[(2E,5E)-2,5-bis[(2E)-2-(1-ethyl-5-methoxy-3,3-dimethylindol-2-ylidene)ethylidene]cyclopent-3-en-1-ylidene]-diphenylazanium

C47H50N3O2+ — CID 58965910

IUPAC[(2E,5E)-2,5-bis[(2E)-2-(1-ethyl-5-methoxy-3,3-dimethylindol-2-ylidene)ethylidene]cyclopent-3-en-1-ylidene]-diphenylazanium
SMILESCCN1/C(=C/C=C2\C=C/C(=C\C=C3\N(CC)c4ccc(OC)cc4C3(C)C)C2=[N+](c2ccccc2)c2ccccc2)C(C)(C)c2cc(OC)ccc21
InChIInChI=1S/C47H50N3O2/c1-9-48-41-27-25-37(51-7)31-39(41)46(3,4)43(48)29-23-33-21-22-34(45(33)50(35-17-13-11-14-18-35)36-19-15-12-16-20-36)24-30-44-47(5,6)40-32-38(52-8)26-28-42(40)49(44)10-2/h11-32H,9-10H2,1-8H3/q+1
InChIKeyDMHPBGVTLFLKFY-UHFFFAOYSA-N
MW688.94 g/mol
LogP10.81
Rot. Bonds8

About [(2E,5E)-2,5-bis[(2E)-2-(1-ethyl-5-methoxy-3,3-dimethylindol-2-ylidene)ethylidene]cyclopent-3-en-1-ylidene]-diphenylazanium

[(2E,5E)-2,5-bis[(2E)-2-(1-ethyl-5-methoxy-3,3-dimethylindol-2-ylidene)ethylidene]cyclopent-3-en-1-ylidene]-diphenylazanium (PubChem CID 58965910) has the molecular formula C47H50N3O2+ and a molecular weight of 688.94 g/mol. Its IUPAC name is [(2E,5E)-2,5-bis[(2E)-2-(1-ethyl-5-methoxy-3,3-dimethylindol-2-ylidene)ethylidene]cyclopent-3-en-1-ylidene]-diphenylazanium.

Molecular Properties

Compound Name[(2E,5E)-2,5-bis[(2E)-2-(1-ethyl-5-methoxy-3,3-dimethylindol-2-ylidene)ethylidene]cyclopent-3-en-1-ylidene]-diphenylazanium
PubChem CID58965910
Molecular FormulaC47H50N3O2+
Molecular Weight688.94 g/mol
Exact Mass688.39
IUPAC Name[(2E,5E)-2,5-bis[(2E)-2-(1-ethyl-5-methoxy-3,3-dimethylindol-2-ylidene)ethylidene]cyclopent-3-en-1-ylidene]-diphenylazanium
SMILESCCN1/C(=C/C=C2\C=C/C(=C\C=C3\N(CC)c4ccc(OC)cc4C3(C)C)C2=[N+](c2ccccc2)c2ccccc2)C(C)(C)c2cc(OC)ccc21
InChIInChI=1S/C47H50N3O2/c1-9-48-41-27-25-37(51-7)31-39(41)46(3,4)43(48)29-23-33-21-22-34(45(33)50(35-17-13-11-14-18-35)36-19-15-12-16-20-36)24-30-44-47(5,6)40-32-38(52-8)26-28-42(40)49(44)10-2/h11-32H,9-10H2,1-8H3/q+1
InChIKeyDMHPBGVTLFLKFY-UHFFFAOYSA-N
XLogP10.81
TPSA27.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.94
LogP ≤ 510.81
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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Frequently Asked Questions

What is the IUPAC name of [(2E,5E)-2,5-bis[(2E)-2-(1-ethyl-5-methoxy-3,3-dimethylindol-2-ylidene)ethylidene]cyclopent-3-en-1-ylidene]-diphenylazanium?
The IUPAC name of [(2E,5E)-2,5-bis[(2E)-2-(1-ethyl-5-methoxy-3,3-dimethylindol-2-ylidene)ethylidene]cyclopent-3-en-1-ylidene]-diphenylazanium (CID 58965910) is [(2E,5E)-2,5-bis[(2E)-2-(1-ethyl-5-methoxy-3,3-dimethylindol-2-ylidene)ethylidene]cyclopent-3-en-1-ylidene]-diphenylazanium.
What is the SMILES notation for [(2E,5E)-2,5-bis[(2E)-2-(1-ethyl-5-methoxy-3,3-dimethylindol-2-ylidene)ethylidene]cyclopent-3-en-1-ylidene]-diphenylazanium?
The canonical SMILES for [(2E,5E)-2,5-bis[(2E)-2-(1-ethyl-5-methoxy-3,3-dimethylindol-2-ylidene)ethylidene]cyclopent-3-en-1-ylidene]-diphenylazanium is CCN1/C(=C/C=C2\C=C/C(=C\C=C3\N(CC)c4ccc(OC)cc4C3(C)C)C2=[N+](c2ccccc2)c2ccccc2)C(C)(C)c2cc(OC)ccc21.
What is the InChIKey of [(2E,5E)-2,5-bis[(2E)-2-(1-ethyl-5-methoxy-3,3-dimethylindol-2-ylidene)ethylidene]cyclopent-3-en-1-ylidene]-diphenylazanium?
The InChIKey is DMHPBGVTLFLKFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H50N3O2/c1-9-48-41-27-25-37(51-7)31-39(41)46(3,4)43(48)29-23-33-21-22-34(45(33)50(35-17-13-11-14-18-35)36-19-15-12-16-20-36)24-30-44-47(5,6)40-32-38(52-8)26-28-42(40)49(44)10-2/h11-32H,9-10H2,1-8H3/q+1.
What are the key properties of [(2E,5E)-2,5-bis[(2E)-2-(1-ethyl-5-methoxy-3,3-dimethylindol-2-ylidene)ethylidene]cyclopent-3-en-1-ylidene]-diphenylazanium?
[(2E,5E)-2,5-bis[(2E)-2-(1-ethyl-5-methoxy-3,3-dimethylindol-2-ylidene)ethylidene]cyclopent-3-en-1-ylidene]-diphenylazanium has a molecular weight of 688.94 g/mol, XLogP of 10.81, 8 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-5-methoxy-3,3-dimethylindol-2-ylidene)ethylidene]cyclopent-3-en-1-ylidene]-diphenylazanium is sourced from PubChem (CID 58965910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).