bis(4-methylphenyl)-[(2E,5E)-2-[(2E)-2-(1,3,3,5-tetramethylindol-2-ylidene)ethylidene]-5-[(2Z)-2-(1,3,3-trimethyl-5-sulfoindol-2-ylidene)ethylidene]cyclopentylidene]azanium

C46H50N3O3S+ — CID 59951545

IUPACbis(4-methylphenyl)-[(2E,5E)-2-[(2E)-2-(1,3,3,5-tetramethylindol-2-ylidene)ethylidene]-5-[(2Z)-2-(1,3,3-trimethyl-5-sulfoindol-2-ylidene)ethylidene]cyclopentylidene]azanium
SMILESCc1ccc([N+](=C2/C(=C/C=C3\N(C)c4ccc(S(=O)(=O)O)cc4C3(C)C)CC/C2=C\C=C2\N(C)c3ccc(C)cc3C2(C)C)c2ccc(C)cc2)cc1
InChIInChI=1S/C46H49N3O3S/c1-30-10-19-35(20-11-30)49(36-21-12-31(2)13-22-36)44-33(17-26-42-45(4,5)38-28-32(3)14-24-40(38)47(42)8)15-16-34(44)18-27-43-46(6,7)39-29-37(53(50,51)52)23-25-41(39)48(43)9/h10-14,17-29H,15-16H2,1-9H3/p+1
InChIKeyUCSDSSRFOHFKLU-UHFFFAOYSA-O
MW724.99 g/mol
LogP10.40
Rot. Bonds5

About bis(4-methylphenyl)-[(2E,5E)-2-[(2E)-2-(1,3,3,5-tetramethylindol-2-ylidene)ethylidene]-5-[(2Z)-2-(1,3,3-trimethyl-5-sulfoindol-2-ylidene)ethylidene]cyclopentylidene]azanium

bis(4-methylphenyl)-[(2E,5E)-2-[(2E)-2-(1,3,3,5-tetramethylindol-2-ylidene)ethylidene]-5-[(2Z)-2-(1,3,3-trimethyl-5-sulfoindol-2-ylidene)ethylidene]cyclopentylidene]azanium (PubChem CID 59951545) has the molecular formula C46H50N3O3S+ and a molecular weight of 724.99 g/mol. Its IUPAC name is bis(4-methylphenyl)-[(2E,5E)-2-[(2E)-2-(1,3,3,5-tetramethylindol-2-ylidene)ethylidene]-5-[(2Z)-2-(1,3,3-trimethyl-5-sulfoindol-2-ylidene)ethylidene]cyclopentylidene]azanium.

Molecular Properties

Compound Namebis(4-methylphenyl)-[(2E,5E)-2-[(2E)-2-(1,3,3,5-tetramethylindol-2-ylidene)ethylidene]-5-[(2Z)-2-(1,3,3-trimethyl-5-sulfoindol-2-ylidene)ethylidene]cyclopentylidene]azanium
PubChem CID59951545
Molecular FormulaC46H50N3O3S+
Molecular Weight724.99 g/mol
Exact Mass724.36
IUPAC Namebis(4-methylphenyl)-[(2E,5E)-2-[(2E)-2-(1,3,3,5-tetramethylindol-2-ylidene)ethylidene]-5-[(2Z)-2-(1,3,3-trimethyl-5-sulfoindol-2-ylidene)ethylidene]cyclopentylidene]azanium
SMILESCc1ccc([N+](=C2/C(=C/C=C3\N(C)c4ccc(S(=O)(=O)O)cc4C3(C)C)CC/C2=C\C=C2\N(C)c3ccc(C)cc3C2(C)C)c2ccc(C)cc2)cc1
InChIInChI=1S/C46H49N3O3S/c1-30-10-19-35(20-11-30)49(36-21-12-31(2)13-22-36)44-33(17-26-42-45(4,5)38-28-32(3)14-24-40(38)47(42)8)15-16-34(44)18-27-43-46(6,7)39-29-37(53(50,51)52)23-25-41(39)48(43)9/h10-14,17-29H,15-16H2,1-9H3/p+1
InChIKeyUCSDSSRFOHFKLU-UHFFFAOYSA-O
XLogP10.40
TPSA63.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.99
LogP ≤ 510.40
H-Bond Donors ≤ 51
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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

