[(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

C45H46Cl2N3+ — CID 123148936

IUPAC[(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
SMILESCCN1/C(=C\C=C2/CC/C(=C\C=C3\N(CC)c4ccc(Cl)cc4C3(C)C)C2=[N+](c2ccccc2)c2ccccc2)C(C)(C)c2cc(Cl)ccc21
InChIInChI=1S/C45H46Cl2N3/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/h9-18,21-30H,7-8,19-20H2,1-6H3/q+1
InChIKeyTXSURBKNJHYLKR-UHFFFAOYSA-N
MW699.79 g/mol
LogP12.32
Rot. Bonds6

About [(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

[(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 (PubChem CID 123148936) has the molecular formula C45H46Cl2N3+ and a molecular weight of 699.79 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID123148936
Molecular FormulaC45H46Cl2N3+
Molecular Weight699.79 g/mol
Exact Mass698.31
IUPAC Name[(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
SMILESCCN1/C(=C\C=C2/CC/C(=C\C=C3\N(CC)c4ccc(Cl)cc4C3(C)C)C2=[N+](c2ccccc2)c2ccccc2)C(C)(C)c2cc(Cl)ccc21
InChIInChI=1S/C45H46Cl2N3/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/h9-18,21-30H,7-8,19-20H2,1-6H3/q+1
InChIKeyTXSURBKNJHYLKR-UHFFFAOYSA-N
XLogP12.32
TPSA9.49 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.79
LogP ≤ 512.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[(2E,5E)-2-[(2E)-2-(5-chloro-1,3,3-trimethylindol-2-ylidene)ethylidene]-5-[(2E)-2-(1,3,3,5-tetramethylindol-2-ylidene)ethylidene]cyclopentylidene]-diphenylazanium
CID 89449444
[(2E)-2-[(2E)-2-[5-chloro-1-(3-methoxypropyl)-3,3-dimethylindol-2-ylidene]ethylidene]-5-[2-[5-chloro-1-(3-methoxypropyl)-3,3-dimethylindol-2-ylidene]ethylidene]cyclopentylidene]-bis(4-chlorophenyl)azanium
CID 174087811
4-[(2E)-5-chloro-2-[(2E)-2-[(3E)-3-[(2E)-2-[5-chloro-3,3-dimethyl-1-(4-sulfonatobutyl)indol-2-ylidene]ethylidene]-2-diphenylazaniumylidenecyclopentylidene]ethylidene]-3H-indol-1-yl]butane-1-sulfonate
CID 59986177
[2,5-bis[2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclopentylidene]-diphenylazanium
CID 123737301
[(2E)-2,5-bis[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopentylidene]-diphenylazanium
CID 123848681
[2,5-bis[2-(3,3,5-trimethyl-1-prop-2-enylindol-2-ylidene)ethylidene]cyclopentylidene]-diphenylazanium
CID 76688087
[2,5-bis[2-[3,3,5-trimethyl-1-(2-phenylethyl)indol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium
CID 76649467
[(2E,5E)-2,5-bis[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopentylidene]-diphenylazanium
CID 59429078
[(2E,5E)-2,5-bis[(2E)-2-(1-ethyl-3,3-dimethylpyrrolo[2,3-b]pyridin-2-ylidene)ethylidene]cyclopentylidene]-diphenylazanium
CID 58965919
bis(4-bromophenyl)-[(2E)-2-[(2E)-2-(5-chloro-1,3,3-trimethylindol-2-ylidene)ethylidene]-5-[2-(5-chloro-1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopentylidene]azanium
CID 162181155
[(2E,5E)-2-[(2E)-2-(5-aminoperoxysulfanyl-1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]-5-[2-(1-ethyl-3,3-dimethyl-5-sulfamoylindol-2-ylidene)ethylidene]cyclopentylidene]-diphenylazanium
CID 123448130
[(2E,5E)-2,5-bis[(2E)-2-(1-ethyl-3,3,5-trimethylindol-2-ylidene)ethylidene]cyclopent-3-en-1-ylidene]-diphenylazanium
CID 58965892

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCN1/C(=C\C=C2/CC/C(=C\C=C3\N(CC)c4ccc(Cl)cc4C3(C)C)C2=[N+](c2ccccc2)c2ccccc2)C(C)(C)c2cc(Cl)ccc21.
What is the InChIKey of [(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?
The InChIKey is TXSURBKNJHYLKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H46Cl2N3/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/h9-18,21-30H,7-8,19-20H2,1-6H3/q+1.
What are the key properties of [(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?
[(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 has a molecular weight of 699.79 g/mol, XLogP of 12.32, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 123148936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).