4,6-di(triphenylen-1-yl)dibenzothiophene

C48H28S — CID 88552368

IUPAC4,6-di(triphenylen-1-yl)dibenzothiophene
SMILESc1cc(-c2cccc3c4ccccc4c4ccccc4c23)c2sc3c(-c4cccc5c6ccccc6c6ccccc6c45)cccc3c2c1
InChIInChI=1S/C48H28S/c1-3-15-33-29(13-1)31-17-5-7-19-35(31)45-37(33)21-9-23-39(45)41-25-11-27-43-44-28-12-26-42(48(44)49-47(41)43)40-24-10-22-38-34-16-4-2-14-30(34)32-18-6-8-20-36(32)46(38)40/h1-28H
InChIKeyKEMBNVBRGQXIAI-UHFFFAOYSA-N
MW636.82 g/mol
LogP14.31
Rot. Bonds2

About 4,6-di(triphenylen-1-yl)dibenzothiophene

4,6-di(triphenylen-1-yl)dibenzothiophene (PubChem CID 88552368) has the molecular formula C48H28S and a molecular weight of 636.82 g/mol. Its IUPAC name is 4,6-di(triphenylen-1-yl)dibenzothiophene.

Molecular Properties

Compound Name4,6-di(triphenylen-1-yl)dibenzothiophene
PubChem CID88552368
Molecular FormulaC48H28S
Molecular Weight636.82 g/mol
Exact Mass636.19
IUPAC Name4,6-di(triphenylen-1-yl)dibenzothiophene
SMILESc1cc(-c2cccc3c4ccccc4c4ccccc4c23)c2sc3c(-c4cccc5c6ccccc6c6ccccc6c45)cccc3c2c1
InChIInChI=1S/C48H28S/c1-3-15-33-29(13-1)31-17-5-7-19-35(31)45-37(33)21-9-23-39(45)41-25-11-27-43-44-28-12-26-42(48(44)49-47(41)43)40-24-10-22-38-34-16-4-2-14-30(34)32-18-6-8-20-36(32)46(38)40/h1-28H
InChIKeyKEMBNVBRGQXIAI-UHFFFAOYSA-N
XLogP14.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.82
LogP ≤ 514.31
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-(6-bromodibenzothiophen-4-yl)dibenzofuran
CID 163710635
1-(2-bromophenyl)triphenylene
CID 134258474
4,6-bis(4-dibenzothiophen-4-ylphenyl)dibenzothiophene
CID 118439385
4-[2-(4-phenylphenyl)phenyl]-6-triphenylen-2-yldibenzothiophene
CID 118349952
4-(9,10-diphenylanthracen-1-yl)dibenzothiophene
CID 58323324
4-phenyl-6-[5-[3-(6-triphenylen-2-yldibenzothiophen-4-yl)phenyl]triphenylen-2-yl]dibenzofuran
CID 123691716
6-(2-phenylphenyl)-N,N-bis[4-(2-phenylphenyl)phenyl]dibenzothiophen-4-amine
CID 164744422
2,4-di(dibenzothiophen-4-yl)-6-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-1,3,5-triazine
CID 137393507
10-(6-phenyldibenzothiophen-4-yl)benzo[h]quinoline
CID 146300857
2-dibenzothiophen-4-ylaniline
CID 58050240
4-[10-(17-pentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(21),2,4,6,8,10,12,14(22),15,17,19-undecaenyl)anthracen-9-yl]dibenzothiophene
CID 155475534
2-(9-dibenzothiophen-4-yldibenzothiophen-4-yl)-4,6-diphenyl-1,3,5-triazine
CID 166953027

Frequently Asked Questions

What is the IUPAC name of 4,6-di(triphenylen-1-yl)dibenzothiophene?
The IUPAC name of 4,6-di(triphenylen-1-yl)dibenzothiophene (CID 88552368) is 4,6-di(triphenylen-1-yl)dibenzothiophene.
What is the SMILES notation for 4,6-di(triphenylen-1-yl)dibenzothiophene?
The canonical SMILES for 4,6-di(triphenylen-1-yl)dibenzothiophene is c1cc(-c2cccc3c4ccccc4c4ccccc4c23)c2sc3c(-c4cccc5c6ccccc6c6ccccc6c45)cccc3c2c1.
What is the InChIKey of 4,6-di(triphenylen-1-yl)dibenzothiophene?
The InChIKey is KEMBNVBRGQXIAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28S/c1-3-15-33-29(13-1)31-17-5-7-19-35(31)45-37(33)21-9-23-39(45)41-25-11-27-43-44-28-12-26-42(48(44)49-47(41)43)40-24-10-22-38-34-16-4-2-14-30(34)32-18-6-8-20-36(32)46(38)40/h1-28H.
What are the key properties of 4,6-di(triphenylen-1-yl)dibenzothiophene?
4,6-di(triphenylen-1-yl)dibenzothiophene has a molecular weight of 636.82 g/mol, XLogP of 14.31, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-di(triphenylen-1-yl)dibenzothiophene is sourced from PubChem (CID 88552368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).