[(2E,5E)-2,5-bis[(2E)-2-(1-ethyl-3,3-dimethylpyrrolo[2,3-b]pyridin-2-ylidene)ethylidene]cyclopentylidene]-diphenylazanium

C43H46N5+ — CID 58965919

IUPAC[(2E,5E)-2,5-bis[(2E)-2-(1-ethyl-3,3-dimethylpyrrolo[2,3-b]pyridin-2-ylidene)ethylidene]cyclopentylidene]-diphenylazanium
SMILESCCN1/C(=C/C=C2\CC/C(=C\C=C3\N(CC)c4ncccc4C3(C)C)C2=[N+](c2ccccc2)c2ccccc2)C(C)(C)c2cccnc21
InChIInChI=1S/C43H46N5/c1-7-46-37(42(3,4)35-21-15-29-44-40(35)46)27-25-31-23-24-32(26-28-38-43(5,6)36-22-16-30-45-41(36)47(38)8-2)39(31)48(33-17-11-9-12-18-33)34-19-13-10-14-20-34/h9-22,25-30H,7-8,23-24H2,1-6H3/q+1
InChIKeyUGOGHXXMCBRAMN-UHFFFAOYSA-N
MW632.88 g/mol
LogP9.80
Rot. Bonds6

About [(2E,5E)-2,5-bis[(2E)-2-(1-ethyl-3,3-dimethylpyrrolo[2,3-b]pyridin-2-ylidene)ethylidene]cyclopentylidene]-diphenylazanium

[(2E,5E)-2,5-bis[(2E)-2-(1-ethyl-3,3-dimethylpyrrolo[2,3-b]pyridin-2-ylidene)ethylidene]cyclopentylidene]-diphenylazanium (PubChem CID 58965919) has the molecular formula C43H46N5+ and a molecular weight of 632.88 g/mol. Its IUPAC name is [(2E,5E)-2,5-bis[(2E)-2-(1-ethyl-3,3-dimethylpyrrolo[2,3-b]pyridin-2-ylidene)ethylidene]cyclopentylidene]-diphenylazanium.

Molecular Properties

Compound Name[(2E,5E)-2,5-bis[(2E)-2-(1-ethyl-3,3-dimethylpyrrolo[2,3-b]pyridin-2-ylidene)ethylidene]cyclopentylidene]-diphenylazanium
PubChem CID58965919
Molecular FormulaC43H46N5+
Molecular Weight632.88 g/mol
Exact Mass632.37
IUPAC Name[(2E,5E)-2,5-bis[(2E)-2-(1-ethyl-3,3-dimethylpyrrolo[2,3-b]pyridin-2-ylidene)ethylidene]cyclopentylidene]-diphenylazanium
SMILESCCN1/C(=C/C=C2\CC/C(=C\C=C3\N(CC)c4ncccc4C3(C)C)C2=[N+](c2ccccc2)c2ccccc2)C(C)(C)c2cccnc21
InChIInChI=1S/C43H46N5/c1-7-46-37(42(3,4)35-21-15-29-44-40(35)46)27-25-31-23-24-32(26-28-38-43(5,6)36-22-16-30-45-41(36)47(38)8-2)39(31)48(33-17-11-9-12-18-33)34-19-13-10-14-20-34/h9-22,25-30H,7-8,23-24H2,1-6H3/q+1
InChIKeyUGOGHXXMCBRAMN-UHFFFAOYSA-N
XLogP9.80
TPSA35.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.88
LogP ≤ 59.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

[2,5-bis[2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclopentylidene]-diphenylazanium
CID 123737301
[(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,5E)-2,5-bis[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopentylidene]-diphenylazanium
CID 59429078
diphenyl-[(2E,5E)-5-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-2-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopentylidene]azanium
CID 76844547
[(2E)-2,5-bis[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopentylidene]-diphenylazanium
CID 123848681
[2,5-bis[2-[1-(2-acetyloxyethyl)-3,3-dimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium
CID 123769946
[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
diphenyl-[(5E)-2-[2-(1,3,3,5-tetramethylindol-2-ylidene)ethylidene]-5-[(2E)-2-(1,3,3,5-tetramethylindol-2-ylidene)ethylidene]cyclopentylidene]azanium
CID 152774344
[(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
4-[(5E)-2-[2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]-5-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopentylidene]morpholin-4-ium
CID 154008120
diphenyl-[(2E)-2-[(2E)-2-[3,3,5-trimethyl-1-(oxolan-2-ylmethyl)indol-2-ylidene]ethylidene]-5-[2-[3,3,5-trimethyl-1-(oxolan-2-ylmethyl)indol-2-ylidene]ethylidene]cyclopentylidene]azanium
CID 154008344

Frequently Asked Questions

What is the IUPAC name of [(2E,5E)-2,5-bis[(2E)-2-(1-ethyl-3,3-dimethylpyrrolo[2,3-b]pyridin-2-ylidene)ethylidene]cyclopentylidene]-diphenylazanium?
The IUPAC name of [(2E,5E)-2,5-bis[(2E)-2-(1-ethyl-3,3-dimethylpyrrolo[2,3-b]pyridin-2-ylidene)ethylidene]cyclopentylidene]-diphenylazanium (CID 58965919) is [(2E,5E)-2,5-bis[(2E)-2-(1-ethyl-3,3-dimethylpyrrolo[2,3-b]pyridin-2-ylidene)ethylidene]cyclopentylidene]-diphenylazanium.
What is the SMILES notation for [(2E,5E)-2,5-bis[(2E)-2-(1-ethyl-3,3-dimethylpyrrolo[2,3-b]pyridin-2-ylidene)ethylidene]cyclopentylidene]-diphenylazanium?
The canonical SMILES for [(2E,5E)-2,5-bis[(2E)-2-(1-ethyl-3,3-dimethylpyrrolo[2,3-b]pyridin-2-ylidene)ethylidene]cyclopentylidene]-diphenylazanium is CCN1/C(=C/C=C2\CC/C(=C\C=C3\N(CC)c4ncccc4C3(C)C)C2=[N+](c2ccccc2)c2ccccc2)C(C)(C)c2cccnc21.
What is the InChIKey of [(2E,5E)-2,5-bis[(2E)-2-(1-ethyl-3,3-dimethylpyrrolo[2,3-b]pyridin-2-ylidene)ethylidene]cyclopentylidene]-diphenylazanium?
The InChIKey is UGOGHXXMCBRAMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H46N5/c1-7-46-37(42(3,4)35-21-15-29-44-40(35)46)27-25-31-23-24-32(26-28-38-43(5,6)36-22-16-30-45-41(36)47(38)8-2)39(31)48(33-17-11-9-12-18-33)34-19-13-10-14-20-34/h9-22,25-30H,7-8,23-24H2,1-6H3/q+1.
What are the key properties of [(2E,5E)-2,5-bis[(2E)-2-(1-ethyl-3,3-dimethylpyrrolo[2,3-b]pyridin-2-ylidene)ethylidene]cyclopentylidene]-diphenylazanium?
[(2E,5E)-2,5-bis[(2E)-2-(1-ethyl-3,3-dimethylpyrrolo[2,3-b]pyridin-2-ylidene)ethylidene]cyclopentylidene]-diphenylazanium has a molecular weight of 632.88 g/mol, XLogP of 9.80, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,5E)-2,5-bis[(2E)-2-(1-ethyl-3,3-dimethylpyrrolo[2,3-b]pyridin-2-ylidene)ethylidene]cyclopentylidene]-diphenylazanium is sourced from PubChem (CID 58965919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).