bis(4-methylbenzenesulfonate);bis(1,3,3-trimethyl-2-[2-(1-phenyl-2-thiophen-2-ylindol-3-yl)ethenyl]pyrrolo[2,3-b]pyridin-1-ium)

C74H66N6O6S4 — CID 86743955

IUPACbis(4-methylbenzenesulfonate);bis(1,3,3-trimethyl-2-[2-(1-phenyl-2-thiophen-2-ylindol-3-yl)ethenyl]pyrrolo[2,3-b]pyridin-1-ium)
SMILESC[N+]1=C(C=Cc2c(-c3cccs3)n(-c3ccccc3)c3ccccc23)C(C)(C)c2cccnc21.C[N+]1=C(C=Cc2c(-c3cccs3)n(-c3ccccc3)c3ccccc23)C(C)(C)c2cccnc21.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/2C30H26N3S.2C7H8O3S/c2*1-30(2)24-14-9-19-31-29(24)32(3)27(30)18-17-23-22-13-7-8-15-25(22)33(21-11-5-4-6-12-21)28(23)26-16-10-20-34-26;2*1-6-2-4-7(5-3-6)11(8,9)10/h2*4-20H,1-3H3;2*2-5H,1H3,(H,8,9,10)/q2*+1;;/p-2
InChIKeyWMHHCIJHYMRVGT-UHFFFAOYSA-L
MW1263.65 g/mol
LogP16.75
Rot. Bonds10

About bis(4-methylbenzenesulfonate);bis(1,3,3-trimethyl-2-[2-(1-phenyl-2-thiophen-2-ylindol-3-yl)ethenyl]pyrrolo[2,3-b]pyridin-1-ium)

bis(4-methylbenzenesulfonate);bis(1,3,3-trimethyl-2-[2-(1-phenyl-2-thiophen-2-ylindol-3-yl)ethenyl]pyrrolo[2,3-b]pyridin-1-ium) (PubChem CID 86743955) has the molecular formula C74H66N6O6S4 and a molecular weight of 1263.65 g/mol. Its IUPAC name is bis(4-methylbenzenesulfonate);bis(1,3,3-trimethyl-2-[2-(1-phenyl-2-thiophen-2-ylindol-3-yl)ethenyl]pyrrolo[2,3-b]pyridin-1-ium).

Molecular Properties

Compound Namebis(4-methylbenzenesulfonate);bis(1,3,3-trimethyl-2-[2-(1-phenyl-2-thiophen-2-ylindol-3-yl)ethenyl]pyrrolo[2,3-b]pyridin-1-ium)
PubChem CID86743955
Molecular FormulaC74H66N6O6S4
Molecular Weight1263.65 g/mol
Exact Mass1262.39
IUPAC Namebis(4-methylbenzenesulfonate);bis(1,3,3-trimethyl-2-[2-(1-phenyl-2-thiophen-2-ylindol-3-yl)ethenyl]pyrrolo[2,3-b]pyridin-1-ium)
SMILESC[N+]1=C(C=Cc2c(-c3cccs3)n(-c3ccccc3)c3ccccc23)C(C)(C)c2cccnc21.C[N+]1=C(C=Cc2c(-c3cccs3)n(-c3ccccc3)c3ccccc23)C(C)(C)c2cccnc21.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/2C30H26N3S.2C7H8O3S/c2*1-30(2)24-14-9-19-31-29(24)32(3)27(30)18-17-23-22-13-7-8-15-25(22)33(21-11-5-4-6-12-21)28(23)26-16-10-20-34-26;2*1-6-2-4-7(5-3-6)11(8,9)10/h2*4-20H,1-3H3;2*2-5H,1H3,(H,8,9,10)/q2*+1;;/p-2
InChIKeyWMHHCIJHYMRVGT-UHFFFAOYSA-L
XLogP16.75
TPSA156.06 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001263.65
LogP ≤ 516.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', '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

