5-(9-cyclohexa-2,4-dien-1-yl-10-phenylanthracen-2-yl)-1,2,4-triphenylbenzo[e][1]benzothiole

C56H38S — CID 143963714

IUPAC5-(9-cyclohexa-2,4-dien-1-yl-10-phenylanthracen-2-yl)-1,2,4-triphenylbenzo[e][1]benzothiole
SMILESC1=CCC(c2c3ccccc3c(-c3ccccc3)c3ccc(-c4c(-c5ccccc5)c5sc(-c6ccccc6)c(-c6ccccc6)c5c5ccccc45)cc23)C=C1
InChIInChI=1S/C56H38S/c1-6-20-37(21-7-1)49-43-30-16-17-31-44(43)50(38-22-8-2-9-23-38)48-36-42(34-35-47(48)49)51-45-32-18-19-33-46(45)54-53(40-26-12-4-13-27-40)55(41-28-14-5-15-29-41)57-56(54)52(51)39-24-10-3-11-25-39/h1-22,24-36,38H,23H2
InChIKeyQHFVTSOCITWXTI-UHFFFAOYSA-N
MW742.99 g/mol
LogP16.30
Rot. Bonds6

About 5-(9-cyclohexa-2,4-dien-1-yl-10-phenylanthracen-2-yl)-1,2,4-triphenylbenzo[e][1]benzothiole

5-(9-cyclohexa-2,4-dien-1-yl-10-phenylanthracen-2-yl)-1,2,4-triphenylbenzo[e][1]benzothiole (PubChem CID 143963714) has the molecular formula C56H38S and a molecular weight of 742.99 g/mol. Its IUPAC name is 5-(9-cyclohexa-2,4-dien-1-yl-10-phenylanthracen-2-yl)-1,2,4-triphenylbenzo[e][1]benzothiole.

Molecular Properties

Compound Name5-(9-cyclohexa-2,4-dien-1-yl-10-phenylanthracen-2-yl)-1,2,4-triphenylbenzo[e][1]benzothiole
PubChem CID143963714
Molecular FormulaC56H38S
Molecular Weight742.99 g/mol
Exact Mass742.27
IUPAC Name5-(9-cyclohexa-2,4-dien-1-yl-10-phenylanthracen-2-yl)-1,2,4-triphenylbenzo[e][1]benzothiole
SMILESC1=CCC(c2c3ccccc3c(-c3ccccc3)c3ccc(-c4c(-c5ccccc5)c5sc(-c6ccccc6)c(-c6ccccc6)c5c5ccccc45)cc23)C=C1
InChIInChI=1S/C56H38S/c1-6-20-37(21-7-1)49-43-30-16-17-31-44(43)50(38-22-8-2-9-23-38)48-36-42(34-35-47(48)49)51-45-32-18-19-33-46(45)54-53(40-26-12-4-13-27-40)55(41-28-14-5-15-29-41)57-56(54)52(51)39-24-10-3-11-25-39/h1-22,24-36,38H,23H2
InChIKeyQHFVTSOCITWXTI-UHFFFAOYSA-N
XLogP16.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.99
LogP ≤ 516.30
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

