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

C53H42N2O2S2 — CID 21030304

IUPAC2-carbazol-9-yl-6-[2-[3-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)phenyl]sulfanylpropylsulfanyl]phenyl]-4-methylphenol
SMILESCc1cc(-c2ccccc2SCCCSc2ccccc2-c2cc(C)cc(-n3c4ccccc4c4ccccc43)c2O)c(O)c(-n2c3ccccc3c3ccccc32)c1
InChIInChI=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
InChIKeyHZAQGBSDKHWECS-UHFFFAOYSA-N
MW803.06 g/mol
LogP14.52
Rot. Bonds10

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 Name2-carbazol-9-yl-6-[2-[3-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)phenyl]sulfanylpropylsulfanyl]phenyl]-4-methylphenol
PubChem CID21030304
Molecular FormulaC53H42N2O2S2
Molecular Weight803.06 g/mol
Exact Mass802.27
IUPAC Name2-carbazol-9-yl-6-[2-[3-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)phenyl]sulfanylpropylsulfanyl]phenyl]-4-methylphenol
SMILESCc1cc(-c2ccccc2SCCCSc2ccccc2-c2cc(C)cc(-n3c4ccccc4c4ccccc43)c2O)c(O)c(-n2c3ccccc3c3ccccc32)c1
InChIInChI=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
InChIKeyHZAQGBSDKHWECS-UHFFFAOYSA-N
XLogP14.52
TPSA50.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.06
LogP ≤ 514.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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).