[(2E,5E)-2,5-bis[(2E)-2-[1-[2-(4-methoxyphenyl)ethyl]-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium

C61H64N3O2+ — CID 58965899

IUPAC[(2E,5E)-2,5-bis[(2E)-2-[1-[2-(4-methoxyphenyl)ethyl]-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium
SMILESCOc1ccc(CCN2/C(=C/C=C3\CC/C(=C\C=C4\N(CCc5ccc(OC)cc5)c5ccc(C)cc5C4(C)C)C3=[N+](c3ccccc3)c3ccccc3)C(C)(C)c3cc(C)ccc32)cc1
InChIInChI=1S/C61H64N3O2/c1-43-19-33-55-53(41-43)60(3,4)57(62(55)39-37-45-21-29-51(65-7)30-22-45)35-27-47-25-26-48(59(47)64(49-15-11-9-12-16-49)50-17-13-10-14-18-50)28-36-58-61(5,6)54-42-44(2)20-34-56(54)63(58)40-38-46-23-31-52(66-8)32-24-46/h9-24,27-36,41-42H,25-26,37-40H2,1-8H3/q+1
InChIKeyLJTDJQFAMABJNN-UHFFFAOYSA-N
MW871.20 g/mol
LogP14.09
Rot. Bonds12

About [(2E,5E)-2,5-bis[(2E)-2-[1-[2-(4-methoxyphenyl)ethyl]-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium

[(2E,5E)-2,5-bis[(2E)-2-[1-[2-(4-methoxyphenyl)ethyl]-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium (PubChem CID 58965899) has the molecular formula C61H64N3O2+ and a molecular weight of 871.20 g/mol. Its IUPAC name is [(2E,5E)-2,5-bis[(2E)-2-[1-[2-(4-methoxyphenyl)ethyl]-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium.

Molecular Properties

Compound Name[(2E,5E)-2,5-bis[(2E)-2-[1-[2-(4-methoxyphenyl)ethyl]-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium
PubChem CID58965899
Molecular FormulaC61H64N3O2+
Molecular Weight871.20 g/mol
Exact Mass870.50
IUPAC Name[(2E,5E)-2,5-bis[(2E)-2-[1-[2-(4-methoxyphenyl)ethyl]-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium
SMILESCOc1ccc(CCN2/C(=C/C=C3\CC/C(=C\C=C4\N(CCc5ccc(OC)cc5)c5ccc(C)cc5C4(C)C)C3=[N+](c3ccccc3)c3ccccc3)C(C)(C)c3cc(C)ccc32)cc1
InChIInChI=1S/C61H64N3O2/c1-43-19-33-55-53(41-43)60(3,4)57(62(55)39-37-45-21-29-51(65-7)30-22-45)35-27-47-25-26-48(59(47)64(49-15-11-9-12-16-49)50-17-13-10-14-18-50)28-36-58-61(5,6)54-42-44(2)20-34-56(54)63(58)40-38-46-23-31-52(66-8)32-24-46/h9-24,27-36,41-42H,25-26,37-40H2,1-8H3/q+1
InChIKeyLJTDJQFAMABJNN-UHFFFAOYSA-N
XLogP14.09
TPSA27.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500871.20
LogP ≤ 514.09
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-[2-(4-methoxyphenyl)ethyl]-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium?
The IUPAC name of [(2E,5E)-2,5-bis[(2E)-2-[1-[2-(4-methoxyphenyl)ethyl]-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium (CID 58965899) is [(2E,5E)-2,5-bis[(2E)-2-[1-[2-(4-methoxyphenyl)ethyl]-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium.
What is the SMILES notation for [(2E,5E)-2,5-bis[(2E)-2-[1-[2-(4-methoxyphenyl)ethyl]-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium?
The canonical SMILES for [(2E,5E)-2,5-bis[(2E)-2-[1-[2-(4-methoxyphenyl)ethyl]-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium is COc1ccc(CCN2/C(=C/C=C3\CC/C(=C\C=C4\N(CCc5ccc(OC)cc5)c5ccc(C)cc5C4(C)C)C3=[N+](c3ccccc3)c3ccccc3)C(C)(C)c3cc(C)ccc32)cc1.
What is the InChIKey of [(2E,5E)-2,5-bis[(2E)-2-[1-[2-(4-methoxyphenyl)ethyl]-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium?
The InChIKey is LJTDJQFAMABJNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H64N3O2/c1-43-19-33-55-53(41-43)60(3,4)57(62(55)39-37-45-21-29-51(65-7)30-22-45)35-27-47-25-26-48(59(47)64(49-15-11-9-12-16-49)50-17-13-10-14-18-50)28-36-58-61(5,6)54-42-44(2)20-34-56(54)63(58)40-38-46-23-31-52(66-8)32-24-46/h9-24,27-36,41-42H,25-26,37-40H2,1-8H3/q+1.
What are the key properties of [(2E,5E)-2,5-bis[(2E)-2-[1-[2-(4-methoxyphenyl)ethyl]-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium?
[(2E,5E)-2,5-bis[(2E)-2-[1-[2-(4-methoxyphenyl)ethyl]-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium has a molecular weight of 871.20 g/mol, XLogP of 14.09, 12 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-[2-(4-methoxyphenyl)ethyl]-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium is sourced from PubChem (CID 58965899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).