[2,5-bis[2-[3,3,5-trimethyl-1-(2-phenylethyl)indol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium

C59H60N3+ — CID 76649467

IUPAC[2,5-bis[2-[3,3,5-trimethyl-1-(2-phenylethyl)indol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium
SMILESCc1ccc2c(c1)C(C)(C)C(=CC=C1CCC(=CC=C3N(CCc4ccccc4)c4ccc(C)cc4C3(C)C)C1=[N+](c1ccccc1)c1ccccc1)N2CCc1ccccc1
InChIInChI=1S/C59H60N3/c1-43-27-33-53-51(41-43)58(3,4)55(60(53)39-37-45-19-11-7-12-20-45)35-31-47-29-30-48(57(47)62(49-23-15-9-16-24-49)50-25-17-10-18-26-50)32-36-56-59(5,6)52-42-44(2)28-34-54(52)61(56)40-38-46-21-13-8-14-22-46/h7-28,31-36,41-42H,29-30,37-40H2,1-6H3/q+1
InChIKeyWXFLIAMULORATH-UHFFFAOYSA-N
MW811.15 g/mol
LogP14.07
Rot. Bonds10

About [2,5-bis[2-[3,3,5-trimethyl-1-(2-phenylethyl)indol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium

[2,5-bis[2-[3,3,5-trimethyl-1-(2-phenylethyl)indol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium (PubChem CID 76649467) has the molecular formula C59H60N3+ and a molecular weight of 811.15 g/mol. Its IUPAC name is [2,5-bis[2-[3,3,5-trimethyl-1-(2-phenylethyl)indol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium.

Molecular Properties

Compound Name[2,5-bis[2-[3,3,5-trimethyl-1-(2-phenylethyl)indol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium
PubChem CID76649467
Molecular FormulaC59H60N3+
Molecular Weight811.15 g/mol
Exact Mass810.48
IUPAC Name[2,5-bis[2-[3,3,5-trimethyl-1-(2-phenylethyl)indol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium
SMILESCc1ccc2c(c1)C(C)(C)C(=CC=C1CCC(=CC=C3N(CCc4ccccc4)c4ccc(C)cc4C3(C)C)C1=[N+](c1ccccc1)c1ccccc1)N2CCc1ccccc1
InChIInChI=1S/C59H60N3/c1-43-27-33-53-51(41-43)58(3,4)55(60(53)39-37-45-19-11-7-12-20-45)35-31-47-29-30-48(57(47)62(49-23-15-9-16-24-49)50-25-17-10-18-26-50)32-36-56-59(5,6)52-42-44(2)28-34-54(52)61(56)40-38-46-21-13-8-14-22-46/h7-28,31-36,41-42H,29-30,37-40H2,1-6H3/q+1
InChIKeyWXFLIAMULORATH-UHFFFAOYSA-N
XLogP14.07
TPSA9.49 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.15
LogP ≤ 514.07
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'}

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Related Compounds

[2,5-bis[2-(3,3,5-trimethyl-1-prop-2-enylindol-2-ylidene)ethylidene]cyclopentylidene]-diphenylazanium
CID 76688087
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
[(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
[(2E,5E)-2,5-bis[(2E)-2-[1-(4-methoxy-4-oxobutyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium
CID 58830864
[(5E)-2-[2-[1-(4-methoxy-4-oxobutyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]-5-[(2E)-2-[1-(4-methoxy-4-oxobutyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium
CID 154008345
[2,5-bis[2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclopentylidene]-diphenylazanium
CID 123737301
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
diphenyl-[(2E)-2-[(2E)-2-[3,3,5-trimethyl-1-[4-(2-methylprop-2-enoyloxy)butyl]indol-2-ylidene]ethylidene]-5-[2-[3,3,5-trimethyl-1-[4-(2-methylprop-2-enoyloxy)butyl]indol-2-ylidene]ethylidene]cyclopentylidene]azanium
CID 159887419
[(2E,5E)-2-[(2E)-2-(5-chloro-1,3,3-trimethylindol-2-ylidene)ethylidene]-5-[(2E)-2-(1,3,3,5-tetramethylindol-2-ylidene)ethylidene]cyclopentylidene]-diphenylazanium
CID 89449444
[(2E,5E)-2,5-bis[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopentylidene]-diphenylazanium
CID 59429078
[(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

Frequently Asked Questions

What is the IUPAC name of [2,5-bis[2-[3,3,5-trimethyl-1-(2-phenylethyl)indol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium?
The IUPAC name of [2,5-bis[2-[3,3,5-trimethyl-1-(2-phenylethyl)indol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium (CID 76649467) is [2,5-bis[2-[3,3,5-trimethyl-1-(2-phenylethyl)indol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium.
What is the SMILES notation for [2,5-bis[2-[3,3,5-trimethyl-1-(2-phenylethyl)indol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium?
The canonical SMILES for [2,5-bis[2-[3,3,5-trimethyl-1-(2-phenylethyl)indol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium is Cc1ccc2c(c1)C(C)(C)C(=CC=C1CCC(=CC=C3N(CCc4ccccc4)c4ccc(C)cc4C3(C)C)C1=[N+](c1ccccc1)c1ccccc1)N2CCc1ccccc1.
What is the InChIKey of [2,5-bis[2-[3,3,5-trimethyl-1-(2-phenylethyl)indol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium?
The InChIKey is WXFLIAMULORATH-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H60N3/c1-43-27-33-53-51(41-43)58(3,4)55(60(53)39-37-45-19-11-7-12-20-45)35-31-47-29-30-48(57(47)62(49-23-15-9-16-24-49)50-25-17-10-18-26-50)32-36-56-59(5,6)52-42-44(2)28-34-54(52)61(56)40-38-46-21-13-8-14-22-46/h7-28,31-36,41-42H,29-30,37-40H2,1-6H3/q+1.
What are the key properties of [2,5-bis[2-[3,3,5-trimethyl-1-(2-phenylethyl)indol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium?
[2,5-bis[2-[3,3,5-trimethyl-1-(2-phenylethyl)indol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium has a molecular weight of 811.15 g/mol, XLogP of 14.07, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5-bis[2-[3,3,5-trimethyl-1-(2-phenylethyl)indol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium is sourced from PubChem (CID 76649467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).