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

C50H28S — CID 59758451

IUPAC2-pyren-1-yl-8-(4-pyren-1-ylphenyl)dibenzothiophene
SMILESc1cc2ccc3ccc(-c4ccc(-c5ccc6sc7ccc(-c8ccc9ccc%10cccc%11ccc8c9c%10%11)cc7c6c5)cc4)c4ccc(c1)c2c34
InChIInChI=1S/C50H28S/c1-3-31-11-13-35-15-21-39(41-23-17-33(5-1)47(31)49(35)41)30-9-7-29(8-10-30)37-19-25-45-43(27-37)44-28-38(20-26-46(44)51-45)40-22-16-36-14-12-32-4-2-6-34-18-24-42(40)50(36)48(32)34/h1-28H
InChIKeyNGXDTFADERHFCL-UHFFFAOYSA-N
MW660.84 g/mol
LogP14.85
Rot. Bonds3

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

2-pyren-1-yl-8-(4-pyren-1-ylphenyl)dibenzothiophene (PubChem CID 59758451) has the molecular formula C50H28S and a molecular weight of 660.84 g/mol. Its IUPAC name is 2-pyren-1-yl-8-(4-pyren-1-ylphenyl)dibenzothiophene.

Molecular Properties

Compound Name2-pyren-1-yl-8-(4-pyren-1-ylphenyl)dibenzothiophene
PubChem CID59758451
Molecular FormulaC50H28S
Molecular Weight660.84 g/mol
Exact Mass660.19
IUPAC Name2-pyren-1-yl-8-(4-pyren-1-ylphenyl)dibenzothiophene
SMILESc1cc2ccc3ccc(-c4ccc(-c5ccc6sc7ccc(-c8ccc9ccc%10cccc%11ccc8c9c%10%11)cc7c6c5)cc4)c4ccc(c1)c2c34
InChIInChI=1S/C50H28S/c1-3-31-11-13-35-15-21-39(41-23-17-33(5-1)47(31)49(35)41)30-9-7-29(8-10-30)37-19-25-45-43(27-37)44-28-38(20-26-46(44)51-45)40-22-16-36-14-12-32-4-2-6-34-18-24-42(40)50(36)48(32)34/h1-28H
InChIKeyNGXDTFADERHFCL-UHFFFAOYSA-N
XLogP14.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.84
LogP ≤ 514.85
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-ylnaphthalen-1-yl)dibenzothiophene
CID 59758494
2-[3-(6-phenylpyren-1-yl)phenyl]dibenzothiophene
CID 59758526
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-(2-methyl-4-pyren-1-ylphenyl)dibenzothiophene
CID 59758502
3-pyren-1-yldibenzothiophene
CID 139479782
1-(6-pyren-1-ylphenanthren-3-yl)pyrene
CID 142721789
1-[3-[3-phenyl-5-(3-pyren-1-ylphenyl)phenyl]phenyl]pyrene;1-[4-[3-phenyl-5-(4-pyren-1-ylphenyl)phenyl]phenyl]pyrene;1-[3-[4-(3-pyren-1-ylphenyl)phenyl]phenyl]pyrene
CID 167610604
3-naphthalen-1-yl-7-pyren-1-yldibenzothiophene;3-naphthalen-2-yl-7-pyren-1-yldibenzothiophene;3-(2-phenylphenyl)-7-pyren-1-yldibenzothiophene;3-phenyl-7-(6-phenylpyren-1-yl)dibenzothiophene;3-phenyl-7-[4-(6-phenylpyren-1-yl)phenyl]dibenzothiophene;3-phenyl-7-(4-pyren-1-ylphenyl)dibenzothiophene
CID 158302671
1-[2-(4-pyren-1-ylphenyl)phenyl]pyrene;1-[3-(3-pyren-1-ylphenyl)phenyl]pyrene;1-[3-(4-pyren-1-ylphenyl)phenyl]pyrene
CID 161348592
1-[2,4,5-tri(pyren-1-yl)phenyl]pyrene;1-[4-[2,4,5-tris(4-pyren-1-ylphenyl)phenyl]phenyl]pyrene
CID 162207927
3,7-bis(6-naphthalen-2-ylpyren-1-yl)dibenzothiophene
CID 59758560

Frequently Asked Questions

What is the IUPAC name of 2-pyren-1-yl-8-(4-pyren-1-ylphenyl)dibenzothiophene?
The IUPAC name of 2-pyren-1-yl-8-(4-pyren-1-ylphenyl)dibenzothiophene (CID 59758451) is 2-pyren-1-yl-8-(4-pyren-1-ylphenyl)dibenzothiophene.
What is the SMILES notation for 2-pyren-1-yl-8-(4-pyren-1-ylphenyl)dibenzothiophene?
The canonical SMILES for 2-pyren-1-yl-8-(4-pyren-1-ylphenyl)dibenzothiophene is c1cc2ccc3ccc(-c4ccc(-c5ccc6sc7ccc(-c8ccc9ccc%10cccc%11ccc8c9c%10%11)cc7c6c5)cc4)c4ccc(c1)c2c34.
What is the InChIKey of 2-pyren-1-yl-8-(4-pyren-1-ylphenyl)dibenzothiophene?
The InChIKey is NGXDTFADERHFCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H28S/c1-3-31-11-13-35-15-21-39(41-23-17-33(5-1)47(31)49(35)41)30-9-7-29(8-10-30)37-19-25-45-43(27-37)44-28-38(20-26-46(44)51-45)40-22-16-36-14-12-32-4-2-6-34-18-24-42(40)50(36)48(32)34/h1-28H.
What are the key properties of 2-pyren-1-yl-8-(4-pyren-1-ylphenyl)dibenzothiophene?
2-pyren-1-yl-8-(4-pyren-1-ylphenyl)dibenzothiophene has a molecular weight of 660.84 g/mol, XLogP of 14.85, 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-ylphenyl)dibenzothiophene is sourced from PubChem (CID 59758451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).