3-[2-[2-[4-[5-[4-[2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]phenyl]-1,1-dimethyl-3,4-diphenylsilol-2-yl]phenyl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid

C60H62N2O6S2Si+2 — CID 123967405

IUPAC3-[2-[2-[4-[5-[4-[2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]phenyl]-1,1-dimethyl-3,4-diphenylsilol-2-yl]phenyl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid
SMILESCC1(C)C(C=Cc2ccc(C3=C(c4ccccc4)C(c4ccccc4)=C(c4ccc(C=CC5=[N+](CCCS(=O)(=O)O)c6ccccc6C5(C)C)cc4)[Si]3(C)C)cc2)=[N+](CCCS(=O)(=O)O)c2ccccc21
InChIInChI=1S/C60H60N2O6S2Si/c1-59(2)49-23-13-15-25-51(49)61(39-17-41-69(63,64)65)53(59)37-31-43-27-33-47(34-28-43)57-55(45-19-9-7-10-20-45)56(46-21-11-8-12-22-46)58(71(57,5)6)48-35-29-44(30-36-48)32-38-54-60(3,4)50-24-14-16-26-52(50)62(54)40-18-42-70(66,67)68/h7-16,19-38H,17-18,39-42H2,1-6H3/p+2
InChIKeyQZOUHRXUJIVEQM-UHFFFAOYSA-P
MW999.38 g/mol
LogP12.74
Rot. Bonds16

About 3-[2-[2-[4-[5-[4-[2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]phenyl]-1,1-dimethyl-3,4-diphenylsilol-2-yl]phenyl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid

3-[2-[2-[4-[5-[4-[2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]phenyl]-1,1-dimethyl-3,4-diphenylsilol-2-yl]phenyl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid (PubChem CID 123967405) has the molecular formula C60H62N2O6S2Si+2 and a molecular weight of 999.38 g/mol. Its IUPAC name is 3-[2-[2-[4-[5-[4-[2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]phenyl]-1,1-dimethyl-3,4-diphenylsilol-2-yl]phenyl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[2-[2-[4-[5-[4-[2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]phenyl]-1,1-dimethyl-3,4-diphenylsilol-2-yl]phenyl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid
PubChem CID123967405
Molecular FormulaC60H62N2O6S2Si+2
Molecular Weight999.38 g/mol
Exact Mass998.38
IUPAC Name3-[2-[2-[4-[5-[4-[2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]phenyl]-1,1-dimethyl-3,4-diphenylsilol-2-yl]phenyl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid
SMILESCC1(C)C(C=Cc2ccc(C3=C(c4ccccc4)C(c4ccccc4)=C(c4ccc(C=CC5=[N+](CCCS(=O)(=O)O)c6ccccc6C5(C)C)cc4)[Si]3(C)C)cc2)=[N+](CCCS(=O)(=O)O)c2ccccc21
InChIInChI=1S/C60H60N2O6S2Si/c1-59(2)49-23-13-15-25-51(49)61(39-17-41-69(63,64)65)53(59)37-31-43-27-33-47(34-28-43)57-55(45-19-9-7-10-20-45)56(46-21-11-8-12-22-46)58(71(57,5)6)48-35-29-44(30-36-48)32-38-54-60(3,4)50-24-14-16-26-52(50)62(54)40-18-42-70(66,67)68/h7-16,19-38H,17-18,39-42H2,1-6H3/p+2
InChIKeyQZOUHRXUJIVEQM-UHFFFAOYSA-P
XLogP12.74
TPSA114.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500999.38
LogP ≤ 512.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-[2-[2-[4-[5-[4-[2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]phenyl]-1,1-dimethyl-3,4-diphenylsilol-2-yl]phenyl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid with MolForge

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Related Compounds

methyl 4-[3,3-dimethyl-2-[2-(4-pyrrolidin-1-ylphenyl)ethenyl]indol-1-ium-1-yl]butane-1-sulfonate
CID 74060203
4-[5-carboxy-3,3-dimethyl-2-[(E)-2-[4-(1,2,2-triphenylethenyl)phenyl]ethenyl]indol-1-ium-1-yl]butane-1-sulfonate
CID 162719892
1-butyl-3,3-dimethyl-2-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]indol-1-ium
CID 23534262
3-[2-[7-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid
CID 76662166
4-[2-[1-[3-[2-[2-[4-(diethylamino)phenyl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]-N,N-diethylaniline
CID 59383266
4-[(2E)-2-[(2Z)-2-[6-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-5-(4-methylphenyl)-1,3-dioxin-4-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid
CID 126668989
4-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-(4-methylphenyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid
CID 126665405
2-(4-anilinobuta-1,3-dienyl)-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid
CID 152754531
2-[3-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-carboxylic acid
CID 102100705
(2E)-2-[(E)-3-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-carboxylic acid
CID 75535089
4-[2-[7-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid
CID 4090077
sodium tris(5-[(6E)-2-[(E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]benzene-1,3-disulfonic acid)
CID 44544508

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[4-[5-[4-[2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]phenyl]-1,1-dimethyl-3,4-diphenylsilol-2-yl]phenyl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid?
The IUPAC name of 3-[2-[2-[4-[5-[4-[2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]phenyl]-1,1-dimethyl-3,4-diphenylsilol-2-yl]phenyl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid (CID 123967405) is 3-[2-[2-[4-[5-[4-[2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]phenyl]-1,1-dimethyl-3,4-diphenylsilol-2-yl]phenyl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[2-[2-[4-[5-[4-[2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]phenyl]-1,1-dimethyl-3,4-diphenylsilol-2-yl]phenyl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid?
The canonical SMILES for 3-[2-[2-[4-[5-[4-[2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]phenyl]-1,1-dimethyl-3,4-diphenylsilol-2-yl]phenyl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid is CC1(C)C(C=Cc2ccc(C3=C(c4ccccc4)C(c4ccccc4)=C(c4ccc(C=CC5=[N+](CCCS(=O)(=O)O)c6ccccc6C5(C)C)cc4)[Si]3(C)C)cc2)=[N+](CCCS(=O)(=O)O)c2ccccc21.
What is the InChIKey of 3-[2-[2-[4-[5-[4-[2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]phenyl]-1,1-dimethyl-3,4-diphenylsilol-2-yl]phenyl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid?
The InChIKey is QZOUHRXUJIVEQM-UHFFFAOYSA-P. The full InChI is InChI=1S/C60H60N2O6S2Si/c1-59(2)49-23-13-15-25-51(49)61(39-17-41-69(63,64)65)53(59)37-31-43-27-33-47(34-28-43)57-55(45-19-9-7-10-20-45)56(46-21-11-8-12-22-46)58(71(57,5)6)48-35-29-44(30-36-48)32-38-54-60(3,4)50-24-14-16-26-52(50)62(54)40-18-42-70(66,67)68/h7-16,19-38H,17-18,39-42H2,1-6H3/p+2.
What are the key properties of 3-[2-[2-[4-[5-[4-[2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]phenyl]-1,1-dimethyl-3,4-diphenylsilol-2-yl]phenyl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid?
3-[2-[2-[4-[5-[4-[2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]phenyl]-1,1-dimethyl-3,4-diphenylsilol-2-yl]phenyl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid has a molecular weight of 999.38 g/mol, XLogP of 12.74, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[4-[5-[4-[2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]phenyl]-1,1-dimethyl-3,4-diphenylsilol-2-yl]phenyl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid is sourced from PubChem (CID 123967405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).