[2,5-bis[2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclopentylidene]-diphenylazanium

C47H52N3+ — CID 123737301

IUPAC[2,5-bis[2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclopentylidene]-diphenylazanium
SMILESCCCN1C(=CC=C2CCC(=CC=C3N(CCC)c4ccccc4C3(C)C)C2=[N+](c2ccccc2)c2ccccc2)C(C)(C)c2ccccc21
InChIInChI=1S/C47H52N3/c1-7-33-48-41-25-17-15-23-39(41)46(3,4)43(48)31-29-35-27-28-36(45(35)50(37-19-11-9-12-20-37)38-21-13-10-14-22-38)30-32-44-47(5,6)40-24-16-18-26-42(40)49(44)34-8-2/h9-26,29-32H,7-8,27-28,33-34H2,1-6H3/q+1
InChIKeyUKMSNVJMSSSNJK-UHFFFAOYSA-N
MW658.95 g/mol
LogP11.79
Rot. Bonds8

About [2,5-bis[2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclopentylidene]-diphenylazanium

[2,5-bis[2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclopentylidene]-diphenylazanium (PubChem CID 123737301) has the molecular formula C47H52N3+ and a molecular weight of 658.95 g/mol. Its IUPAC name is [2,5-bis[2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclopentylidene]-diphenylazanium.

Molecular Properties

Compound Name[2,5-bis[2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclopentylidene]-diphenylazanium
PubChem CID123737301
Molecular FormulaC47H52N3+
Molecular Weight658.95 g/mol
Exact Mass658.42
IUPAC Name[2,5-bis[2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclopentylidene]-diphenylazanium
SMILESCCCN1C(=CC=C2CCC(=CC=C3N(CCC)c4ccccc4C3(C)C)C2=[N+](c2ccccc2)c2ccccc2)C(C)(C)c2ccccc21
InChIInChI=1S/C47H52N3/c1-7-33-48-41-25-17-15-23-39(41)46(3,4)43(48)31-29-35-27-28-36(45(35)50(37-19-11-9-12-20-37)38-21-13-10-14-22-38)30-32-44-47(5,6)40-24-16-18-26-42(40)49(44)34-8-2/h9-26,29-32H,7-8,27-28,33-34H2,1-6H3/q+1
InChIKeyUKMSNVJMSSSNJK-UHFFFAOYSA-N
XLogP11.79
TPSA9.49 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.95
LogP ≤ 511.79
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'}

Analyze [2,5-bis[2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclopentylidene]-diphenylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(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
[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-(2-phenylethyl)indol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium
CID 76649467
[(2E)-2-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]-6-[2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexylidene]-(2-hydroxyethyl)-methylazanium
CID 158701698
[(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-ethyl-3,3-dimethylpyrrolo[2,3-b]pyridin-2-ylidene)ethylidene]cyclopentylidene]-diphenylazanium
CID 58965919
[2,5-bis[2-(3,3,5-trimethyl-1-prop-2-enylindol-2-ylidene)ethylidene]cyclopentylidene]-diphenylazanium
CID 76688087
[(6E)-2-[2-[1-(2-methoxyethyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]-6-[(2E)-2-[1-(2-methoxyethyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclohexylidene]-diphenylazanium
CID 173485395
[(2E,5E)-2,5-bis[(2E)-2-[1-(3-methoxy-3-oxopropyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium
CID 58996005
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
[(5E)-2-[2-(5-iodo-3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]-5-[(2E)-2-[5-iodo-3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium
CID 123616462

Frequently Asked Questions

What is the IUPAC name of [2,5-bis[2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclopentylidene]-diphenylazanium?
The IUPAC name of [2,5-bis[2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclopentylidene]-diphenylazanium (CID 123737301) is [2,5-bis[2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclopentylidene]-diphenylazanium.
What is the SMILES notation for [2,5-bis[2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclopentylidene]-diphenylazanium?
The canonical SMILES for [2,5-bis[2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclopentylidene]-diphenylazanium is CCCN1C(=CC=C2CCC(=CC=C3N(CCC)c4ccccc4C3(C)C)C2=[N+](c2ccccc2)c2ccccc2)C(C)(C)c2ccccc21.
What is the InChIKey of [2,5-bis[2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclopentylidene]-diphenylazanium?
The InChIKey is UKMSNVJMSSSNJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H52N3/c1-7-33-48-41-25-17-15-23-39(41)46(3,4)43(48)31-29-35-27-28-36(45(35)50(37-19-11-9-12-20-37)38-21-13-10-14-22-38)30-32-44-47(5,6)40-24-16-18-26-42(40)49(44)34-8-2/h9-26,29-32H,7-8,27-28,33-34H2,1-6H3/q+1.
What are the key properties of [2,5-bis[2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclopentylidene]-diphenylazanium?
[2,5-bis[2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclopentylidene]-diphenylazanium has a molecular weight of 658.95 g/mol, XLogP of 11.79, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5-bis[2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclopentylidene]-diphenylazanium is sourced from PubChem (CID 123737301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).