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

C45H43Cl2N3 — CID 59037026

IUPACN-[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
SMILES[H]/[C-]=C/[N+]1=C(C=CC2=C(N(c3ccccc3)c3ccccc3)C(=CC=C3N(CC)c4ccc(Cl)cc4C3(C)C)CC2)C(C)(C)c2cc(Cl)ccc21
InChIInChI=1S/C45H43Cl2N3/c1-7-48-39-25-23-33(46)29-37(39)44(3,4)41(48)27-21-31-19-20-32(43(31)50(35-15-11-9-12-16-35)36-17-13-10-14-18-36)22-28-42-45(5,6)38-30-34(47)24-26-40(38)49(42)8-2/h1,7,9-18,21-30H,8,19-20H2,2-6H3
InChIKeyWMTDCHQKYGAJKE-UHFFFAOYSA-N
MW696.77 g/mol
LogP12.39
Rot. Bonds8

About 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

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 (PubChem CID 59037026) has the molecular formula C45H43Cl2N3 and a molecular weight of 696.77 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID59037026
Molecular FormulaC45H43Cl2N3
Molecular Weight696.77 g/mol
Exact Mass695.28
IUPAC NameN-[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
SMILES[H]/[C-]=C/[N+]1=C(C=CC2=C(N(c3ccccc3)c3ccccc3)C(=CC=C3N(CC)c4ccc(Cl)cc4C3(C)C)CC2)C(C)(C)c2cc(Cl)ccc21
InChIInChI=1S/C45H43Cl2N3/c1-7-48-39-25-23-33(46)29-37(39)44(3,4)41(48)27-21-31-19-20-32(43(31)50(35-15-11-9-12-16-35)36-17-13-10-14-18-36)22-28-42-45(5,6)38-30-34(47)24-26-40(38)49(42)8-2/h1,7,9-18,21-30H,8,19-20H2,2-6H3
InChIKeyWMTDCHQKYGAJKE-UHFFFAOYSA-N
XLogP12.39
TPSA9.49 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.77
LogP ≤ 512.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[(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
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
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
N-[2-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-5-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline
CID 59919016
5-chloro-2-[2-[3-[2-(5-chloro-1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindole
CID 76708691
(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)-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
(2E)-5-chloro-2-[(2E,4E,6E)-7-(5-chloro-1-ethyl-3,3-dimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-1-ethyl-3,3-dimethylindole
CID 169309039
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
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
(2E)-5-chloro-2-[(E)-3-(5-chloro-1-ethyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-1-ethyl-3,3-dimethylindole iodide
CID 118731721
5-chloro-2-[(2E)-2-[3-[2-(5-chloro-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-2-methylcyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole
CID 59951550

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [H]/[C-]=C/[N+]1=C(C=CC2=C(N(c3ccccc3)c3ccccc3)C(=CC=C3N(CC)c4ccc(Cl)cc4C3(C)C)CC2)C(C)(C)c2cc(Cl)ccc21.
What is the InChIKey of 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?
The InChIKey is WMTDCHQKYGAJKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H43Cl2N3/c1-7-48-39-25-23-33(46)29-37(39)44(3,4)41(48)27-21-31-19-20-32(43(31)50(35-15-11-9-12-16-35)36-17-13-10-14-18-36)22-28-42-45(5,6)38-30-34(47)24-26-40(38)49(42)8-2/h1,7,9-18,21-30H,8,19-20H2,2-6H3.
What are the key properties of 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?
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 has a molecular weight of 696.77 g/mol, XLogP of 12.39, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59037026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).