2-anthracen-9-yl-5-[10-(4,6-diphenylhexan-2-yl)anthracen-9-yl]thiophene

C50H40S — CID 89126135

IUPAC2-anthracen-9-yl-5-[10-(4,6-diphenylhexan-2-yl)anthracen-9-yl]thiophene
SMILESCC(CC(CCc1ccccc1)c1ccccc1)c1c2ccccc2c(-c2ccc(-c3c4ccccc4cc4ccccc34)s2)c2ccccc12
InChIInChI=1S/C50H40S/c1-34(32-37(36-18-6-3-7-19-36)29-28-35-16-4-2-5-17-35)48-42-24-12-14-26-44(42)50(45-27-15-13-25-43(45)48)47-31-30-46(51-47)49-40-22-10-8-20-38(40)33-39-21-9-11-23-41(39)49/h2-27,30-31,33-34,37H,28-29,32H2,1H3
InChIKeyRWGXHTQHYKVDBF-UHFFFAOYSA-N
MW672.94 g/mol
LogP14.61
Rot. Bonds9

About 2-anthracen-9-yl-5-[10-(4,6-diphenylhexan-2-yl)anthracen-9-yl]thiophene

2-anthracen-9-yl-5-[10-(4,6-diphenylhexan-2-yl)anthracen-9-yl]thiophene (PubChem CID 89126135) has the molecular formula C50H40S and a molecular weight of 672.94 g/mol. Its IUPAC name is 2-anthracen-9-yl-5-[10-(4,6-diphenylhexan-2-yl)anthracen-9-yl]thiophene.

Molecular Properties

Compound Name2-anthracen-9-yl-5-[10-(4,6-diphenylhexan-2-yl)anthracen-9-yl]thiophene
PubChem CID89126135
Molecular FormulaC50H40S
Molecular Weight672.94 g/mol
Exact Mass672.29
IUPAC Name2-anthracen-9-yl-5-[10-(4,6-diphenylhexan-2-yl)anthracen-9-yl]thiophene
SMILESCC(CC(CCc1ccccc1)c1ccccc1)c1c2ccccc2c(-c2ccc(-c3c4ccccc4cc4ccccc34)s2)c2ccccc12
InChIInChI=1S/C50H40S/c1-34(32-37(36-18-6-3-7-19-36)29-28-35-16-4-2-5-17-35)48-42-24-12-14-26-44(42)50(45-27-15-13-25-43(45)48)47-31-30-46(51-47)49-40-22-10-8-20-38(40)33-39-21-9-11-23-41(39)49/h2-27,30-31,33-34,37H,28-29,32H2,1H3
InChIKeyRWGXHTQHYKVDBF-UHFFFAOYSA-N
XLogP14.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.94
LogP ≤ 514.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-anthracen-9-yl-5-[10-(4,6-diphenylhexan-2-yl)anthracen-9-yl]thiophene?
The IUPAC name of 2-anthracen-9-yl-5-[10-(4,6-diphenylhexan-2-yl)anthracen-9-yl]thiophene (CID 89126135) is 2-anthracen-9-yl-5-[10-(4,6-diphenylhexan-2-yl)anthracen-9-yl]thiophene.
What is the SMILES notation for 2-anthracen-9-yl-5-[10-(4,6-diphenylhexan-2-yl)anthracen-9-yl]thiophene?
The canonical SMILES for 2-anthracen-9-yl-5-[10-(4,6-diphenylhexan-2-yl)anthracen-9-yl]thiophene is CC(CC(CCc1ccccc1)c1ccccc1)c1c2ccccc2c(-c2ccc(-c3c4ccccc4cc4ccccc34)s2)c2ccccc12.
What is the InChIKey of 2-anthracen-9-yl-5-[10-(4,6-diphenylhexan-2-yl)anthracen-9-yl]thiophene?
The InChIKey is RWGXHTQHYKVDBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H40S/c1-34(32-37(36-18-6-3-7-19-36)29-28-35-16-4-2-5-17-35)48-42-24-12-14-26-44(42)50(45-27-15-13-25-43(45)48)47-31-30-46(51-47)49-40-22-10-8-20-38(40)33-39-21-9-11-23-41(39)49/h2-27,30-31,33-34,37H,28-29,32H2,1H3.
What are the key properties of 2-anthracen-9-yl-5-[10-(4,6-diphenylhexan-2-yl)anthracen-9-yl]thiophene?
2-anthracen-9-yl-5-[10-(4,6-diphenylhexan-2-yl)anthracen-9-yl]thiophene has a molecular weight of 672.94 g/mol, XLogP of 14.61, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anthracen-9-yl-5-[10-(4,6-diphenylhexan-2-yl)anthracen-9-yl]thiophene is sourced from PubChem (CID 89126135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).