2-(7-dibenzothiophen-2-ylpyren-2-yl)dibenzothiophene

C40H22S2 — CID 139341252

IUPAC2-(7-dibenzothiophen-2-ylpyren-2-yl)dibenzothiophene
SMILESc1ccc2c(c1)sc1ccc(-c3cc4ccc5cc(-c6ccc7sc8ccccc8c7c6)cc6ccc(c3)c4c56)cc12
InChIInChI=1S/C40H22S2/c1-3-7-35-31(5-1)33-21-23(13-15-37(33)41-35)29-17-25-9-11-27-19-30(20-28-12-10-26(18-29)39(25)40(27)28)24-14-16-38-34(22-24)32-6-2-4-8-36(32)42-38/h1-22H
InChIKeyQVBDQKXFJGXXKQ-UHFFFAOYSA-N
MW566.75 g/mol
LogP12.65
Rot. Bonds2

About 2-(7-dibenzothiophen-2-ylpyren-2-yl)dibenzothiophene

2-(7-dibenzothiophen-2-ylpyren-2-yl)dibenzothiophene (PubChem CID 139341252) has the molecular formula C40H22S2 and a molecular weight of 566.75 g/mol. Its IUPAC name is 2-(7-dibenzothiophen-2-ylpyren-2-yl)dibenzothiophene.

Molecular Properties

Compound Name2-(7-dibenzothiophen-2-ylpyren-2-yl)dibenzothiophene
PubChem CID139341252
Molecular FormulaC40H22S2
Molecular Weight566.75 g/mol
Exact Mass566.12
IUPAC Name2-(7-dibenzothiophen-2-ylpyren-2-yl)dibenzothiophene
SMILESc1ccc2c(c1)sc1ccc(-c3cc4ccc5cc(-c6ccc7sc8ccccc8c7c6)cc6ccc(c3)c4c56)cc12
InChIInChI=1S/C40H22S2/c1-3-7-35-31(5-1)33-21-23(13-15-37(33)41-35)29-17-25-9-11-27-19-30(20-28-12-10-26(18-29)39(25)40(27)28)24-14-16-38-34(22-24)32-6-2-4-8-36(32)42-38/h1-22H
InChIKeyQVBDQKXFJGXXKQ-UHFFFAOYSA-N
XLogP12.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.75
LogP ≤ 512.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3-benzo[c]phenanthren-2-yl-5-dibenzothiophen-2-ylphenyl)dibenzothiophene
CID 121287508
2,8-dinaphthalen-2-yldibenzothiophene
CID 58971417
2-[6-(3,5-ditert-butylphenyl)anthracen-2-yl]dibenzothiophene
CID 90262322
[4-[4-(6-dibenzothiophen-2-ylnaphthalen-2-yl)phenyl]phenyl]-trimethylsilane
CID 171056497
2-(3-benzo[c]phenanthren-6-yl-5-dibenzothiophen-2-ylphenyl)dibenzothiophene
CID 121287495
2,8-bis(3-naphthalen-2-yl-5-phenylphenyl)dibenzothiophene
CID 58971382
4-[3,5-di(dibenzothiophen-2-yl)phenyl]-N,N-diphenylaniline
CID 121383193
N-naphthalen-2-yl-N-[6-(4-naphthalen-2-ylphenyl)naphthalen-2-yl]dibenzothiophen-2-amine
CID 174256490
N-(4-dibenzothiophen-2-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-4-(4-phenylphenyl)aniline
CID 137392916
2-[3-(3-triphenylen-2-ylphenyl)phenyl]dibenzothiophene
CID 90295288
2-[3-[7-(3-dibenzothiophen-2-ylphenyl)triphenylen-2-yl]phenyl]dibenzothiophene
CID 118490703
2-(4-iodophenyl)dibenzothiophene
CID 118465203

Frequently Asked Questions

What is the IUPAC name of 2-(7-dibenzothiophen-2-ylpyren-2-yl)dibenzothiophene?
The IUPAC name of 2-(7-dibenzothiophen-2-ylpyren-2-yl)dibenzothiophene (CID 139341252) is 2-(7-dibenzothiophen-2-ylpyren-2-yl)dibenzothiophene.
What is the SMILES notation for 2-(7-dibenzothiophen-2-ylpyren-2-yl)dibenzothiophene?
The canonical SMILES for 2-(7-dibenzothiophen-2-ylpyren-2-yl)dibenzothiophene is c1ccc2c(c1)sc1ccc(-c3cc4ccc5cc(-c6ccc7sc8ccccc8c7c6)cc6ccc(c3)c4c56)cc12.
What is the InChIKey of 2-(7-dibenzothiophen-2-ylpyren-2-yl)dibenzothiophene?
The InChIKey is QVBDQKXFJGXXKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H22S2/c1-3-7-35-31(5-1)33-21-23(13-15-37(33)41-35)29-17-25-9-11-27-19-30(20-28-12-10-26(18-29)39(25)40(27)28)24-14-16-38-34(22-24)32-6-2-4-8-36(32)42-38/h1-22H.
What are the key properties of 2-(7-dibenzothiophen-2-ylpyren-2-yl)dibenzothiophene?
2-(7-dibenzothiophen-2-ylpyren-2-yl)dibenzothiophene has a molecular weight of 566.75 g/mol, XLogP of 12.65, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-dibenzothiophen-2-ylpyren-2-yl)dibenzothiophene is sourced from PubChem (CID 139341252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).