7-(10-phenylanthracen-9-yl)-[1]benzothiolo[6,5-b][1]benzothiole

C34H20S2 — CID 176744739

IUPAC7-(10-phenylanthracen-9-yl)-[1]benzothiolo[6,5-b][1]benzothiole
SMILESc1ccc(-c2c3ccccc3c(-c3ccc4c(c3)sc3cc5sccc5cc34)c3ccccc23)cc1
InChIInChI=1S/C34H20S2/c1-2-8-21(9-3-1)33-25-10-4-6-12-27(25)34(28-13-7-5-11-26(28)33)23-14-15-24-29-18-22-16-17-35-30(22)20-32(29)36-31(24)19-23/h1-20H
InChIKeyHMVHETJUVSMBHD-UHFFFAOYSA-N
MW492.67 g/mol
LogP10.91
Rot. Bonds2

About 7-(10-phenylanthracen-9-yl)-[1]benzothiolo[6,5-b][1]benzothiole

7-(10-phenylanthracen-9-yl)-[1]benzothiolo[6,5-b][1]benzothiole (PubChem CID 176744739) has the molecular formula C34H20S2 and a molecular weight of 492.67 g/mol. Its IUPAC name is 7-(10-phenylanthracen-9-yl)-[1]benzothiolo[6,5-b][1]benzothiole.

Molecular Properties

Compound Name7-(10-phenylanthracen-9-yl)-[1]benzothiolo[6,5-b][1]benzothiole
PubChem CID176744739
Molecular FormulaC34H20S2
Molecular Weight492.67 g/mol
Exact Mass492.10
IUPAC Name7-(10-phenylanthracen-9-yl)-[1]benzothiolo[6,5-b][1]benzothiole
SMILESc1ccc(-c2c3ccccc3c(-c3ccc4c(c3)sc3cc5sccc5cc34)c3ccccc23)cc1
InChIInChI=1S/C34H20S2/c1-2-8-21(9-3-1)33-25-10-4-6-12-27(25)34(28-13-7-5-11-26(28)33)23-14-15-24-29-18-22-16-17-35-30(22)20-32(29)36-31(24)19-23/h1-20H
InChIKeyHMVHETJUVSMBHD-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

3-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzothiole
CID 118503674
19-[4-(10-phenylanthracen-9-yl)phenyl]-12,22-dithiahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16(21),17,19,23-undecaene
CID 130190833
7-(10-phenylanthracen-9-yl)-[1]benzothiolo[5,6-b][1]benzofuran
CID 176746075
2-(10-phenylanthracen-9-yl)naphtho[2,3-b][1]benzothiole
CID 118503421
3-[3-[10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzothiole
CID 118503677
3-[10-(10-dibenzothiophen-3-ylanthracen-9-yl)anthracen-9-yl]dibenzothiophene
CID 89273646
6-(10-phenylanthracen-9-yl)-[1]benzothiolo[5,6-b][1]benzofuran
CID 176744391
7-[3-(10-phenylanthracen-9-yl)phenyl]-12,22-dithiahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene
CID 130186265
7-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-10,14-dithiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaene
CID 122427036
2-(7-dibenzothiophen-2-yl-9,10-diphenylanthracen-2-yl)dibenzothiophene
CID 59745938
19-[3-(10-phenylanthracen-9-yl)phenyl]-12,22-dithiahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene
CID 130190851
2-naphtho[2,3-b][1]benzothiol-3-yl-5-(10-phenylanthracen-9-yl)pyridine
CID 142353458

Frequently Asked Questions

What is the IUPAC name of 7-(10-phenylanthracen-9-yl)-[1]benzothiolo[6,5-b][1]benzothiole?
The IUPAC name of 7-(10-phenylanthracen-9-yl)-[1]benzothiolo[6,5-b][1]benzothiole (CID 176744739) is 7-(10-phenylanthracen-9-yl)-[1]benzothiolo[6,5-b][1]benzothiole.
What is the SMILES notation for 7-(10-phenylanthracen-9-yl)-[1]benzothiolo[6,5-b][1]benzothiole?
The canonical SMILES for 7-(10-phenylanthracen-9-yl)-[1]benzothiolo[6,5-b][1]benzothiole is c1ccc(-c2c3ccccc3c(-c3ccc4c(c3)sc3cc5sccc5cc34)c3ccccc23)cc1.
What is the InChIKey of 7-(10-phenylanthracen-9-yl)-[1]benzothiolo[6,5-b][1]benzothiole?
The InChIKey is HMVHETJUVSMBHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H20S2/c1-2-8-21(9-3-1)33-25-10-4-6-12-27(25)34(28-13-7-5-11-26(28)33)23-14-15-24-29-18-22-16-17-35-30(22)20-32(29)36-31(24)19-23/h1-20H.
What are the key properties of 7-(10-phenylanthracen-9-yl)-[1]benzothiolo[6,5-b][1]benzothiole?
7-(10-phenylanthracen-9-yl)-[1]benzothiolo[6,5-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 7-(10-phenylanthracen-9-yl)-[1]benzothiolo[6,5-b][1]benzothiole is sourced from PubChem (CID 176744739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).