2-pyren-1-yl-8-(4-pyren-1-ylnaphthalen-1-yl)dibenzothiophene

C54H30S — CID 59758494

IUPAC2-pyren-1-yl-8-(4-pyren-1-ylnaphthalen-1-yl)dibenzothiophene
SMILESc1cc2ccc3ccc(-c4ccc5sc6ccc(-c7ccc(-c8ccc9ccc%10cccc%11ccc8c9c%10%11)c8ccccc78)cc6c5c4)c4ccc(c1)c2c34
InChIInChI=1S/C54H30S/c1-2-10-42-41(9-1)39(25-26-43(42)44-22-16-36-14-12-32-6-4-8-34-18-24-46(44)54(36)52(32)34)37-19-27-49-47(29-37)48-30-38(20-28-50(48)55-49)40-21-15-35-13-11-31-5-3-7-33-17-23-45(40)53(35)51(31)33/h1-30H
InChIKeyOKZZTBSKBXTBAW-UHFFFAOYSA-N
MW710.90 g/mol
LogP16.00
Rot. Bonds3

About 2-pyren-1-yl-8-(4-pyren-1-ylnaphthalen-1-yl)dibenzothiophene

2-pyren-1-yl-8-(4-pyren-1-ylnaphthalen-1-yl)dibenzothiophene (PubChem CID 59758494) has the molecular formula C54H30S and a molecular weight of 710.90 g/mol. Its IUPAC name is 2-pyren-1-yl-8-(4-pyren-1-ylnaphthalen-1-yl)dibenzothiophene.

Molecular Properties

Compound Name2-pyren-1-yl-8-(4-pyren-1-ylnaphthalen-1-yl)dibenzothiophene
PubChem CID59758494
Molecular FormulaC54H30S
Molecular Weight710.90 g/mol
Exact Mass710.21
IUPAC Name2-pyren-1-yl-8-(4-pyren-1-ylnaphthalen-1-yl)dibenzothiophene
SMILESc1cc2ccc3ccc(-c4ccc5sc6ccc(-c7ccc(-c8ccc9ccc%10cccc%11ccc8c9c%10%11)c8ccccc78)cc6c5c4)c4ccc(c1)c2c34
InChIInChI=1S/C54H30S/c1-2-10-42-41(9-1)39(25-26-43(42)44-22-16-36-14-12-32-6-4-8-34-18-24-46(44)54(36)52(32)34)37-19-27-49-47(29-37)48-30-38(20-28-50(48)55-49)40-21-15-35-13-11-31-5-3-7-33-17-23-45(40)53(35)51(31)33/h1-30H
InChIKeyOKZZTBSKBXTBAW-UHFFFAOYSA-N
XLogP16.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.90
LogP ≤ 516.00
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

2-(6-phenylpyren-1-yl)-8-pyren-1-yldibenzothiophene
CID 59758450
2-pyren-1-yl-8-(4-pyren-1-ylphenyl)dibenzothiophene
CID 59758451
2-(2-methyl-4-pyren-1-ylphenyl)dibenzothiophene
CID 59758502
3-pyren-1-yldibenzothiophene
CID 139479782
2-(6-dibenzothiophen-2-yl-3,8-diphenylpyren-1-yl)dibenzothiophene;2-[3,6-di(dibenzothiophen-2-yl)-8-dibenzothiophen-3-ylpyren-1-yl]dibenzothiophene;3,7-di(pyren-1-yl)dibenzothiophene
CID 158188631
2-[3-(6-phenylpyren-1-yl)phenyl]dibenzothiophene
CID 59758526
1-(6-pyren-1-ylphenanthren-3-yl)pyrene
CID 142721789
3,7-bis(6-naphthalen-2-ylpyren-1-yl)dibenzothiophene
CID 59758560
1-[2-(2-naphthalen-1-yl-5-pyren-1-ylphenyl)phenyl]pyrene
CID 169303134
1-[4-(4-phenylphenyl)naphthalen-1-yl]pyrene
CID 156656874
4-pyren-1-yltetracyclo[6.6.2.02,7.09,14]hexadeca-1(15),2(7),3,5,8(16),9,11,13-octaene-15,16-diol
CID 123745545
4-naphtho[2,1-b][1]benzothiol-10-yl-1-pyren-1-ylnaphtho[2,3-b][1]benzofuran
CID 170940458

Frequently Asked Questions

What is the IUPAC name of 2-pyren-1-yl-8-(4-pyren-1-ylnaphthalen-1-yl)dibenzothiophene?
The IUPAC name of 2-pyren-1-yl-8-(4-pyren-1-ylnaphthalen-1-yl)dibenzothiophene (CID 59758494) is 2-pyren-1-yl-8-(4-pyren-1-ylnaphthalen-1-yl)dibenzothiophene.
What is the SMILES notation for 2-pyren-1-yl-8-(4-pyren-1-ylnaphthalen-1-yl)dibenzothiophene?
The canonical SMILES for 2-pyren-1-yl-8-(4-pyren-1-ylnaphthalen-1-yl)dibenzothiophene is c1cc2ccc3ccc(-c4ccc5sc6ccc(-c7ccc(-c8ccc9ccc%10cccc%11ccc8c9c%10%11)c8ccccc78)cc6c5c4)c4ccc(c1)c2c34.
What is the InChIKey of 2-pyren-1-yl-8-(4-pyren-1-ylnaphthalen-1-yl)dibenzothiophene?
The InChIKey is OKZZTBSKBXTBAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H30S/c1-2-10-42-41(9-1)39(25-26-43(42)44-22-16-36-14-12-32-6-4-8-34-18-24-46(44)54(36)52(32)34)37-19-27-49-47(29-37)48-30-38(20-28-50(48)55-49)40-21-15-35-13-11-31-5-3-7-33-17-23-45(40)53(35)51(31)33/h1-30H.
What are the key properties of 2-pyren-1-yl-8-(4-pyren-1-ylnaphthalen-1-yl)dibenzothiophene?
2-pyren-1-yl-8-(4-pyren-1-ylnaphthalen-1-yl)dibenzothiophene has a molecular weight of 710.90 g/mol, XLogP of 16.00, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyren-1-yl-8-(4-pyren-1-ylnaphthalen-1-yl)dibenzothiophene is sourced from PubChem (CID 59758494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).