1-(4-triphenylen-2-ylphenyl)dibenzothiophene

C36H22S — CID 118231149

IUPAC1-(4-triphenylen-2-ylphenyl)dibenzothiophene
SMILESc1ccc2c(c1)sc1cccc(-c3ccc(-c4ccc5c6ccccc6c6ccccc6c5c4)cc3)c12
InChIInChI=1S/C36H22S/c1-2-10-29-27(8-1)28-9-3-4-11-30(28)33-22-25(20-21-31(29)33)23-16-18-24(19-17-23)26-13-7-15-35-36(26)32-12-5-6-14-34(32)37-35/h1-22H
InChIKeyKLPIOKSRXCIJRR-UHFFFAOYSA-N
MW486.64 g/mol
LogP10.85
Rot. Bonds2

About 1-(4-triphenylen-2-ylphenyl)dibenzothiophene

1-(4-triphenylen-2-ylphenyl)dibenzothiophene (PubChem CID 118231149) has the molecular formula C36H22S and a molecular weight of 486.64 g/mol. Its IUPAC name is 1-(4-triphenylen-2-ylphenyl)dibenzothiophene.

Molecular Properties

Compound Name1-(4-triphenylen-2-ylphenyl)dibenzothiophene
PubChem CID118231149
Molecular FormulaC36H22S
Molecular Weight486.64 g/mol
Exact Mass486.14
IUPAC Name1-(4-triphenylen-2-ylphenyl)dibenzothiophene
SMILESc1ccc2c(c1)sc1cccc(-c3ccc(-c4ccc5c6ccccc6c6ccccc6c5c4)cc3)c12
InChIInChI=1S/C36H22S/c1-2-10-29-27(8-1)28-9-3-4-11-30(28)33-22-25(20-21-31(29)33)23-16-18-24(19-17-23)26-13-7-15-35-36(26)32-12-5-6-14-34(32)37-35/h1-22H
InChIKeyKLPIOKSRXCIJRR-UHFFFAOYSA-N
XLogP10.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.64
LogP ≤ 510.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

1-(4-methylphenyl)-8-triphenylen-2-yldibenzothiophene
CID 145447926
2-dibenzothiophen-1-yl-4-phenyl-6-[4-(8-triphenylen-2-yldibenzothiophen-1-yl)phenyl]-1,3,5-triazine
CID 134199441
1-phenyldibenzothiophene;hydrobromide
CID 174679709
3-[5-(5-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23,25-tridecaenyl)naphthalen-1-yl]dibenzothiophene;3-[4-(5-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23,25-tridecaenyl)phenyl]dibenzothiophene;3-[4-(18-phenyl-5-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21,23,25-tridecaenyl)phenyl]dibenzothiophene
CID 161422968
3-dibenzothiophen-1-yl-1-[4-(3,4-diphenylphenyl)phenyl]dibenzothiophene
CID 165093475
2-dibenzothiophen-3-yl-4-phenyl-6-[4-(8-triphenylen-2-yldibenzothiophen-1-yl)phenyl]-1,3,5-triazine
CID 140946712
1-(4-fluorophenyl)dibenzothiophene
CID 21111722
2-dibenzothiophen-1-yl-4-phenyl-6-triphenylen-2-yl-1,3,5-triazine
CID 139305007
2-phenyl-8-[7-(8-phenyldibenzothiophen-2-yl)triphenylen-2-yl]dibenzothiophene
CID 144568506
2-dibenzothiophen-1-yl-4-(8-dibenzothiophen-1-yldibenzofuran-4-yl)-6-(4-triphenylen-2-ylphenyl)-1,3,5-triazine
CID 168908573
2,4-diphenyl-6-(7-triphenylen-2-yldibenzothiophen-1-yl)-1,3,5-triazine
CID 166952302
N-(4-dibenzothiophen-1-ylphenyl)-4-(3,4-diphenylphenyl)-N-phenylaniline
CID 164831978

Frequently Asked Questions

What is the IUPAC name of 1-(4-triphenylen-2-ylphenyl)dibenzothiophene?
The IUPAC name of 1-(4-triphenylen-2-ylphenyl)dibenzothiophene (CID 118231149) is 1-(4-triphenylen-2-ylphenyl)dibenzothiophene.
What is the SMILES notation for 1-(4-triphenylen-2-ylphenyl)dibenzothiophene?
The canonical SMILES for 1-(4-triphenylen-2-ylphenyl)dibenzothiophene is c1ccc2c(c1)sc1cccc(-c3ccc(-c4ccc5c6ccccc6c6ccccc6c5c4)cc3)c12.
What is the InChIKey of 1-(4-triphenylen-2-ylphenyl)dibenzothiophene?
The InChIKey is KLPIOKSRXCIJRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22S/c1-2-10-29-27(8-1)28-9-3-4-11-30(28)33-22-25(20-21-31(29)33)23-16-18-24(19-17-23)26-13-7-15-35-36(26)32-12-5-6-14-34(32)37-35/h1-22H.
What are the key properties of 1-(4-triphenylen-2-ylphenyl)dibenzothiophene?
1-(4-triphenylen-2-ylphenyl)dibenzothiophene has a molecular weight of 486.64 g/mol, XLogP of 10.85, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-triphenylen-2-ylphenyl)dibenzothiophene is sourced from PubChem (CID 118231149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).