2-[3-[3-[9-(3-phenylphenyl)carbazol-3-yl]carbazol-9-yl]phenyl]benzenethiol

C48H32N2S — CID 156510454

IUPAC2-[3-[3-[9-(3-phenylphenyl)carbazol-3-yl]carbazol-9-yl]phenyl]benzenethiol
SMILESSc1ccccc1-c1cccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4cccc(-c5ccccc5)c4)ccc32)c1
InChIInChI=1S/C48H32N2S/c51-48-23-9-6-18-39(48)36-15-11-17-38(29-36)50-45-22-8-5-20-41(45)43-31-35(25-27-47(43)50)34-24-26-46-42(30-34)40-19-4-7-21-44(40)49(46)37-16-10-14-33(28-37)32-12-2-1-3-13-32/h1-31,51H
InChIKeyJUDDRVNSVGYIMB-UHFFFAOYSA-N
MW668.87 g/mol
LogP13.17
Rot. Bonds5

About 2-[3-[3-[9-(3-phenylphenyl)carbazol-3-yl]carbazol-9-yl]phenyl]benzenethiol

2-[3-[3-[9-(3-phenylphenyl)carbazol-3-yl]carbazol-9-yl]phenyl]benzenethiol (PubChem CID 156510454) has the molecular formula C48H32N2S and a molecular weight of 668.87 g/mol. Its IUPAC name is 2-[3-[3-[9-(3-phenylphenyl)carbazol-3-yl]carbazol-9-yl]phenyl]benzenethiol.

Molecular Properties

Compound Name2-[3-[3-[9-(3-phenylphenyl)carbazol-3-yl]carbazol-9-yl]phenyl]benzenethiol
PubChem CID156510454
Molecular FormulaC48H32N2S
Molecular Weight668.87 g/mol
Exact Mass668.23
IUPAC Name2-[3-[3-[9-(3-phenylphenyl)carbazol-3-yl]carbazol-9-yl]phenyl]benzenethiol
SMILESSc1ccccc1-c1cccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4cccc(-c5ccccc5)c4)ccc32)c1
InChIInChI=1S/C48H32N2S/c51-48-23-9-6-18-39(48)36-15-11-17-38(29-36)50-45-22-8-5-20-41(45)43-31-35(25-27-47(43)50)34-24-26-46-42(30-34)40-19-4-7-21-44(40)49(46)37-16-10-14-33(28-37)32-12-2-1-3-13-32/h1-31,51H
InChIKeyJUDDRVNSVGYIMB-UHFFFAOYSA-N
XLogP13.17
TPSA9.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.87
LogP ≤ 513.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]benzenethiol
CID 170205206
3-[9-(3-phenylphenyl)carbazol-3-yl]-9-[3-[2-[4-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]phenyl]carbazole;3-[9-(3-phenylphenyl)carbazol-3-yl]-9-[3-[3-[4-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]phenyl]carbazole
CID 161346231
3-[2-[2-(9-phenylcarbazol-3-yl)phenyl]phenyl]-9-(3-phenylphenyl)carbazole;3-[3-[3-[3-(9-phenylcarbazol-3-yl)phenyl]phenyl]phenyl]-9-(3-phenylphenyl)carbazole;3-[4-[4-[4-(9-phenylcarbazol-3-yl)phenyl]phenyl]phenyl]-9-(3-phenylphenyl)carbazole
CID 158212129
3,9-diphenyl-6-[9-(3-phenylphenyl)carbazol-3-yl]carbazole
CID 118449494
2-(2-phenylphenyl)-9-(3-phenylphenyl)-6-[9-(3-phenylphenyl)carbazol-3-yl]carbazole
CID 170072989
9-(3-phenylphenyl)-3-[9-(4-phenylphenyl)carbazol-3-yl]carbazole
CID 118014168
9-[3-(3,5-diphenylphenyl)phenyl]-3-[9-[3-[3-[3-[9-[3-(3,5-diphenylphenyl)phenyl]-6-phenylcarbazol-3-yl]carbazol-9-yl]phenyl]phenyl]carbazol-3-yl]-6-phenylcarbazole
CID 129265445
3-[9-(3-phenylphenyl)carbazol-3-yl]-9-[3-(4-phenylphenyl)phenyl]carbazole;3-[9-(3-phenylphenyl)carbazol-3-yl]-9-[4-(4-phenylphenyl)phenyl]carbazole
CID 161418420
3-(9-phenylcarbazol-3-yl)-9-[3-(4-phenylphenyl)phenyl]carbazole;3-(9-phenylcarbazol-3-yl)-9-[4-(4-phenylphenyl)phenyl]carbazole
CID 161279377
9-[3-[3-[3-[3-[3-[3-(3-phenylphenyl)phenyl]-5-[3-[4-(3-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]-3-[9-[3-[3-[3-[3-[3-[3-(3-phenylphenyl)phenyl]-5-[3-[4-(3-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]carbazol-3-yl]carbazole
CID 167244726
3-(9-phenylcarbazol-3-yl)-9-(3-phenylphenyl)carbazole;9-phenyl-3-[4-(9-phenylcarbazol-3-yl)phenyl]carbazole;9-(3-phenylphenyl)-3-[9-(3-phenylphenyl)carbazol-3-yl]carbazole;9-(4-phenylphenyl)-3-[9-(4-phenylphenyl)carbazol-3-yl]carbazole
CID 158435002
3-(4-carbazol-9-ylphenyl)-9-(3-phenylphenyl)carbazole;3-(4-carbazol-9-ylphenyl)-9-(4-phenylphenyl)carbazole;3-(4-carbazol-9-ylphenyl)-9-[4-(4-phenylphenyl)phenyl]carbazole
CID 159533505

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[9-(3-phenylphenyl)carbazol-3-yl]carbazol-9-yl]phenyl]benzenethiol?
The IUPAC name of 2-[3-[3-[9-(3-phenylphenyl)carbazol-3-yl]carbazol-9-yl]phenyl]benzenethiol (CID 156510454) is 2-[3-[3-[9-(3-phenylphenyl)carbazol-3-yl]carbazol-9-yl]phenyl]benzenethiol.
What is the SMILES notation for 2-[3-[3-[9-(3-phenylphenyl)carbazol-3-yl]carbazol-9-yl]phenyl]benzenethiol?
The canonical SMILES for 2-[3-[3-[9-(3-phenylphenyl)carbazol-3-yl]carbazol-9-yl]phenyl]benzenethiol is Sc1ccccc1-c1cccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4cccc(-c5ccccc5)c4)ccc32)c1.
What is the InChIKey of 2-[3-[3-[9-(3-phenylphenyl)carbazol-3-yl]carbazol-9-yl]phenyl]benzenethiol?
The InChIKey is JUDDRVNSVGYIMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H32N2S/c51-48-23-9-6-18-39(48)36-15-11-17-38(29-36)50-45-22-8-5-20-41(45)43-31-35(25-27-47(43)50)34-24-26-46-42(30-34)40-19-4-7-21-44(40)49(46)37-16-10-14-33(28-37)32-12-2-1-3-13-32/h1-31,51H.
What are the key properties of 2-[3-[3-[9-(3-phenylphenyl)carbazol-3-yl]carbazol-9-yl]phenyl]benzenethiol?
2-[3-[3-[9-(3-phenylphenyl)carbazol-3-yl]carbazol-9-yl]phenyl]benzenethiol has a molecular weight of 668.87 g/mol, XLogP of 13.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[9-(3-phenylphenyl)carbazol-3-yl]carbazol-9-yl]phenyl]benzenethiol is sourced from PubChem (CID 156510454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).