4-[6-(5-fluoro-9-phenylcarbazol-3-yl)-9-phenylcarbazol-3-yl]benzenesulfonic acid

C42H27FN2O3S — CID 137466558

IUPAC4-[6-(5-fluoro-9-phenylcarbazol-3-yl)-9-phenylcarbazol-3-yl]benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(-c2ccc3c(c2)c2cc(-c4ccc5c(c4)c4c(F)cccc4n5-c4ccccc4)ccc2n3-c2ccccc2)cc1
InChIInChI=1S/C42H27FN2O3S/c43-37-12-7-13-41-42(37)36-26-30(18-23-40(36)45(41)32-10-5-2-6-11-32)29-17-22-39-35(25-29)34-24-28(27-14-19-33(20-15-27)49(46,47)48)16-21-38(34)44(39)31-8-3-1-4-9-31/h1-26H,(H,46,47,48)
InChIKeyJHNKNOZTSUYFEW-UHFFFAOYSA-N
MW658.75 g/mol
LogP10.60
Rot. Bonds5

About 4-[6-(5-fluoro-9-phenylcarbazol-3-yl)-9-phenylcarbazol-3-yl]benzenesulfonic acid

4-[6-(5-fluoro-9-phenylcarbazol-3-yl)-9-phenylcarbazol-3-yl]benzenesulfonic acid (PubChem CID 137466558) has the molecular formula C42H27FN2O3S and a molecular weight of 658.75 g/mol. Its IUPAC name is 4-[6-(5-fluoro-9-phenylcarbazol-3-yl)-9-phenylcarbazol-3-yl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[6-(5-fluoro-9-phenylcarbazol-3-yl)-9-phenylcarbazol-3-yl]benzenesulfonic acid
PubChem CID137466558
Molecular FormulaC42H27FN2O3S
Molecular Weight658.75 g/mol
Exact Mass658.17
IUPAC Name4-[6-(5-fluoro-9-phenylcarbazol-3-yl)-9-phenylcarbazol-3-yl]benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(-c2ccc3c(c2)c2cc(-c4ccc5c(c4)c4c(F)cccc4n5-c4ccccc4)ccc2n3-c2ccccc2)cc1
InChIInChI=1S/C42H27FN2O3S/c43-37-12-7-13-41-42(37)36-26-30(18-23-40(36)45(41)32-10-5-2-6-11-32)29-17-22-39-35(25-29)34-24-28(27-14-19-33(20-15-27)49(46,47)48)16-21-38(34)44(39)31-8-3-1-4-9-31/h1-26H,(H,46,47,48)
InChIKeyJHNKNOZTSUYFEW-UHFFFAOYSA-N
XLogP10.60
TPSA64.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.75
LogP ≤ 510.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4-[6-(5-fluoro-9-phenylcarbazol-3-yl)-9-phenylcarbazol-3-yl]benzenesulfonic acid?
The IUPAC name of 4-[6-(5-fluoro-9-phenylcarbazol-3-yl)-9-phenylcarbazol-3-yl]benzenesulfonic acid (CID 137466558) is 4-[6-(5-fluoro-9-phenylcarbazol-3-yl)-9-phenylcarbazol-3-yl]benzenesulfonic acid.
What is the SMILES notation for 4-[6-(5-fluoro-9-phenylcarbazol-3-yl)-9-phenylcarbazol-3-yl]benzenesulfonic acid?
The canonical SMILES for 4-[6-(5-fluoro-9-phenylcarbazol-3-yl)-9-phenylcarbazol-3-yl]benzenesulfonic acid is O=S(=O)(O)c1ccc(-c2ccc3c(c2)c2cc(-c4ccc5c(c4)c4c(F)cccc4n5-c4ccccc4)ccc2n3-c2ccccc2)cc1.
What is the InChIKey of 4-[6-(5-fluoro-9-phenylcarbazol-3-yl)-9-phenylcarbazol-3-yl]benzenesulfonic acid?
The InChIKey is JHNKNOZTSUYFEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H27FN2O3S/c43-37-12-7-13-41-42(37)36-26-30(18-23-40(36)45(41)32-10-5-2-6-11-32)29-17-22-39-35(25-29)34-24-28(27-14-19-33(20-15-27)49(46,47)48)16-21-38(34)44(39)31-8-3-1-4-9-31/h1-26H,(H,46,47,48).
What are the key properties of 4-[6-(5-fluoro-9-phenylcarbazol-3-yl)-9-phenylcarbazol-3-yl]benzenesulfonic acid?
4-[6-(5-fluoro-9-phenylcarbazol-3-yl)-9-phenylcarbazol-3-yl]benzenesulfonic acid has a molecular weight of 658.75 g/mol, XLogP of 10.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(5-fluoro-9-phenylcarbazol-3-yl)-9-phenylcarbazol-3-yl]benzenesulfonic acid is sourced from PubChem (CID 137466558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).