2-[4-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]-1-benzothiophene

C44H28S — CID 59866469

IUPAC2-[4-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]-1-benzothiophene
SMILESc1cc(-c2cccc3ccccc23)cc(-c2c3ccccc3c(-c3ccc(-c4cc5ccccc5s4)cc3)c3ccccc23)c1
InChIInChI=1S/C44H28S/c1-3-16-35-29(11-1)13-10-21-36(35)32-14-9-15-34(27-32)44-39-19-6-4-17-37(39)43(38-18-5-7-20-40(38)44)31-25-23-30(24-26-31)42-28-33-12-2-8-22-41(33)45-42/h1-28H
InChIKeyQNUFVZRWFZMPEN-UHFFFAOYSA-N
MW588.78 g/mol
LogP13.03
Rot. Bonds4

About 2-[4-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]-1-benzothiophene

2-[4-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]-1-benzothiophene (PubChem CID 59866469) has the molecular formula C44H28S and a molecular weight of 588.78 g/mol. Its IUPAC name is 2-[4-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]-1-benzothiophene.

Molecular Properties

Compound Name2-[4-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]-1-benzothiophene
PubChem CID59866469
Molecular FormulaC44H28S
Molecular Weight588.78 g/mol
Exact Mass588.19
IUPAC Name2-[4-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]-1-benzothiophene
SMILESc1cc(-c2cccc3ccccc23)cc(-c2c3ccccc3c(-c3ccc(-c4cc5ccccc5s4)cc3)c3ccccc23)c1
InChIInChI=1S/C44H28S/c1-3-16-35-29(11-1)13-10-21-36(35)32-14-9-15-34(27-32)44-39-19-6-4-17-37(39)43(38-18-5-7-20-40(38)44)31-25-23-30(24-26-31)42-28-33-12-2-8-22-41(33)45-42/h1-28H
InChIKeyQNUFVZRWFZMPEN-UHFFFAOYSA-N
XLogP13.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.78
LogP ≤ 513.03
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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Related Compounds

4-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzothiole
CID 122426136
2-[4-(1-benzothiophen-2-yl)phenyl]-4-[4-(10-phenylanthracen-9-yl)phenyl]-6-(2-phenylphenyl)-1,3,5-triazine
CID 146183675
9-(4-naphthalen-1-ylphenyl)-10-[3-(4-naphthalen-1-ylphenyl)phenyl]anthracene
CID 58426694
2-naphthalen-1-yl-9,10-bis(3-naphthalen-1-ylphenyl)anthracene
CID 58323021
9-naphthalen-1-yl-10-[3-[3-[4-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]naphthalen-2-yl]phenyl]anthracene
CID 168786911
9-(4-naphthalen-1-ylphenyl)-10-(3-phenanthren-9-ylphenyl)anthracene
CID 58151254
2-[4-(1-benzothiophen-2-yl)phenyl]-5-(4-naphthalen-1-ylphenyl)furan
CID 143850854
9-(4-naphthalen-1-ylphenyl)-10-[3-(4-phenylphenyl)phenyl]anthracene
CID 144568905
9-[3-[3-(4-naphthalen-1-ylphenyl)phenyl]phenyl]-10-phenylanthracene
CID 123523837
2,9-dinaphthalen-1-yl-10-(3-naphthalen-1-ylphenyl)anthracene
CID 58322939
9-(4-naphthalen-1-ylphenyl)-10-[4-(3-phenylphenyl)phenyl]anthracene
CID 59398966
9-(3-naphthalen-1-ylphenyl)-10-[4-(1-phenylnaphthalen-2-yl)phenyl]anthracene
CID 59413134

Frequently Asked Questions

What is the IUPAC name of 2-[4-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]-1-benzothiophene?
The IUPAC name of 2-[4-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]-1-benzothiophene (CID 59866469) is 2-[4-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]-1-benzothiophene.
What is the SMILES notation for 2-[4-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]-1-benzothiophene?
The canonical SMILES for 2-[4-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]-1-benzothiophene is c1cc(-c2cccc3ccccc23)cc(-c2c3ccccc3c(-c3ccc(-c4cc5ccccc5s4)cc3)c3ccccc23)c1.
What is the InChIKey of 2-[4-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]-1-benzothiophene?
The InChIKey is QNUFVZRWFZMPEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28S/c1-3-16-35-29(11-1)13-10-21-36(35)32-14-9-15-34(27-32)44-39-19-6-4-17-37(39)43(38-18-5-7-20-40(38)44)31-25-23-30(24-26-31)42-28-33-12-2-8-22-41(33)45-42/h1-28H.
What are the key properties of 2-[4-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]-1-benzothiophene?
2-[4-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]-1-benzothiophene has a molecular weight of 588.78 g/mol, XLogP of 13.03, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]-1-benzothiophene is sourced from PubChem (CID 59866469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).