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

C59H60N3O2+ — CID 58836348

IUPAC[(2E,5E)-2,5-bis[2-[1-[2-(4-methoxyphenyl)ethyl]-3,3-dimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium
SMILESCOc1ccc(CCN2C(=C/C=C3\CC/C(=C\C=C4N(CCc5ccc(OC)cc5)c5ccccc5C4(C)C)C3=[N+](c3ccccc3)c3ccccc3)C(C)(C)c3ccccc32)cc1
InChIInChI=1S/C59H60N3O2/c1-58(2)51-21-13-15-23-53(51)60(41-39-43-25-33-49(63-5)34-26-43)55(58)37-31-45-29-30-46(57(45)62(47-17-9-7-10-18-47)48-19-11-8-12-20-48)32-38-56-59(3,4)52-22-14-16-24-54(52)61(56)42-40-44-27-35-50(64-6)36-28-44/h7-28,31-38H,29-30,39-42H2,1-6H3/q+1
InChIKeyXGXSSHNTNRFAHY-UHFFFAOYSA-N
MW843.15 g/mol
LogP13.47
Rot. Bonds12

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

[(2E,5E)-2,5-bis[2-[1-[2-(4-methoxyphenyl)ethyl]-3,3-dimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium (PubChem CID 58836348) has the molecular formula C59H60N3O2+ and a molecular weight of 843.15 g/mol. Its IUPAC name is [(2E,5E)-2,5-bis[2-[1-[2-(4-methoxyphenyl)ethyl]-3,3-dimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium.

Molecular Properties

Compound Name[(2E,5E)-2,5-bis[2-[1-[2-(4-methoxyphenyl)ethyl]-3,3-dimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium
PubChem CID58836348
Molecular FormulaC59H60N3O2+
Molecular Weight843.15 g/mol
Exact Mass842.47
IUPAC Name[(2E,5E)-2,5-bis[2-[1-[2-(4-methoxyphenyl)ethyl]-3,3-dimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium
SMILESCOc1ccc(CCN2C(=C/C=C3\CC/C(=C\C=C4N(CCc5ccc(OC)cc5)c5ccccc5C4(C)C)C3=[N+](c3ccccc3)c3ccccc3)C(C)(C)c3ccccc32)cc1
InChIInChI=1S/C59H60N3O2/c1-58(2)51-21-13-15-23-53(51)60(41-39-43-25-33-49(63-5)34-26-43)55(58)37-31-45-29-30-46(57(45)62(47-17-9-7-10-18-47)48-19-11-8-12-20-48)32-38-56-59(3,4)52-22-14-16-24-54(52)61(56)42-40-44-27-35-50(64-6)36-28-44/h7-28,31-38H,29-30,39-42H2,1-6H3/q+1
InChIKeyXGXSSHNTNRFAHY-UHFFFAOYSA-N
XLogP13.47
TPSA27.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.15
LogP ≤ 513.47
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[2-[1-[2-(4-methoxyphenyl)ethyl]-3,3-dimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium?
The IUPAC name of [(2E,5E)-2,5-bis[2-[1-[2-(4-methoxyphenyl)ethyl]-3,3-dimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium (CID 58836348) is [(2E,5E)-2,5-bis[2-[1-[2-(4-methoxyphenyl)ethyl]-3,3-dimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium.
What is the SMILES notation for [(2E,5E)-2,5-bis[2-[1-[2-(4-methoxyphenyl)ethyl]-3,3-dimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium?
The canonical SMILES for [(2E,5E)-2,5-bis[2-[1-[2-(4-methoxyphenyl)ethyl]-3,3-dimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium is COc1ccc(CCN2C(=C/C=C3\CC/C(=C\C=C4N(CCc5ccc(OC)cc5)c5ccccc5C4(C)C)C3=[N+](c3ccccc3)c3ccccc3)C(C)(C)c3ccccc32)cc1.
What is the InChIKey of [(2E,5E)-2,5-bis[2-[1-[2-(4-methoxyphenyl)ethyl]-3,3-dimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium?
The InChIKey is XGXSSHNTNRFAHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H60N3O2/c1-58(2)51-21-13-15-23-53(51)60(41-39-43-25-33-49(63-5)34-26-43)55(58)37-31-45-29-30-46(57(45)62(47-17-9-7-10-18-47)48-19-11-8-12-20-48)32-38-56-59(3,4)52-22-14-16-24-54(52)61(56)42-40-44-27-35-50(64-6)36-28-44/h7-28,31-38H,29-30,39-42H2,1-6H3/q+1.
What are the key properties of [(2E,5E)-2,5-bis[2-[1-[2-(4-methoxyphenyl)ethyl]-3,3-dimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium?
[(2E,5E)-2,5-bis[2-[1-[2-(4-methoxyphenyl)ethyl]-3,3-dimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium has a molecular weight of 843.15 g/mol, XLogP of 13.47, 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[2-[1-[2-(4-methoxyphenyl)ethyl]-3,3-dimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium is sourced from PubChem (CID 58836348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).