyl-3-methylidenepent-1-enyl]-2-(N-phenylanilino)cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]ethanol is sourced from PubChem (CID 90154526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).