5-[4-[4-(4-methylphenyl)phenyl]sulfanylphenyl]-1,2,8,9-tetrahydrobenzo[b][1]benzoborole

C31H27BS — CID 143423745

IUPAC5-[4-[4-(4-methylphenyl)phenyl]sulfanylphenyl]-1,2,8,9-tetrahydrobenzo[b][1]benzoborole
SMILESCc1ccc(-c2ccc(Sc3ccc(B4C5=C(CCC=C5)C5=C4C=CCC5)cc3)cc2)cc1
InChIInChI=1S/C31H27BS/c1-22-10-12-23(13-11-22)24-14-18-26(19-15-24)33-27-20-16-25(17-21-27)32-30-8-4-2-6-28(30)29-7-3-5-9-31(29)32/h4-5,8-21H,2-3,6-7H2,1H3
InChIKeyFOGUVXADFAGTLJ-UHFFFAOYSA-N
MW442.44 g/mol
LogP7.90
Rot. Bonds4

About 5-[4-[4-(4-methylphenyl)phenyl]sulfanylphenyl]-1,2,8,9-tetrahydrobenzo[b][1]benzoborole

5-[4-[4-(4-methylphenyl)phenyl]sulfanylphenyl]-1,2,8,9-tetrahydrobenzo[b][1]benzoborole (PubChem CID 143423745) has the molecular formula C31H27BS and a molecular weight of 442.44 g/mol. Its IUPAC name is 5-[4-[4-(4-methylphenyl)phenyl]sulfanylphenyl]-1,2,8,9-tetrahydrobenzo[b][1]benzoborole.

Molecular Properties

Compound Name5-[4-[4-(4-methylphenyl)phenyl]sulfanylphenyl]-1,2,8,9-tetrahydrobenzo[b][1]benzoborole
PubChem CID143423745
Molecular FormulaC31H27BS
Molecular Weight442.44 g/mol
Exact Mass442.19
IUPAC Name5-[4-[4-(4-methylphenyl)phenyl]sulfanylphenyl]-1,2,8,9-tetrahydrobenzo[b][1]benzoborole
SMILESCc1ccc(-c2ccc(Sc3ccc(B4C5=C(CCC=C5)C5=C4C=CCC5)cc3)cc2)cc1
InChIInChI=1S/C31H27BS/c1-22-10-12-23(13-11-22)24-14-18-26(19-15-24)33-27-20-16-25(17-21-27)32-30-8-4-2-6-28(30)29-7-3-5-9-31(29)32/h4-5,8-21H,2-3,6-7H2,1H3
InChIKeyFOGUVXADFAGTLJ-UHFFFAOYSA-N
XLogP7.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.44
LogP ≤ 57.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

ethane;1-methyl-4-(4-methylphenyl)sulfanylbenzene
CID 123790982
3-(4-methylphenyl)-4,5-dihydro-1H-indene
CID 57241660
4-methyl-1-(4-methylphenyl)sulfanylcyclohepta-1,3,5-triene
CID 144640370
5-(4-methylphenyl)sulfanylbenzene-1,3-diamine
CID 139969677
1-methyl-4-[4-(4-methylsulfanylphenyl)phenyl]benzene
CID 130214671
4-methyl-N-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]sulfanylphenyl]-N-(4-methylphenyl)aniline
CID 18996742
1-methyl-4-(2-phenylsulfanylcyclobuten-1-yl)benzene
CID 10377541
1,2-dimethyl-4-[4-(4-methylphenyl)sulfanylphenyl]sulfanylbenzene
CID 135192592
methane;bis(1-methyl-4-(4-methylphenoxy)benzene);bis(1-methyl-4-(4-methylphenyl)sulfanylbenzene)
CID 157430055
2'-(4-methylphenyl)spiro[1,2,5,6-tetrahydrofluorene-9,9'-fluorene]
CID 142508879
ethane;1-methyl-4-(5-methylcyclohexa-1,5-dien-1-yl)sulfanylbenzene
CID 142305547
6,9,9-trimethyl-3,4-dihydrofluorene
CID 144639578

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(4-methylphenyl)phenyl]sulfanylphenyl]-1,2,8,9-tetrahydrobenzo[b][1]benzoborole?
The IUPAC name of 5-[4-[4-(4-methylphenyl)phenyl]sulfanylphenyl]-1,2,8,9-tetrahydrobenzo[b][1]benzoborole (CID 143423745) is 5-[4-[4-(4-methylphenyl)phenyl]sulfanylphenyl]-1,2,8,9-tetrahydrobenzo[b][1]benzoborole.
What is the SMILES notation for 5-[4-[4-(4-methylphenyl)phenyl]sulfanylphenyl]-1,2,8,9-tetrahydrobenzo[b][1]benzoborole?
The canonical SMILES for 5-[4-[4-(4-methylphenyl)phenyl]sulfanylphenyl]-1,2,8,9-tetrahydrobenzo[b][1]benzoborole is Cc1ccc(-c2ccc(Sc3ccc(B4C5=C(CCC=C5)C5=C4C=CCC5)cc3)cc2)cc1.
What is the InChIKey of 5-[4-[4-(4-methylphenyl)phenyl]sulfanylphenyl]-1,2,8,9-tetrahydrobenzo[b][1]benzoborole?
The InChIKey is FOGUVXADFAGTLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27BS/c1-22-10-12-23(13-11-22)24-14-18-26(19-15-24)33-27-20-16-25(17-21-27)32-30-8-4-2-6-28(30)29-7-3-5-9-31(29)32/h4-5,8-21H,2-3,6-7H2,1H3.
What are the key properties of 5-[4-[4-(4-methylphenyl)phenyl]sulfanylphenyl]-1,2,8,9-tetrahydrobenzo[b][1]benzoborole?
5-[4-[4-(4-methylphenyl)phenyl]sulfanylphenyl]-1,2,8,9-tetrahydrobenzo[b][1]benzoborole has a molecular weight of 442.44 g/mol, XLogP of 7.90, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(4-methylphenyl)phenyl]sulfanylphenyl]-1,2,8,9-tetrahydrobenzo[b][1]benzoborole is sourced from PubChem (CID 143423745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).