5-[5-(2-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-4-yl)-7,7-dimethylindeno[2,1-b]carbazol-2-yl]-2-methoxybenzenesulfonic acid

C44H35N3O4S — CID 88950874

IUPAC5-[5-(2-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-4-yl)-7,7-dimethylindeno[2,1-b]carbazol-2-yl]-2-methoxybenzenesulfonic acid
SMILESCOc1ccc(-c2ccc3c(c2)c2cc4c(cc2n3-c2cc(-c3ccccc3)nc(C3C=CC=CC3)n2)C(C)(C)c2ccccc2-4)cc1S(=O)(=O)O
InChIInChI=1S/C44H35N3O4S/c1-44(2)35-17-11-10-16-31(35)32-24-34-33-22-29(30-19-21-40(51-3)41(23-30)52(48,49)50)18-20-38(33)47(39(34)25-36(32)44)42-26-37(27-12-6-4-7-13-27)45-43(46-42)28-14-8-5-9-15-28/h4-14,16-26,28H,15H2,1-3H3,(H,48,49,50)
InChIKeyXSMQNIDQPJGUKT-UHFFFAOYSA-N
MW701.85 g/mol
LogP10.07
Rot. Bonds6

About 5-[5-(2-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-4-yl)-7,7-dimethylindeno[2,1-b]carbazol-2-yl]-2-methoxybenzenesulfonic acid

5-[5-(2-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-4-yl)-7,7-dimethylindeno[2,1-b]carbazol-2-yl]-2-methoxybenzenesulfonic acid (PubChem CID 88950874) has the molecular formula C44H35N3O4S and a molecular weight of 701.85 g/mol. Its IUPAC name is 5-[5-(2-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-4-yl)-7,7-dimethylindeno[2,1-b]carbazol-2-yl]-2-methoxybenzenesulfonic acid.

Molecular Properties

Compound Name5-[5-(2-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-4-yl)-7,7-dimethylindeno[2,1-b]carbazol-2-yl]-2-methoxybenzenesulfonic acid
PubChem CID88950874
Molecular FormulaC44H35N3O4S
Molecular Weight701.85 g/mol
Exact Mass701.23
IUPAC Name5-[5-(2-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-4-yl)-7,7-dimethylindeno[2,1-b]carbazol-2-yl]-2-methoxybenzenesulfonic acid
SMILESCOc1ccc(-c2ccc3c(c2)c2cc4c(cc2n3-c2cc(-c3ccccc3)nc(C3C=CC=CC3)n2)C(C)(C)c2ccccc2-4)cc1S(=O)(=O)O
InChIInChI=1S/C44H35N3O4S/c1-44(2)35-17-11-10-16-31(35)32-24-34-33-22-29(30-19-21-40(51-3)41(23-30)52(48,49)50)18-20-38(33)47(39(34)25-36(32)44)42-26-37(27-12-6-4-7-13-27)45-43(46-42)28-14-8-5-9-15-28/h4-14,16-26,28H,15H2,1-3H3,(H,48,49,50)
InChIKeyXSMQNIDQPJGUKT-UHFFFAOYSA-N
XLogP10.07
TPSA94.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.85
LogP ≤ 510.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(2-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-4-yl)-7,7-dimethylindeno[2,1-b]carbazol-2-yl]-2-methoxybenzenesulfonic acid?
The IUPAC name of 5-[5-(2-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-4-yl)-7,7-dimethylindeno[2,1-b]carbazol-2-yl]-2-methoxybenzenesulfonic acid (CID 88950874) is 5-[5-(2-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-4-yl)-7,7-dimethylindeno[2,1-b]carbazol-2-yl]-2-methoxybenzenesulfonic acid.
What is the SMILES notation for 5-[5-(2-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-4-yl)-7,7-dimethylindeno[2,1-b]carbazol-2-yl]-2-methoxybenzenesulfonic acid?
The canonical SMILES for 5-[5-(2-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-4-yl)-7,7-dimethylindeno[2,1-b]carbazol-2-yl]-2-methoxybenzenesulfonic acid is COc1ccc(-c2ccc3c(c2)c2cc4c(cc2n3-c2cc(-c3ccccc3)nc(C3C=CC=CC3)n2)C(C)(C)c2ccccc2-4)cc1S(=O)(=O)O.
What is the InChIKey of 5-[5-(2-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-4-yl)-7,7-dimethylindeno[2,1-b]carbazol-2-yl]-2-methoxybenzenesulfonic acid?
The InChIKey is XSMQNIDQPJGUKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H35N3O4S/c1-44(2)35-17-11-10-16-31(35)32-24-34-33-22-29(30-19-21-40(51-3)41(23-30)52(48,49)50)18-20-38(33)47(39(34)25-36(32)44)42-26-37(27-12-6-4-7-13-27)45-43(46-42)28-14-8-5-9-15-28/h4-14,16-26,28H,15H2,1-3H3,(H,48,49,50).
What are the key properties of 5-[5-(2-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-4-yl)-7,7-dimethylindeno[2,1-b]carbazol-2-yl]-2-methoxybenzenesulfonic acid?
5-[5-(2-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-4-yl)-7,7-dimethylindeno[2,1-b]carbazol-2-yl]-2-methoxybenzenesulfonic acid has a molecular weight of 701.85 g/mol, XLogP of 10.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(2-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-4-yl)-7,7-dimethylindeno[2,1-b]carbazol-2-yl]-2-methoxybenzenesulfonic acid is sourced from PubChem (CID 88950874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).