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
[(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
1,3,3-trimethyl-2-prop-2-enylideneindole-5-sulfonic acid
CID 123627481
(2E)-3,3-dimethyl-2-[(2E)-2-[2-piperidin-1-ium-1-ylidene-3-[2-(3,3,5-trimethyl-1-propan-2-ylindol-2-ylidene)ethylidene]cyclopentylidene]ethylidene]-1-propan-2-ylindole-5-sulfonic acid
CID 157057537
(2E)-1-cyclohexyl-2-[(2E)-2-[3-[2-(1-cyclohexyl-3,3,5-trimethylindol-2-ylidene)ethylidene]-2-morpholin-4-ium-4-ylidenecyclopentylidene]ethylidene]-3,3-dimethylindole-5-sulfonic acid
CID 157490343
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
bis(4-bromophenyl)-[(2E)-2-[(2E)-2-(5-chloro-1,3,3-trimethylindol-2-ylidene)ethylidene]-5-[2-(5-chloro-1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopentylidene]azanium
CID 162181155
[(2E,5E)-2,5-bis[(2E)-2-[1-(3-methoxy-3-oxopropyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium
CID 58996005
(2E)-2-[(2E)-2-[2-[4-[2-(2,5-dioxopyrrol-1-yl)ethyl]piperazin-1-ium-1-ylidene]-3-[2-[3,3,5-trimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclopentylidene]ethylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid
CID 91189337
[(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-[3,3,5-trimethyl-1-(2-phenylethyl)indol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium
CID 76649467

Frequently Asked Questions

What is the IUPAC name of bis(4-methylphenyl)-[(2E,5E)-2-[(2E)-2-(1,3,3,5-tetramethylindol-2-ylidene)ethylidene]-5-[(2Z)-2-(1,3,3-trimethyl-5-sulfoindol-2-ylidene)ethylidene]cyclopentylidene]azanium?
The IUPAC name of bis(4-methylphenyl)-[(2E,5E)-2-[(2E)-2-(1,3,3,5-tetramethylindol-2-ylidene)ethylidene]-5-[(2Z)-2-(1,3,3-trimethyl-5-sulfoindol-2-ylidene)ethylidene]cyclopentylidene]azanium (CID 59951545) is bis(4-methylphenyl)-[(2E,5E)-2-[(2E)-2-(1,3,3,5-tetramethylindol-2-ylidene)ethylidene]-5-[(2Z)-2-(1,3,3-trimethyl-5-sulfoindol-2-ylidene)ethylidene]cyclopentylidene]azanium.
What is the SMILES notation for bis(4-methylphenyl)-[(2E,5E)-2-[(2E)-2-(1,3,3,5-tetramethylindol-2-ylidene)ethylidene]-5-[(2Z)-2-(1,3,3-trimethyl-5-sulfoindol-2-ylidene)ethylidene]cyclopentylidene]azanium?
The canonical SMILES for bis(4-methylphenyl)-[(2E,5E)-2-[(2E)-2-(1,3,3,5-tetramethylindol-2-ylidene)ethylidene]-5-[(2Z)-2-(1,3,3-trimethyl-5-sulfoindol-2-ylidene)ethylidene]cyclopentylidene]azanium is Cc1ccc([N+](=C2/C(=C/C=C3\N(C)c4ccc(S(=O)(=O)O)cc4C3(C)C)CC/C2=C\C=C2\N(C)c3ccc(C)cc3C2(C)C)c2ccc(C)cc2)cc1.
What is the InChIKey of bis(4-methylphenyl)-[(2E,5E)-2-[(2E)-2-(1,3,3,5-tetramethylindol-2-ylidene)ethylidene]-5-[(2Z)-2-(1,3,3-trimethyl-5-sulfoindol-2-ylidene)ethylidene]cyclopentylidene]azanium?
The InChIKey is UCSDSSRFOHFKLU-UHFFFAOYSA-O. The full InChI is InChI=1S/C46H49N3O3S/c1-30-10-19-35(20-11-30)49(36-21-12-31(2)13-22-36)44-33(17-26-42-45(4,5)38-28-32(3)14-24-40(38)47(42)8)15-16-34(44)18-27-43-46(6,7)39-29-37(53(50,51)52)23-25-41(39)48(43)9/h10-14,17-29H,15-16H2,1-9H3/p+1.
What are the key properties of bis(4-methylphenyl)-[(2E,5E)-2-[(2E)-2-(1,3,3,5-tetramethylindol-2-ylidene)ethylidene]-5-[(2Z)-2-(1,3,3-trimethyl-5-sulfoindol-2-ylidene)ethylidene]cyclopentylidene]azanium?
bis(4-methylphenyl)-[(2E,5E)-2-[(2E)-2-(1,3,3,5-tetramethylindol-2-ylidene)ethylidene]-5-[(2Z)-2-(1,3,3-trimethyl-5-sulfoindol-2-ylidene)ethylidene]cyclopentylidene]azanium has a molecular weight of 724.99 g/mol, XLogP of 10.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-methylphenyl)-[(2E,5E)-2-[(2E)-2-(1,3,3,5-tetramethylindol-2-ylidene)ethylidene]-5-[(2Z)-2-(1,3,3-trimethyl-5-sulfoindol-2-ylidene)ethylidene]cyclopentylidene]azanium is sourced from PubChem (CID 59951545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).