2-carbazol-9-yl-6-[2-[3-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)phenyl]sulfanylpropylsulfanyl]phenyl]-4-methylphenol

C53H42N2O2S2 — CID 21030304

About 2-carbazol-9-yl-6-[2-[3-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)phenyl]sulfanylpropylsulfanyl]phenyl]-4-methylphenol

2-carbazol-9-yl-6-[2-[3-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)phenyl]sulfanylpropylsulfanyl]phenyl]-4-methylphenol (PubChem CID 21030304) has the molecular formula C53H42N2O2S2 and a molecular weight of 803.06 g/mol. Its IUPAC name is 2-carbazol-9-yl-6-[2-[3-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)phenyl]sulfanylpropylsulfanyl]phenyl]-4-methylphenol.

Molecular Properties

• Compound Name: 2-carbazol-9-yl-6-[2-[3-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)phenyl]sulfanylpropylsulfanyl]phenyl]-4-methylphenol
• PubChem CID: 21030304
• Molecular Formula: C53H42N2O2S2
• Molecular Weight: 803.06 g/mol
• Exact Mass: 802.27
• IUPAC Name: 2-carbazol-9-yl-6-[2-[3-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)phenyl]sulfanylpropylsulfanyl]phenyl]-4-methylphenol
• SMILES: Cc1cc(-c2ccccc2SCCCSc2ccccc2-c2cc(C)cc(-n3c4ccccc4c4ccccc43)c2O)c(O)c(-n2c3ccccc3c3ccccc32)c1
• InChI: InChI=1S/C53H42N2O2S2/c1-34-30-42(52(56)48(32-34)54-44-22-9-3-16-36(44)37-17-4-10-23-45(37)54)40-20-7-13-26-50(40)58-28-15-29-59-51-27-14-8-21-41(51)43-31-35(2)33-49(53(43)57)55-46-24-11-5-18-38(46)39-19-6-12-25-47(39)55/h3-14,16-27,30-33,56-57H,15,28-29H2,1-2H3
• InChIKey: HZAQGBSDKHWECS-UHFFFAOYSA-N
• XLogP: 14.52
• TPSA: 50.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.06
LogP ≤ 5	14.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-carbazol-9-yl-6-[2-[3-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)phenyl]sulfanylpropylsulfanyl]phenyl]-4-methylphenol?

The IUPAC name of 2-carbazol-9-yl-6-[2-[3-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)phenyl]sulfanylpropylsulfanyl]phenyl]-4-methylphenol (CID 21030304) is 2-carbazol-9-yl-6-[2-[3-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)phenyl]sulfanylpropylsulfanyl]phenyl]-4-methylphenol.

What is the SMILES notation for 2-carbazol-9-yl-6-[2-[3-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)phenyl]sulfanylpropylsulfanyl]phenyl]-4-methylphenol?

The canonical SMILES for 2-carbazol-9-yl-6-[2-[3-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)phenyl]sulfanylpropylsulfanyl]phenyl]-4-methylphenol is Cc1cc(-c2ccccc2SCCCSc2ccccc2-c2cc(C)cc(-n3c4ccccc4c4ccccc43)c2O)c(O)c(-n2c3ccccc3c3ccccc32)c1.

What is the InChIKey of 2-carbazol-9-yl-6-[2-[3-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)phenyl]sulfanylpropylsulfanyl]phenyl]-4-methylphenol?

The InChIKey is HZAQGBSDKHWECS-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H42N2O2S2/c1-34-30-42(52(56)48(32-34)54-44-22-9-3-16-36(44)37-17-4-10-23-45(37)54)40-20-7-13-26-50(40)58-28-15-29-59-51-27-14-8-21-41(51)43-31-35(2)33-49(53(43)57)55-46-24-11-5-18-38(46)39-19-6-12-25-47(39)55/h3-14,16-27,30-33,56-57H,15,28-29H2,1-2H3.

What are the key properties of 2-carbazol-9-yl-6-[2-[3-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)phenyl]sulfanylpropylsulfanyl]phenyl]-4-methylphenol?

2-carbazol-9-yl-6-[2-[3-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)phenyl]sulfanylpropylsulfanyl]phenyl]-4-methylphenol has a molecular weight of 803.06 g/mol, XLogP of 14.52, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-carbazol-9-yl-6-[2-[3-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)phenyl]sulfanylpropylsulfanyl]phenyl]-4-methylphenol is sourced from PubChem (CID 21030304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).