1-(4-phenylphenyl)-3-triphenylen-1-yl-2-benzothiophene

C38H24S — CID 156553324

IUPAC1-(4-phenylphenyl)-3-triphenylen-1-yl-2-benzothiophene
SMILESc1ccc(-c2ccc(-c3sc(-c4cccc5c6ccccc6c6ccccc6c45)c4ccccc34)cc2)cc1
InChIInChI=1S/C38H24S/c1-2-11-25(12-3-1)26-21-23-27(24-22-26)37-33-17-8-9-18-34(33)38(39-37)35-20-10-19-32-30-14-5-4-13-28(30)29-15-6-7-16-31(29)36(32)35/h1-24H
InChIKeyMEIGYAUJRYFYJP-UHFFFAOYSA-N
MW512.68 g/mol
LogP11.36
Rot. Bonds3

About 1-(4-phenylphenyl)-3-triphenylen-1-yl-2-benzothiophene

1-(4-phenylphenyl)-3-triphenylen-1-yl-2-benzothiophene (PubChem CID 156553324) has the molecular formula C38H24S and a molecular weight of 512.68 g/mol. Its IUPAC name is 1-(4-phenylphenyl)-3-triphenylen-1-yl-2-benzothiophene.

Molecular Properties

Compound Name1-(4-phenylphenyl)-3-triphenylen-1-yl-2-benzothiophene
PubChem CID156553324
Molecular FormulaC38H24S
Molecular Weight512.68 g/mol
Exact Mass512.16
IUPAC Name1-(4-phenylphenyl)-3-triphenylen-1-yl-2-benzothiophene
SMILESc1ccc(-c2ccc(-c3sc(-c4cccc5c6ccccc6c6ccccc6c45)c4ccccc34)cc2)cc1
InChIInChI=1S/C38H24S/c1-2-11-25(12-3-1)26-21-23-27(24-22-26)37-33-17-8-9-18-34(33)38(39-37)35-20-10-19-32-30-14-5-4-13-28(30)29-15-6-7-16-31(29)36(32)35/h1-24H
InChIKeyMEIGYAUJRYFYJP-UHFFFAOYSA-N
XLogP11.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.68
LogP ≤ 511.36
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-(2,6-diphenylphenyl)-3-triphenylen-1-yl-2-benzothiophene
CID 156553113
1-(2-phenylphenyl)-3-(3-phenylphenyl)-2-benzothiophene
CID 156553110
1-(5-phenylnaphthalen-1-yl)-3-(2-phenylphenyl)-2-benzothiophene
CID 156552708
1-(5-methyl-2-phenylphenyl)-3-(4-phenylphenyl)-2-benzothiophene
CID 156553677
7,17,27-tris(4-phenylphenyl)heptacyclo[20.8.0.02,11.03,8.012,21.013,18.023,28]triaconta-1,3(8),4,6,9,11,13(18),14,16,19,21,23(28),24,26,29-pentadecaene
CID 139812806
1-(5,5-diphenylbenzo[b][1]benzosilol-1-yl)-3-phenyl-2-benzothiophene
CID 158775804
4-phenyl-N-(4-phenylphenyl)-N-[4-(3-triphenylen-1-ylphenyl)phenyl]aniline
CID 153357627
1-[2-[3-(2-phenylphenyl)-2-benzothiophen-1-yl]phenyl]dibenzofuran
CID 156553127
4-phenyl-3-(3-phenyl-2-benzothiophen-1-yl)pyridine
CID 156553424
4,6-di(triphenylen-1-yl)dibenzothiophene
CID 88552368
1-(2,4-diphenylthiophen-3-yl)-3-phenyl-2-benzothiophene
CID 156552741
2,5-dinaphthalen-1-yl-3,4-diphenylthiophene
CID 23626359

Frequently Asked Questions

What is the IUPAC name of 1-(4-phenylphenyl)-3-triphenylen-1-yl-2-benzothiophene?
The IUPAC name of 1-(4-phenylphenyl)-3-triphenylen-1-yl-2-benzothiophene (CID 156553324) is 1-(4-phenylphenyl)-3-triphenylen-1-yl-2-benzothiophene.
What is the SMILES notation for 1-(4-phenylphenyl)-3-triphenylen-1-yl-2-benzothiophene?
The canonical SMILES for 1-(4-phenylphenyl)-3-triphenylen-1-yl-2-benzothiophene is c1ccc(-c2ccc(-c3sc(-c4cccc5c6ccccc6c6ccccc6c45)c4ccccc34)cc2)cc1.
What is the InChIKey of 1-(4-phenylphenyl)-3-triphenylen-1-yl-2-benzothiophene?
The InChIKey is MEIGYAUJRYFYJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H24S/c1-2-11-25(12-3-1)26-21-23-27(24-22-26)37-33-17-8-9-18-34(33)38(39-37)35-20-10-19-32-30-14-5-4-13-28(30)29-15-6-7-16-31(29)36(32)35/h1-24H.
What are the key properties of 1-(4-phenylphenyl)-3-triphenylen-1-yl-2-benzothiophene?
1-(4-phenylphenyl)-3-triphenylen-1-yl-2-benzothiophene has a molecular weight of 512.68 g/mol, XLogP of 11.36, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-phenylphenyl)-3-triphenylen-1-yl-2-benzothiophene is sourced from PubChem (CID 156553324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).