N-(4-carbazol-9-ylphenyl)-N-[4-(9-cyclohexa-2,4-dien-1-yl-10-phenylanthracen-2-yl)phenyl]-4-phenylaniline
CID 88572392
4-phenyl-N-(4-phenylphenyl)-N-[4-(1,2,4-triphenylbenzo[e][1]benzothiol-5-yl)phenyl]aniline
CID 58340488
1-(10-cyclohexa-2,4-dien-1-ylanthracen-9-yl)-9-(10-dibenzothiophen-2-ylanthracen-9-yl)dibenzofuran
CID 166689865
N,4-diphenyl-N-[4-[4-(1,4,5-triphenylbenzo[e][1]benzothiol-2-yl)phenyl]phenyl]aniline
CID 58340493
2-[9-[(1R)-cyclohexa-2,4-dien-1-yl]-10-(4-phenylphenyl)anthracen-2-yl]-1-phenylbenzimidazole
CID 155064850
6-[2-[2-(10-cyclohexa-2,4-dien-1-yl-9-phenylanthracen-2-yl)phenyl]phenyl]-9-phenylpyrido[2,3-b]indole
CID 137467005
6-cyclohexa-2,4-dien-1-yl-12-phenyl-2,8-bis[3-(trifluoromethyl)phenyl]-5,11-bis[4-[3-(trifluoromethyl)phenyl]phenyl]tetracene
CID 89278204
2-[6-(10-cyclohexa-2,4-dien-1-yl-9-phenylanthracen-2-yl)-3-pyridinyl]-3-methylquinoxaline
CID 163795489
2,3-diphenyl-7-(10-phenylanthracen-9-yl)-[1]benzothiolo[7,6-b][1]benzothiole
CID 176745026
12-cyclohexa-2,4-dien-1-yl-4-methyl-7-phenylbenzo[k]fluoranthene
CID 143872518
2-cyclohexa-2,4-dien-1-yl-5-phenyl-1-[10-phenyl-9-(4-phenylphenyl)anthracen-2-yl]pyrrole
CID 89144491
5-[10-(2,3-diphenyl-[1]benzothiolo[7,6-b][1]benzothiol-7-yl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran
CID 174266336

Frequently Asked Questions

What is the IUPAC name of 5-(9-cyclohexa-2,4-dien-1-yl-10-phenylanthracen-2-yl)-1,2,4-triphenylbenzo[e][1]benzothiole?
The IUPAC name of 5-(9-cyclohexa-2,4-dien-1-yl-10-phenylanthracen-2-yl)-1,2,4-triphenylbenzo[e][1]benzothiole (CID 143963714) is 5-(9-cyclohexa-2,4-dien-1-yl-10-phenylanthracen-2-yl)-1,2,4-triphenylbenzo[e][1]benzothiole.
What is the SMILES notation for 5-(9-cyclohexa-2,4-dien-1-yl-10-phenylanthracen-2-yl)-1,2,4-triphenylbenzo[e][1]benzothiole?
The canonical SMILES for 5-(9-cyclohexa-2,4-dien-1-yl-10-phenylanthracen-2-yl)-1,2,4-triphenylbenzo[e][1]benzothiole is C1=CCC(c2c3ccccc3c(-c3ccccc3)c3ccc(-c4c(-c5ccccc5)c5sc(-c6ccccc6)c(-c6ccccc6)c5c5ccccc45)cc23)C=C1.
What is the InChIKey of 5-(9-cyclohexa-2,4-dien-1-yl-10-phenylanthracen-2-yl)-1,2,4-triphenylbenzo[e][1]benzothiole?
The InChIKey is QHFVTSOCITWXTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H38S/c1-6-20-37(21-7-1)49-43-30-16-17-31-44(43)50(38-22-8-2-9-23-38)48-36-42(34-35-47(48)49)51-45-32-18-19-33-46(45)54-53(40-26-12-4-13-27-40)55(41-28-14-5-15-29-41)57-56(54)52(51)39-24-10-3-11-25-39/h1-22,24-36,38H,23H2.
What are the key properties of 5-(9-cyclohexa-2,4-dien-1-yl-10-phenylanthracen-2-yl)-1,2,4-triphenylbenzo[e][1]benzothiole?
5-(9-cyclohexa-2,4-dien-1-yl-10-phenylanthracen-2-yl)-1,2,4-triphenylbenzo[e][1]benzothiole has a molecular weight of 742.99 g/mol, XLogP of 16.30, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(9-cyclohexa-2,4-dien-1-yl-10-phenylanthracen-2-yl)-1,2,4-triphenylbenzo[e][1]benzothiole is sourced from PubChem (CID 143963714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).