6-(9,10-diphenylanthracen-2-yl)-2,3-bis(4-methylphenyl)-1-benzothiophene

C48H34S — CID 59012338

IUPAC6-(9,10-diphenylanthracen-2-yl)-2,3-bis(4-methylphenyl)-1-benzothiophene
SMILESCc1ccc(-c2sc3cc(-c4ccc5c(-c6ccccc6)c6ccccc6c(-c6ccccc6)c5c4)ccc3c2-c2ccc(C)cc2)cc1
InChIInChI=1S/C48H34S/c1-31-17-21-35(22-18-31)47-42-28-26-38(30-44(42)49-48(47)36-23-19-32(2)20-24-36)37-25-27-41-43(29-37)46(34-13-7-4-8-14-34)40-16-10-9-15-39(40)45(41)33-11-5-3-6-12-33/h3-30H,1-2H3
InChIKeyUXMUHWHREQCSOU-UHFFFAOYSA-N
MW642.87 g/mol
LogP14.16
Rot. Bonds5

About 6-(9,10-diphenylanthracen-2-yl)-2,3-bis(4-methylphenyl)-1-benzothiophene

6-(9,10-diphenylanthracen-2-yl)-2,3-bis(4-methylphenyl)-1-benzothiophene (PubChem CID 59012338) has the molecular formula C48H34S and a molecular weight of 642.87 g/mol. Its IUPAC name is 6-(9,10-diphenylanthracen-2-yl)-2,3-bis(4-methylphenyl)-1-benzothiophene.

Molecular Properties

Compound Name6-(9,10-diphenylanthracen-2-yl)-2,3-bis(4-methylphenyl)-1-benzothiophene
PubChem CID59012338
Molecular FormulaC48H34S
Molecular Weight642.87 g/mol
Exact Mass642.24
IUPAC Name6-(9,10-diphenylanthracen-2-yl)-2,3-bis(4-methylphenyl)-1-benzothiophene
SMILESCc1ccc(-c2sc3cc(-c4ccc5c(-c6ccccc6)c6ccccc6c(-c6ccccc6)c5c4)ccc3c2-c2ccc(C)cc2)cc1
InChIInChI=1S/C48H34S/c1-31-17-21-35(22-18-31)47-42-28-26-38(30-44(42)49-48(47)36-23-19-32(2)20-24-36)37-25-27-41-43(29-37)46(34-13-7-4-8-14-34)40-16-10-9-15-39(40)45(41)33-11-5-3-6-12-33/h3-30H,1-2H3
InChIKeyUXMUHWHREQCSOU-UHFFFAOYSA-N
XLogP14.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.87
LogP ≤ 514.16
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

6-methyl-2,3-diphenyl-1-benzothiophene
CID 13027057
3,7-diphenyl-2,6-bis(4-phenylphenyl)thieno[2,3-f][1]benzothiole
CID 126653606
9-(4-methylphenyl)-10-phenylanthracene
CID 631292
6-[3-[3-[3-[3-(2,3-diphenyl-1-benzothiophen-7-yl)phenyl]-5-phenylphenyl]phenyl]phenyl]-2,3-diphenyl-1-benzothiophene
CID 58898587
2-(7-dibenzothiophen-2-yl-9,10-diphenylanthracen-2-yl)dibenzothiophene
CID 59745938
2,6,9,10-tetraphenylanthracene
CID 58645118
2,6,9,10-tetrakis(4-phenylphenyl)anthracene
CID 123923188
6-methoxy-2,3-diphenyl-1-benzothiophene
CID 13013583
2,3-diphenyl-7-(10-phenylanthracen-9-yl)-[1]benzothiolo[7,6-b][1]benzothiole
CID 176745026
2-(4-methylphenyl)-10-naphthalen-1-yl-9-phenylanthracene
CID 59766405
2-(4-methoxyphenyl)-3-(4-methylphenyl)-1-benzothiophene
CID 102299533
N-[4-[10-[4-(N-(2,3-diphenyl-1-benzothiophen-6-yl)-3-phenylanilino)phenyl]anthracen-9-yl]phenyl]-2,3-diphenyl-N-(3-phenylphenyl)-1-benzothiophen-6-amine;N-[4-[10-[4-(N-(2,3-diphenyl-1-benzothiophen-6-yl)-4-phenylanilino)phenyl]anthracen-9-yl]phenyl]-2,3-diphenyl-N-(4-phenylphenyl)-1-benzothiophen-6-amine;N-[4-[10-[4-(N-(2,3-diphenyl-1-benzothiophen-6-yl)-4-pyridin-4-ylanilino)phenyl]anthracen-9-yl]phenyl]-2,3-diphenyl-N-(4-pyridin-4-ylphenyl)-1-benzothiophen-6-amine
CID 158839674

Frequently Asked Questions

What is the IUPAC name of 6-(9,10-diphenylanthracen-2-yl)-2,3-bis(4-methylphenyl)-1-benzothiophene?
The IUPAC name of 6-(9,10-diphenylanthracen-2-yl)-2,3-bis(4-methylphenyl)-1-benzothiophene (CID 59012338) is 6-(9,10-diphenylanthracen-2-yl)-2,3-bis(4-methylphenyl)-1-benzothiophene.
What is the SMILES notation for 6-(9,10-diphenylanthracen-2-yl)-2,3-bis(4-methylphenyl)-1-benzothiophene?
The canonical SMILES for 6-(9,10-diphenylanthracen-2-yl)-2,3-bis(4-methylphenyl)-1-benzothiophene is Cc1ccc(-c2sc3cc(-c4ccc5c(-c6ccccc6)c6ccccc6c(-c6ccccc6)c5c4)ccc3c2-c2ccc(C)cc2)cc1.
What is the InChIKey of 6-(9,10-diphenylanthracen-2-yl)-2,3-bis(4-methylphenyl)-1-benzothiophene?
The InChIKey is UXMUHWHREQCSOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H34S/c1-31-17-21-35(22-18-31)47-42-28-26-38(30-44(42)49-48(47)36-23-19-32(2)20-24-36)37-25-27-41-43(29-37)46(34-13-7-4-8-14-34)40-16-10-9-15-39(40)45(41)33-11-5-3-6-12-33/h3-30H,1-2H3.
What are the key properties of 6-(9,10-diphenylanthracen-2-yl)-2,3-bis(4-methylphenyl)-1-benzothiophene?
6-(9,10-diphenylanthracen-2-yl)-2,3-bis(4-methylphenyl)-1-benzothiophene has a molecular weight of 642.87 g/mol, XLogP of 14.16, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(9,10-diphenylanthracen-2-yl)-2,3-bis(4-methylphenyl)-1-benzothiophene is sourced from PubChem (CID 59012338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).