4-(5-dibenzothiophen-4-ylpyren-1-yl)dibenzothiophene

C40H22S2 — CID 176846423

IUPAC4-(5-dibenzothiophen-4-ylpyren-1-yl)dibenzothiophene
SMILESc1ccc2c(c1)sc1c(-c3cc4ccc(-c5cccc6c5sc5ccccc56)c5ccc6cccc3c6c45)cccc12
InChIInChI=1S/C40H22S2/c1-3-16-35-26(9-1)31-13-6-12-30(39(31)41-35)25-20-19-24-22-34(28-11-5-8-23-18-21-29(25)38(24)37(23)28)33-15-7-14-32-27-10-2-4-17-36(27)42-40(32)33/h1-22H
InChIKeyKOZYYQOOGIJALT-UHFFFAOYSA-N
MW566.75 g/mol
LogP12.65
Rot. Bonds2

About 4-(5-dibenzothiophen-4-ylpyren-1-yl)dibenzothiophene

4-(5-dibenzothiophen-4-ylpyren-1-yl)dibenzothiophene (PubChem CID 176846423) has the molecular formula C40H22S2 and a molecular weight of 566.75 g/mol. Its IUPAC name is 4-(5-dibenzothiophen-4-ylpyren-1-yl)dibenzothiophene.

Molecular Properties

Compound Name4-(5-dibenzothiophen-4-ylpyren-1-yl)dibenzothiophene
PubChem CID176846423
Molecular FormulaC40H22S2
Molecular Weight566.75 g/mol
Exact Mass566.12
IUPAC Name4-(5-dibenzothiophen-4-ylpyren-1-yl)dibenzothiophene
SMILESc1ccc2c(c1)sc1c(-c3cc4ccc(-c5cccc6c5sc5ccccc56)c5ccc6cccc3c6c45)cccc12
InChIInChI=1S/C40H22S2/c1-3-16-35-26(9-1)31-13-6-12-30(39(31)41-35)25-20-19-24-22-34(28-11-5-8-23-18-21-29(25)38(24)37(23)28)33-15-7-14-32-27-10-2-4-17-36(27)42-40(32)33/h1-22H
InChIKeyKOZYYQOOGIJALT-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

4-(8-dibenzothiophen-4-yl-10-pyren-4-ylanthracen-1-yl)dibenzothiophene
CID 155334507
(6-dibenzothiophen-4-ylpyren-1-yl)boronic acid
CID 59758410
1-pyren-4-ylpyrene
CID 71343129
6-fluoranthen-3-yl-1-phenanthren-9-yldibenzothiophene
CID 129100809
N-pyren-1-yldibenzothiophen-4-amine
CID 137457081
9-[4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]-12,15-dithiahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene
CID 130186377
2-dibenzothiophen-4-yl-4-(4-naphthalen-1-ylnaphthalen-1-yl)-6-(4-phenanthren-9-ylnaphthalen-1-yl)-1,3,5-triazine
CID 155481026
16-dibenzothiophen-4-yl-9-phenyl-6,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene
CID 89309460
3-pyren-1-yldibenzothiophene
CID 139479782
3-dibenzothiophen-4-yl-9-(3-pyren-1-ylphenyl)carbazole
CID 87156414
4-(4-dibenzothiophen-4-ylnaphthalen-1-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
CID 177299145
6-[10-(2-dibenzothiophen-4-ylphenyl)anthracen-9-yl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene
CID 163948845

Frequently Asked Questions

What is the IUPAC name of 4-(5-dibenzothiophen-4-ylpyren-1-yl)dibenzothiophene?
The IUPAC name of 4-(5-dibenzothiophen-4-ylpyren-1-yl)dibenzothiophene (CID 176846423) is 4-(5-dibenzothiophen-4-ylpyren-1-yl)dibenzothiophene.
What is the SMILES notation for 4-(5-dibenzothiophen-4-ylpyren-1-yl)dibenzothiophene?
The canonical SMILES for 4-(5-dibenzothiophen-4-ylpyren-1-yl)dibenzothiophene is c1ccc2c(c1)sc1c(-c3cc4ccc(-c5cccc6c5sc5ccccc56)c5ccc6cccc3c6c45)cccc12.
What is the InChIKey of 4-(5-dibenzothiophen-4-ylpyren-1-yl)dibenzothiophene?
The InChIKey is KOZYYQOOGIJALT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H22S2/c1-3-16-35-26(9-1)31-13-6-12-30(39(31)41-35)25-20-19-24-22-34(28-11-5-8-23-18-21-29(25)38(24)37(23)28)33-15-7-14-32-27-10-2-4-17-36(27)42-40(32)33/h1-22H.
What are the key properties of 4-(5-dibenzothiophen-4-ylpyren-1-yl)dibenzothiophene?
4-(5-dibenzothiophen-4-ylpyren-1-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 4-(5-dibenzothiophen-4-ylpyren-1-yl)dibenzothiophene is sourced from PubChem (CID 176846423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).