1-phenyl-6-(6-phenylpyren-1-yl)sulfanylpyrene

C44H26S — CID 59557557

IUPAC1-phenyl-6-(6-phenylpyren-1-yl)sulfanylpyrene
SMILESc1ccc(-c2ccc3ccc4c(Sc5ccc6ccc7c(-c8ccccc8)ccc8ccc5c6c87)ccc5ccc2c3c54)cc1
InChIInChI=1S/C44H26S/c1-3-7-27(8-4-1)33-19-11-29-15-23-37-39(25-17-31-13-21-35(33)41(29)43(31)37)45-40-26-18-32-14-22-36-34(28-9-5-2-6-10-28)20-12-30-16-24-38(40)44(32)42(30)36/h1-26H
InChIKeyBLQPNOWAQNCDCO-UHFFFAOYSA-N
MW586.76 g/mol
LogP12.97
Rot. Bonds4

About 1-phenyl-6-(6-phenylpyren-1-yl)sulfanylpyrene

1-phenyl-6-(6-phenylpyren-1-yl)sulfanylpyrene (PubChem CID 59557557) has the molecular formula C44H26S and a molecular weight of 586.76 g/mol. Its IUPAC name is 1-phenyl-6-(6-phenylpyren-1-yl)sulfanylpyrene.

Molecular Properties

Compound Name1-phenyl-6-(6-phenylpyren-1-yl)sulfanylpyrene
PubChem CID59557557
Molecular FormulaC44H26S
Molecular Weight586.76 g/mol
Exact Mass586.18
IUPAC Name1-phenyl-6-(6-phenylpyren-1-yl)sulfanylpyrene
SMILESc1ccc(-c2ccc3ccc4c(Sc5ccc6ccc7c(-c8ccccc8)ccc8ccc5c6c87)ccc5ccc2c3c54)cc1
InChIInChI=1S/C44H26S/c1-3-7-27(8-4-1)33-19-11-29-15-23-37-39(25-17-31-13-21-35(33)41(29)43(31)37)45-40-26-18-32-14-22-36-34(28-9-5-2-6-10-28)20-12-30-16-24-38(40)44(32)42(30)36/h1-26H
InChIKeyBLQPNOWAQNCDCO-UHFFFAOYSA-N
XLogP12.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.76
LogP ≤ 512.97
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

1,3,6-tris(4-phenylphenyl)pyrene
CID 123689600
1,6-bis(3,5-diphenylphenyl)pyrene
CID 59133444
1-phenyl-6-(6-phenylpyren-1-yl)oxypyrene
CID 59557541
1-[4-(4-phenylphenyl)naphthalen-1-yl]pyrene
CID 156656874
1-[3-phenyl-4-(4-pyren-1-ylphenyl)phenyl]pyrene
CID 59775997
3-bromo-1,6-diphenylpyrene
CID 86668275
2-phenyl-9-(4-pyren-1-ylphenyl)-1,10-phenanthroline
CID 121460965
1-(2-phenyl-5-pyren-1-ylphenyl)pyrene
CID 156656853
6-(4-fluorophenyl)-1,3-diphenylpyrene
CID 90336828
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
4-phenylperylene-1,7-diol
CID 155755188
4-naphthalen-2-yl-1,6-diphenylpyrene
CID 167335387

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-6-(6-phenylpyren-1-yl)sulfanylpyrene?
The IUPAC name of 1-phenyl-6-(6-phenylpyren-1-yl)sulfanylpyrene (CID 59557557) is 1-phenyl-6-(6-phenylpyren-1-yl)sulfanylpyrene.
What is the SMILES notation for 1-phenyl-6-(6-phenylpyren-1-yl)sulfanylpyrene?
The canonical SMILES for 1-phenyl-6-(6-phenylpyren-1-yl)sulfanylpyrene is c1ccc(-c2ccc3ccc4c(Sc5ccc6ccc7c(-c8ccccc8)ccc8ccc5c6c87)ccc5ccc2c3c54)cc1.
What is the InChIKey of 1-phenyl-6-(6-phenylpyren-1-yl)sulfanylpyrene?
The InChIKey is BLQPNOWAQNCDCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26S/c1-3-7-27(8-4-1)33-19-11-29-15-23-37-39(25-17-31-13-21-35(33)41(29)43(31)37)45-40-26-18-32-14-22-36-34(28-9-5-2-6-10-28)20-12-30-16-24-38(40)44(32)42(30)36/h1-26H.
What are the key properties of 1-phenyl-6-(6-phenylpyren-1-yl)sulfanylpyrene?
1-phenyl-6-(6-phenylpyren-1-yl)sulfanylpyrene has a molecular weight of 586.76 g/mol, XLogP of 12.97, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-6-(6-phenylpyren-1-yl)sulfanylpyrene is sourced from PubChem (CID 59557557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).