4-(8-dibenzothiophen-4-yl-10-pyren-4-ylanthracen-1-yl)dibenzothiophene

C54H30S2 — CID 155334507

IUPAC4-(8-dibenzothiophen-4-yl-10-pyren-4-ylanthracen-1-yl)dibenzothiophene
SMILESc1cc2ccc3cccc4c(-c5c6cccc(-c7cccc8c7sc7ccccc78)c6cc6c(-c7cccc8c7sc7ccccc78)cccc56)cc(c1)c2c34
InChIInChI=1S/C54H30S2/c1-3-25-48-36(14-1)43-23-9-21-41(53(43)55-48)34-16-7-19-38-45(34)30-46-35(42-22-10-24-44-37-15-2-4-26-49(37)56-54(42)44)17-8-20-39(46)52(38)47-29-33-13-5-11-31-27-28-32-12-6-18-40(47)51(32)50(31)33/h1-30H
InChIKeyUSEPRWATXZJEAV-UHFFFAOYSA-N
MW742.97 g/mol
LogP16.63
Rot. Bonds3

About 4-(8-dibenzothiophen-4-yl-10-pyren-4-ylanthracen-1-yl)dibenzothiophene

4-(8-dibenzothiophen-4-yl-10-pyren-4-ylanthracen-1-yl)dibenzothiophene (PubChem CID 155334507) has the molecular formula C54H30S2 and a molecular weight of 742.97 g/mol. Its IUPAC name is 4-(8-dibenzothiophen-4-yl-10-pyren-4-ylanthracen-1-yl)dibenzothiophene.

Molecular Properties

Compound Name4-(8-dibenzothiophen-4-yl-10-pyren-4-ylanthracen-1-yl)dibenzothiophene
PubChem CID155334507
Molecular FormulaC54H30S2
Molecular Weight742.97 g/mol
Exact Mass742.18
IUPAC Name4-(8-dibenzothiophen-4-yl-10-pyren-4-ylanthracen-1-yl)dibenzothiophene
SMILESc1cc2ccc3cccc4c(-c5c6cccc(-c7cccc8c7sc7ccccc78)c6cc6c(-c7cccc8c7sc7ccccc78)cccc56)cc(c1)c2c34
InChIInChI=1S/C54H30S2/c1-3-25-48-36(14-1)43-23-9-21-41(53(43)55-48)34-16-7-19-38-45(34)30-46-35(42-22-10-24-44-37-15-2-4-26-49(37)56-54(42)44)17-8-20-39(46)52(38)47-29-33-13-5-11-31-27-28-32-12-6-18-40(47)51(32)50(31)33/h1-30H
InChIKeyUSEPRWATXZJEAV-UHFFFAOYSA-N
XLogP16.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.97
LogP ≤ 516.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

4-(5-dibenzothiophen-4-ylpyren-1-yl)dibenzothiophene
CID 176846423
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
4-(10-naphthalen-1-ylanthracen-9-yl)pyrene
CID 123502506
4-[8-dibenzothiophen-4-yl-10-(4-phenylphenyl)anthracen-1-yl]dibenzothiophene
CID 155333209
7,12-di(pyren-4-yl)benzo[k]fluoranthene
CID 123852618
4-[10-naphthalen-1-yl-9-(3-phenylphenyl)anthracen-1-yl]dibenzothiophene
CID 58323031
4-[7,12-bis(4-methylphenyl)benzo[k]fluoranthen-3-yl]-2-pyren-1-yldibenzothiophene
CID 90209705
4-[10-(2-naphthalen-2-ylphenyl)anthracen-9-yl]dibenzothiophene
CID 58536121
4-[10-(2-phenylphenyl)anthracen-9-yl]pyrene
CID 140784013
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
(6-dibenzothiophen-4-ylpyren-1-yl)boronic acid
CID 59758410
1-[8-dibenzothiophen-1-yl-10-(4-phenylphenyl)anthracen-1-yl]dibenzothiophene;4-[8-dibenzothiophen-4-yl-10-(4-phenylphenyl)anthracen-1-yl]dibenzothiophene
CID 157269152

Frequently Asked Questions

What is the IUPAC name of 4-(8-dibenzothiophen-4-yl-10-pyren-4-ylanthracen-1-yl)dibenzothiophene?
The IUPAC name of 4-(8-dibenzothiophen-4-yl-10-pyren-4-ylanthracen-1-yl)dibenzothiophene (CID 155334507) is 4-(8-dibenzothiophen-4-yl-10-pyren-4-ylanthracen-1-yl)dibenzothiophene.
What is the SMILES notation for 4-(8-dibenzothiophen-4-yl-10-pyren-4-ylanthracen-1-yl)dibenzothiophene?
The canonical SMILES for 4-(8-dibenzothiophen-4-yl-10-pyren-4-ylanthracen-1-yl)dibenzothiophene is c1cc2ccc3cccc4c(-c5c6cccc(-c7cccc8c7sc7ccccc78)c6cc6c(-c7cccc8c7sc7ccccc78)cccc56)cc(c1)c2c34.
What is the InChIKey of 4-(8-dibenzothiophen-4-yl-10-pyren-4-ylanthracen-1-yl)dibenzothiophene?
The InChIKey is USEPRWATXZJEAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H30S2/c1-3-25-48-36(14-1)43-23-9-21-41(53(43)55-48)34-16-7-19-38-45(34)30-46-35(42-22-10-24-44-37-15-2-4-26-49(37)56-54(42)44)17-8-20-39(46)52(38)47-29-33-13-5-11-31-27-28-32-12-6-18-40(47)51(32)50(31)33/h1-30H.
What are the key properties of 4-(8-dibenzothiophen-4-yl-10-pyren-4-ylanthracen-1-yl)dibenzothiophene?
4-(8-dibenzothiophen-4-yl-10-pyren-4-ylanthracen-1-yl)dibenzothiophene has a molecular weight of 742.97 g/mol, XLogP of 16.63, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8-dibenzothiophen-4-yl-10-pyren-4-ylanthracen-1-yl)dibenzothiophene is sourced from PubChem (CID 155334507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).