3H-Pyrrolo[2,3-b]pyridinium, 2-[2-(1,2-diphenyl-1H-indol-3-yl)ethenyl]-1,3,3-trimethyl-, 4-methylbenzenesulfonate (1:1)
CID 112554
3H-Pyrrolo[2,3-b]pyridinium, 2-[2-[1-(2-cyanoethyl)-2-phenyl-1H-indol-3-yl]ethenyl]-1,3,3-trimethyl-, 4-methylbenzenesulfonate (1:1)
CID 113648
2-[(E)-2-(1,2-diphenylindol-3-yl)ethenyl]-1,3,3-trimethylpyrrolo[2,3-b]pyridin-1-ium;4-methylbenzenesulfonate
CID 135848152
2-{2-[1-(2-Cyanoethyl)-2-phenyl-1H-indol-3-yl]ethen-1-yl}-1,3,3-trimethyl-3H-pyrrolo[2,3-b]pyridin-1-ium 4-methylbenzene-1-sulfonate
CID 135848166
6-[3-(3-Carbazol-9-ylcarbazol-9-yl)carbazol-9-yl]-8-thia-5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 57703093
3-[3-(3-Carbazol-9-ylcarbazol-9-yl)carbazol-9-yl]-[1]benzothiolo[3,2-c]pyridine
CID 57703106
4-[3-(3-Carbazol-9-ylcarbazol-9-yl)carbazol-9-yl]-8-thia-5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
CID 57703136
5-[3-(3-Carbazol-9-ylcarbazol-9-yl)carbazol-9-yl]-8-thia-4,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
CID 57703140
1-[3-[9-([1]Benzothiolo[2,3-c]pyridin-1-yl)carbazol-3-yl]carbazol-9-yl]-[1]benzothiolo[2,3-c]pyridine
CID 58479583
3-[5-[9,9-Dimethyl-7-[5-(9-pyridin-2-ylcarbazol-3-yl)thiophen-2-yl]fluoren-2-yl]thiophen-2-yl]-9-pyridin-2-ylcarbazole
CID 59236038
9-Pyridin-2-yl-3-[5-[7'-[5-(9-pyridin-2-ylcarbazol-3-yl)thiophen-2-yl]-9,9'-spirobi[fluorene]-2'-yl]thiophen-2-yl]carbazole
CID 59236127
3-[5-[(E)-2-[9,9-dimethyl-7-[(E)-2-[5-(9-pyridin-2-ylcarbazol-3-yl)thiophen-2-yl]ethenyl]fluoren-2-yl]ethenyl]thiophen-2-yl]-9-pyridin-2-ylcarbazole
CID 59236491

Frequently Asked Questions

What is the IUPAC name of bis(4-methylbenzenesulfonate);bis(1,3,3-trimethyl-2-[2-(1-phenyl-2-thiophen-2-ylindol-3-yl)ethenyl]pyrrolo[2,3-b]pyridin-1-ium)?
The IUPAC name of bis(4-methylbenzenesulfonate);bis(1,3,3-trimethyl-2-[2-(1-phenyl-2-thiophen-2-ylindol-3-yl)ethenyl]pyrrolo[2,3-b]pyridin-1-ium) (CID 86743955) is bis(4-methylbenzenesulfonate);bis(1,3,3-trimethyl-2-[2-(1-phenyl-2-thiophen-2-ylindol-3-yl)ethenyl]pyrrolo[2,3-b]pyridin-1-ium).
What is the SMILES notation for bis(4-methylbenzenesulfonate);bis(1,3,3-trimethyl-2-[2-(1-phenyl-2-thiophen-2-ylindol-3-yl)ethenyl]pyrrolo[2,3-b]pyridin-1-ium)?
The canonical SMILES for bis(4-methylbenzenesulfonate);bis(1,3,3-trimethyl-2-[2-(1-phenyl-2-thiophen-2-ylindol-3-yl)ethenyl]pyrrolo[2,3-b]pyridin-1-ium) is C[N+]1=C(C=Cc2c(-c3cccs3)n(-c3ccccc3)c3ccccc23)C(C)(C)c2cccnc21.C[N+]1=C(C=Cc2c(-c3cccs3)n(-c3ccccc3)c3ccccc23)C(C)(C)c2cccnc21.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of bis(4-methylbenzenesulfonate);bis(1,3,3-trimethyl-2-[2-(1-phenyl-2-thiophen-2-ylindol-3-yl)ethenyl]pyrrolo[2,3-b]pyridin-1-ium)?
The InChIKey is WMHHCIJHYMRVGT-UHFFFAOYSA-L. The full InChI is InChI=1S/2C30H26N3S.2C7H8O3S/c2*1-30(2)24-14-9-19-31-29(24)32(3)27(30)18-17-23-22-13-7-8-15-25(22)33(21-11-5-4-6-12-21)28(23)26-16-10-20-34-26;2*1-6-2-4-7(5-3-6)11(8,9)10/h2*4-20H,1-3H3;2*2-5H,1H3,(H,8,9,10)/q2*+1;;/p-2.
What are the key properties of bis(4-methylbenzenesulfonate);bis(1,3,3-trimethyl-2-[2-(1-phenyl-2-thiophen-2-ylindol-3-yl)ethenyl]pyrrolo[2,3-b]pyridin-1-ium)?
bis(4-methylbenzenesulfonate);bis(1,3,3-trimethyl-2-[2-(1-phenyl-2-thiophen-2-ylindol-3-yl)ethenyl]pyrrolo[2,3-b]pyridin-1-ium) has a molecular weight of 1263.65 g/mol, XLogP of 16.75, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-methylbenzenesulfonate);bis(1,3,3-trimethyl-2-[2-(1-phenyl-2-thiophen-2-ylindol-3-yl)ethenyl]pyrrolo[2,3-b]pyridin-1-ium) is sourced from PubChem (CID 86743955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).