1-(10-phenylanthracen-9-yl)-[1]benzothiolo[2,3-b][1]benzothiole

C34H20S2 — CID 166872383

IUPAC1-(10-phenylanthracen-9-yl)-[1]benzothiolo[2,3-b][1]benzothiole
SMILESc1ccc(-c2c3ccccc3c(-c3cccc4sc5sc6ccccc6c5c34)c3ccccc23)cc1
InChIInChI=1S/C34H20S2/c1-2-11-21(12-3-1)30-22-13-4-6-15-24(22)31(25-16-7-5-14-23(25)30)27-18-10-20-29-32(27)33-26-17-8-9-19-28(26)35-34(33)36-29/h1-20H
InChIKeyRIGKPIAIFLWAAA-UHFFFAOYSA-N
MW492.67 g/mol
LogP10.91
Rot. Bonds2

About 1-(10-phenylanthracen-9-yl)-[1]benzothiolo[2,3-b][1]benzothiole

1-(10-phenylanthracen-9-yl)-[1]benzothiolo[2,3-b][1]benzothiole (PubChem CID 166872383) has the molecular formula C34H20S2 and a molecular weight of 492.67 g/mol. Its IUPAC name is 1-(10-phenylanthracen-9-yl)-[1]benzothiolo[2,3-b][1]benzothiole.

Molecular Properties

Compound Name1-(10-phenylanthracen-9-yl)-[1]benzothiolo[2,3-b][1]benzothiole
PubChem CID166872383
Molecular FormulaC34H20S2
Molecular Weight492.67 g/mol
Exact Mass492.10
IUPAC Name1-(10-phenylanthracen-9-yl)-[1]benzothiolo[2,3-b][1]benzothiole
SMILESc1ccc(-c2c3ccccc3c(-c3cccc4sc5sc6ccccc6c5c34)c3ccccc23)cc1
InChIInChI=1S/C34H20S2/c1-2-11-21(12-3-1)30-22-13-4-6-15-24(22)31(25-16-7-5-14-23(25)30)27-18-10-20-29-32(27)33-26-17-8-9-19-28(26)35-34(33)36-29/h1-20H
InChIKeyRIGKPIAIFLWAAA-UHFFFAOYSA-N
XLogP10.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.67
LogP ≤ 510.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-phenyl-2-[10-(4-phenylphenyl)anthracen-9-yl]dibenzothiophene
CID 174292374
1-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]-6-(10-phenylanthracen-9-yl)dibenzothiophene
CID 166706115
2-dibenzothiophen-1-yl-5-(10-phenylanthracen-9-yl)pyridine
CID 142353643
5-[10-(4-phenylphenyl)anthracen-9-yl]naphtho[2,1-b][1]benzothiole
CID 122426465
1-phenyldibenzothiophene;hydrobromide
CID 174679709
3-[5-(10-phenylanthracen-9-yl)naphthalen-1-yl]dibenzothiophene
CID 118516709
1-[8-dibenzothiophen-1-yl-10-(4-phenylphenyl)anthracen-1-yl]dibenzothiophene;4-[8-dibenzothiophen-4-yl-10-(4-phenylphenyl)anthracen-1-yl]dibenzothiophene
CID 157269152
6-[3-(10-phenylanthracen-9-yl)phenyl]-9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 122426392
1-[10-(6-deuterionaphthalen-2-yl)anthracen-9-yl]dibenzothiophene
CID 171449181
5-(10-dibenzothiophen-1-ylanthracen-9-yl)-9-oxa-14-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 153314455
4-(9,10-diphenylanthracen-1-yl)dibenzothiophene
CID 58323324
1-(2-phenyl-6-triphenylen-1-ylphenyl)dibenzothiophene
CID 166134859

Frequently Asked Questions

What is the IUPAC name of 1-(10-phenylanthracen-9-yl)-[1]benzothiolo[2,3-b][1]benzothiole?
The IUPAC name of 1-(10-phenylanthracen-9-yl)-[1]benzothiolo[2,3-b][1]benzothiole (CID 166872383) is 1-(10-phenylanthracen-9-yl)-[1]benzothiolo[2,3-b][1]benzothiole.
What is the SMILES notation for 1-(10-phenylanthracen-9-yl)-[1]benzothiolo[2,3-b][1]benzothiole?
The canonical SMILES for 1-(10-phenylanthracen-9-yl)-[1]benzothiolo[2,3-b][1]benzothiole is c1ccc(-c2c3ccccc3c(-c3cccc4sc5sc6ccccc6c5c34)c3ccccc23)cc1.
What is the InChIKey of 1-(10-phenylanthracen-9-yl)-[1]benzothiolo[2,3-b][1]benzothiole?
The InChIKey is RIGKPIAIFLWAAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H20S2/c1-2-11-21(12-3-1)30-22-13-4-6-15-24(22)31(25-16-7-5-14-23(25)30)27-18-10-20-29-32(27)33-26-17-8-9-19-28(26)35-34(33)36-29/h1-20H.
What are the key properties of 1-(10-phenylanthracen-9-yl)-[1]benzothiolo[2,3-b][1]benzothiole?
1-(10-phenylanthracen-9-yl)-[1]benzothiolo[2,3-b][1]benzothiole has a molecular weight of 492.67 g/mol, XLogP of 10.91, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(10-phenylanthracen-9-yl)-[1]benzothiolo[2,3-b][1]benzothiole is sourced from PubChem (CID 166872383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).