3-[3,4-diphenyl-2-[4-(2,3,6-triphenylphenyl)phenyl]phenyl]benzenethiol

C54H38S — CID 70842936

IUPAC3-[3,4-diphenyl-2-[4-(2,3,6-triphenylphenyl)phenyl]phenyl]benzenethiol
SMILESSc1cccc(-c2ccc(-c3ccccc3)c(-c3ccccc3)c2-c2ccc(-c3c(-c4ccccc4)ccc(-c4ccccc4)c3-c3ccccc3)cc2)c1
InChIInChI=1S/C54H38S/c55-46-28-16-27-45(37-46)50-36-35-48(39-19-8-2-9-20-39)52(42-25-14-5-15-26-42)54(50)44-31-29-43(30-32-44)53-49(40-21-10-3-11-22-40)34-33-47(38-17-6-1-7-18-38)51(53)41-23-12-4-13-24-41/h1-37,55H
InChIKeyBIYYTKMWPWQIOL-UHFFFAOYSA-N
MW718.97 g/mol
LogP15.31
Rot. Bonds8

About 3-[3,4-diphenyl-2-[4-(2,3,6-triphenylphenyl)phenyl]phenyl]benzenethiol

3-[3,4-diphenyl-2-[4-(2,3,6-triphenylphenyl)phenyl]phenyl]benzenethiol (PubChem CID 70842936) has the molecular formula C54H38S and a molecular weight of 718.97 g/mol. Its IUPAC name is 3-[3,4-diphenyl-2-[4-(2,3,6-triphenylphenyl)phenyl]phenyl]benzenethiol.

Molecular Properties

Compound Name3-[3,4-diphenyl-2-[4-(2,3,6-triphenylphenyl)phenyl]phenyl]benzenethiol
PubChem CID70842936
Molecular FormulaC54H38S
Molecular Weight718.97 g/mol
Exact Mass718.27
IUPAC Name3-[3,4-diphenyl-2-[4-(2,3,6-triphenylphenyl)phenyl]phenyl]benzenethiol
SMILESSc1cccc(-c2ccc(-c3ccccc3)c(-c3ccccc3)c2-c2ccc(-c3c(-c4ccccc4)ccc(-c4ccccc4)c3-c3ccccc3)cc2)c1
InChIInChI=1S/C54H38S/c55-46-28-16-27-45(37-46)50-36-35-48(39-19-8-2-9-20-39)52(42-25-14-5-15-26-42)54(50)44-31-29-43(30-32-44)53-49(40-21-10-3-11-22-40)34-33-47(38-17-6-1-7-18-38)51(53)41-23-12-4-13-24-41/h1-37,55H
InChIKeyBIYYTKMWPWQIOL-UHFFFAOYSA-N
XLogP15.31
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.97
LogP ≤ 515.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,4-bis(4-methylphenyl)-2,3-diphenylbenzene
CID 123305097
ruthenium;(2,3,4-triphenylphenyl)phosphane
CID 161293596
3,4-diphenylbenzene-1,2-dithiol
CID 22227433
3-chlorobenzenethiol;2-phenylbenzenethiol
CID 18506692
1,2-di(azulen-1-yl)azulene
CID 91306184
2-(4-phenylphenyl)bicyclo[2.2.0]hexa-1,3,5-triene
CID 174878589
2-phenyl-1-(2-phenylazulen-1-yl)azulene
CID 177444827
1,2,3,4-tetraphenylbenzene;triazine
CID 175536377
2-[9,9-dimethyl-7-(2-phenylphenyl)fluoren-2-yl]-7-[7-(2,3-diphenylphenyl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluorene
CID 58881223
1-ethenyl-2,3-diphenyl-4-(3-phenylphenyl)benzene
CID 91153178
methane;1,2,3,4,5-pentakis-phenylbenzene;1,2,4,5-tetraphenylbenzene
CID 161142859
9-phenyl-10-[5-phenyl-8-[3-(4-phenylphenyl)phenyl]naphthalen-2-yl]anthracene
CID 144837443

Frequently Asked Questions

What is the IUPAC name of 3-[3,4-diphenyl-2-[4-(2,3,6-triphenylphenyl)phenyl]phenyl]benzenethiol?
The IUPAC name of 3-[3,4-diphenyl-2-[4-(2,3,6-triphenylphenyl)phenyl]phenyl]benzenethiol (CID 70842936) is 3-[3,4-diphenyl-2-[4-(2,3,6-triphenylphenyl)phenyl]phenyl]benzenethiol.
What is the SMILES notation for 3-[3,4-diphenyl-2-[4-(2,3,6-triphenylphenyl)phenyl]phenyl]benzenethiol?
The canonical SMILES for 3-[3,4-diphenyl-2-[4-(2,3,6-triphenylphenyl)phenyl]phenyl]benzenethiol is Sc1cccc(-c2ccc(-c3ccccc3)c(-c3ccccc3)c2-c2ccc(-c3c(-c4ccccc4)ccc(-c4ccccc4)c3-c3ccccc3)cc2)c1.
What is the InChIKey of 3-[3,4-diphenyl-2-[4-(2,3,6-triphenylphenyl)phenyl]phenyl]benzenethiol?
The InChIKey is BIYYTKMWPWQIOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H38S/c55-46-28-16-27-45(37-46)50-36-35-48(39-19-8-2-9-20-39)52(42-25-14-5-15-26-42)54(50)44-31-29-43(30-32-44)53-49(40-21-10-3-11-22-40)34-33-47(38-17-6-1-7-18-38)51(53)41-23-12-4-13-24-41/h1-37,55H.
What are the key properties of 3-[3,4-diphenyl-2-[4-(2,3,6-triphenylphenyl)phenyl]phenyl]benzenethiol?
3-[3,4-diphenyl-2-[4-(2,3,6-triphenylphenyl)phenyl]phenyl]benzenethiol has a molecular weight of 718.97 g/mol, XLogP of 15.31, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,4-diphenyl-2-[4-(2,3,6-triphenylphenyl)phenyl]phenyl]benzenethiol is sourced from PubChem (CID 70842936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).