2-[2,5-bis(benzenesulfonyl)-4-phenylphenyl]pyridine

C29H21NO4S2 — CID 175791079

IUPAC2-[2,5-bis(benzenesulfonyl)-4-phenylphenyl]pyridine
SMILESO=S(=O)(c1ccccc1)c1cc(-c2ccccn2)c(S(=O)(=O)c2ccccc2)cc1-c1ccccc1
InChIInChI=1S/C29H21NO4S2/c31-35(32,23-14-6-2-7-15-23)28-21-26(27-18-10-11-19-30-27)29(20-25(28)22-12-4-1-5-13-22)36(33,34)24-16-8-3-9-17-24/h1-21H
InChIKeyTXOTUQGMHVNHHG-UHFFFAOYSA-N
MW511.62 g/mol
LogP6.08
Rot. Bonds6

About 2-[2,5-bis(benzenesulfonyl)-4-phenylphenyl]pyridine

2-[2,5-bis(benzenesulfonyl)-4-phenylphenyl]pyridine (PubChem CID 175791079) has the molecular formula C29H21NO4S2 and a molecular weight of 511.62 g/mol. Its IUPAC name is 2-[2,5-bis(benzenesulfonyl)-4-phenylphenyl]pyridine.

Molecular Properties

Compound Name2-[2,5-bis(benzenesulfonyl)-4-phenylphenyl]pyridine
PubChem CID175791079
Molecular FormulaC29H21NO4S2
Molecular Weight511.62 g/mol
Exact Mass511.09
IUPAC Name2-[2,5-bis(benzenesulfonyl)-4-phenylphenyl]pyridine
SMILESO=S(=O)(c1ccccc1)c1cc(-c2ccccn2)c(S(=O)(=O)c2ccccc2)cc1-c1ccccc1
InChIInChI=1S/C29H21NO4S2/c31-35(32,23-14-6-2-7-15-23)28-21-26(27-18-10-11-19-30-27)29(20-25(28)22-12-4-1-5-13-22)36(33,34)24-16-8-3-9-17-24/h1-21H
InChIKeyTXOTUQGMHVNHHG-UHFFFAOYSA-N
XLogP6.08
TPSA81.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.62
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2,5-bis(benzenesulfonyl)-4-phenylphenyl]pyridine?
The IUPAC name of 2-[2,5-bis(benzenesulfonyl)-4-phenylphenyl]pyridine (CID 175791079) is 2-[2,5-bis(benzenesulfonyl)-4-phenylphenyl]pyridine.
What is the SMILES notation for 2-[2,5-bis(benzenesulfonyl)-4-phenylphenyl]pyridine?
The canonical SMILES for 2-[2,5-bis(benzenesulfonyl)-4-phenylphenyl]pyridine is O=S(=O)(c1ccccc1)c1cc(-c2ccccn2)c(S(=O)(=O)c2ccccc2)cc1-c1ccccc1.
What is the InChIKey of 2-[2,5-bis(benzenesulfonyl)-4-phenylphenyl]pyridine?
The InChIKey is TXOTUQGMHVNHHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21NO4S2/c31-35(32,23-14-6-2-7-15-23)28-21-26(27-18-10-11-19-30-27)29(20-25(28)22-12-4-1-5-13-22)36(33,34)24-16-8-3-9-17-24/h1-21H.
What are the key properties of 2-[2,5-bis(benzenesulfonyl)-4-phenylphenyl]pyridine?
2-[2,5-bis(benzenesulfonyl)-4-phenylphenyl]pyridine has a molecular weight of 511.62 g/mol, XLogP of 6.08, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,5-bis(benzenesulfonyl)-4-phenylphenyl]pyridine is sourced from PubChem (CID 175791079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).