3-(3-carbazol-9-ylcarbazol-9-yl)-2-(3-phenylphenyl)benzenethiol

C42H28N2S — CID 170386208

IUPAC3-(3-carbazol-9-ylcarbazol-9-yl)-2-(3-phenylphenyl)benzenethiol
SMILESSc1cccc(-n2c3ccccc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)c1-c1cccc(-c2ccccc2)c1
InChIInChI=1S/C42H28N2S/c45-41-23-11-22-40(42(41)30-15-10-14-29(26-30)28-12-2-1-3-13-28)44-38-21-9-6-18-34(38)35-27-31(24-25-39(35)44)43-36-19-7-4-16-32(36)33-17-5-8-20-37(33)43/h1-27,45H
InChIKeyQHHCETYFIHPHEK-UHFFFAOYSA-N
MW592.77 g/mol
LogP11.50
Rot. Bonds4

About 3-(3-carbazol-9-ylcarbazol-9-yl)-2-(3-phenylphenyl)benzenethiol

3-(3-carbazol-9-ylcarbazol-9-yl)-2-(3-phenylphenyl)benzenethiol (PubChem CID 170386208) has the molecular formula C42H28N2S and a molecular weight of 592.77 g/mol. Its IUPAC name is 3-(3-carbazol-9-ylcarbazol-9-yl)-2-(3-phenylphenyl)benzenethiol.

Molecular Properties

Compound Name3-(3-carbazol-9-ylcarbazol-9-yl)-2-(3-phenylphenyl)benzenethiol
PubChem CID170386208
Molecular FormulaC42H28N2S
Molecular Weight592.77 g/mol
Exact Mass592.20
IUPAC Name3-(3-carbazol-9-ylcarbazol-9-yl)-2-(3-phenylphenyl)benzenethiol
SMILESSc1cccc(-n2c3ccccc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)c1-c1cccc(-c2ccccc2)c1
InChIInChI=1S/C42H28N2S/c45-41-23-11-22-40(42(41)30-15-10-14-29(26-30)28-12-2-1-3-13-28)44-38-21-9-6-18-34(38)35-27-31(24-25-39(35)44)43-36-19-7-4-16-32(36)33-17-5-8-20-37(33)43/h1-27,45H
InChIKeyQHHCETYFIHPHEK-UHFFFAOYSA-N
XLogP11.50
TPSA9.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.77
LogP ≤ 511.50
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

3-carbazol-9-yl-9-[9-[3-phenyl-5-(3-phenylphenyl)phenyl]carbazol-4-yl]carbazole
CID 170659651
3-carbazol-9-yl-9-[3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]carbazole;3-carbazol-9-yl-9-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]carbazole;3-carbazol-9-yl-9-[3-[3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]carbazole;3-carbazol-9-yl-9-[3-[3-(3-phenylphenyl)phenyl]phenyl]carbazole
CID 158665027
3-(4-carbazol-9-ylcarbazol-9-yl)-9-(3,5-diphenylphenyl)carbazole
CID 170374855
3-[9-(2-phenylphenyl)carbazol-3-yl]-9-[4-[4-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]phenyl]carbazole
CID 154590343
3-[9-(4-phenylphenyl)carbazol-3-yl]-9-[4-[4-[4-[3-[3-[4-(3-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]carbazole
CID 154590322
3-carbazol-9-yl-9-[4-(4-phenylphenyl)phenyl]carbazole
CID 149208011
9-(2-phenylphenyl)-3-[3-[4-[9-(4-phenylphenyl)carbazol-3-yl]phenyl]phenyl]carbazole;9-(3-phenylphenyl)-3-[4-[4-[9-(4-phenylphenyl)carbazol-3-yl]phenyl]phenyl]carbazole
CID 159114299
3-[9-(3-phenylphenyl)carbazol-3-yl]-9-[2-(4-phenylphenyl)phenyl]carbazole;3-[9-(3-phenylphenyl)carbazol-3-yl]-9-[4-(3-phenylphenyl)phenyl]carbazole
CID 161451910
3-carbazol-9-yl-9-[3-phenyl-5-[3-[9-[9-(4-phenylphenyl)carbazol-3-yl]carbazol-3-yl]phenyl]phenyl]carbazole
CID 138601418
3-carbazol-9-yl-9-[9-(2-carbazol-9-ylphenyl)carbazol-3-yl]carbazole
CID 167209844
3-(9-phenylcarbazol-3-yl)-9-(3-phenylphenyl)carbazole;3-[4-(9-phenylcarbazol-3-yl)phenyl]-9-(4-phenylphenyl)carbazole;9-phenyl-3-[3-(9-phenylcarbazol-3-yl)phenyl]carbazole;9-phenyl-3-[4-(9-phenylcarbazol-3-yl)phenyl]carbazole;9-(3-phenylphenyl)-3-[4-[9-(4-phenylphenyl)carbazol-3-yl]phenyl]carbazole
CID 160802199
3-[9-[3-(4-phenylphenyl)phenyl]carbazol-3-yl]-9-[4-[4-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]carbazole
CID 154590783

Frequently Asked Questions

What is the IUPAC name of 3-(3-carbazol-9-ylcarbazol-9-yl)-2-(3-phenylphenyl)benzenethiol?
The IUPAC name of 3-(3-carbazol-9-ylcarbazol-9-yl)-2-(3-phenylphenyl)benzenethiol (CID 170386208) is 3-(3-carbazol-9-ylcarbazol-9-yl)-2-(3-phenylphenyl)benzenethiol.
What is the SMILES notation for 3-(3-carbazol-9-ylcarbazol-9-yl)-2-(3-phenylphenyl)benzenethiol?
The canonical SMILES for 3-(3-carbazol-9-ylcarbazol-9-yl)-2-(3-phenylphenyl)benzenethiol is Sc1cccc(-n2c3ccccc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)c1-c1cccc(-c2ccccc2)c1.
What is the InChIKey of 3-(3-carbazol-9-ylcarbazol-9-yl)-2-(3-phenylphenyl)benzenethiol?
The InChIKey is QHHCETYFIHPHEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H28N2S/c45-41-23-11-22-40(42(41)30-15-10-14-29(26-30)28-12-2-1-3-13-28)44-38-21-9-6-18-34(38)35-27-31(24-25-39(35)44)43-36-19-7-4-16-32(36)33-17-5-8-20-37(33)43/h1-27,45H.
What are the key properties of 3-(3-carbazol-9-ylcarbazol-9-yl)-2-(3-phenylphenyl)benzenethiol?
3-(3-carbazol-9-ylcarbazol-9-yl)-2-(3-phenylphenyl)benzenethiol has a molecular weight of 592.77 g/mol, XLogP of 11.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-carbazol-9-ylcarbazol-9-yl)-2-(3-phenylphenyl)benzenethiol is sourced from PubChem (CID 170386208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).