5-(10-naphthalen-2-ylanthracen-9-yl)-[1]benzothiolo[5,6-b][1]benzothiole

C38H22S2 — CID 176745123

IUPAC5-(10-naphthalen-2-ylanthracen-9-yl)-[1]benzothiolo[5,6-b][1]benzothiole
SMILESc1ccc2cc(-c3c4ccccc4c(-c4cccc5sc6cc7ccsc7cc6c45)c4ccccc34)ccc2c1
InChIInChI=1S/C38H22S2/c1-2-9-24-20-26(17-16-23(24)8-1)36-27-10-3-5-12-29(27)37(30-13-6-4-11-28(30)36)31-14-7-15-33-38(31)32-22-34-25(18-19-39-34)21-35(32)40-33/h1-22H
InChIKeyGRDWVDLKDODNDV-UHFFFAOYSA-N
MW542.73 g/mol
LogP12.06
Rot. Bonds2

About 5-(10-naphthalen-2-ylanthracen-9-yl)-[1]benzothiolo[5,6-b][1]benzothiole

5-(10-naphthalen-2-ylanthracen-9-yl)-[1]benzothiolo[5,6-b][1]benzothiole (PubChem CID 176745123) has the molecular formula C38H22S2 and a molecular weight of 542.73 g/mol. Its IUPAC name is 5-(10-naphthalen-2-ylanthracen-9-yl)-[1]benzothiolo[5,6-b][1]benzothiole.

Molecular Properties

Compound Name5-(10-naphthalen-2-ylanthracen-9-yl)-[1]benzothiolo[5,6-b][1]benzothiole
PubChem CID176745123
Molecular FormulaC38H22S2
Molecular Weight542.73 g/mol
Exact Mass542.12
IUPAC Name5-(10-naphthalen-2-ylanthracen-9-yl)-[1]benzothiolo[5,6-b][1]benzothiole
SMILESc1ccc2cc(-c3c4ccccc4c(-c4cccc5sc6cc7ccsc7cc6c45)c4ccccc34)ccc2c1
InChIInChI=1S/C38H22S2/c1-2-9-24-20-26(17-16-23(24)8-1)36-27-10-3-5-12-29(27)37(30-13-6-4-11-28(30)36)31-14-7-15-33-38(31)32-22-34-25(18-19-39-34)21-35(32)40-33/h1-22H
InChIKeyGRDWVDLKDODNDV-UHFFFAOYSA-N
XLogP12.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.73
LogP ≤ 512.06
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-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzothiole
CID 176777531
1-[10-(6-deuterionaphthalen-2-yl)anthracen-9-yl]dibenzothiophene
CID 171449181
1-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]naphtho[2,3-b][1]benzothiole
CID 164779526
6-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]-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 122427490
1-[2-[10-(6-deuterionaphthalen-2-yl)anthracen-9-yl]phenyl]-7-phenyldibenzothiophene
CID 171449359
7-(10-naphthalen-2-ylanthracen-9-yl)-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene
CID 122415909
9-[10-(1,2-diphenyl-[1]benzothiolo[5,6-b][1]benzothiol-5-yl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran
CID 174266350
1-[4-[10-(6-deuterionaphthalen-2-yl)anthracen-9-yl]phenyl]-7-phenyldibenzothiophene
CID 171449571
12-(10-naphthalen-2-ylanthracen-9-yl)-3,14-dithiahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1,4,6,8,10,12,15,17,19,21,23-undecaene
CID 130190751
6-deuterio-1-[10-[2-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]dibenzothiophene
CID 171449697
1-(10-naphthalen-1-ylanthracen-9-yl)dibenzothiophene;2-(10-naphthalen-1-ylanthracen-9-yl)dibenzothiophene;3-(10-naphthalen-1-ylanthracen-9-yl)dibenzothiophene;4-(10-naphthalen-1-ylanthracen-9-yl)dibenzothiophene;4-(10-naphthalen-2-ylanthracen-9-yl)dibenzothiophene;1-[10-(4-phenylphenyl)anthracen-9-yl]dibenzothiophene;2-[10-(4-phenylphenyl)anthracen-9-yl]dibenzothiophene
CID 157305682
1-[4-[10-[3-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenyl]-7-phenyldibenzothiophene
CID 171449300

Frequently Asked Questions

What is the IUPAC name of 5-(10-naphthalen-2-ylanthracen-9-yl)-[1]benzothiolo[5,6-b][1]benzothiole?
The IUPAC name of 5-(10-naphthalen-2-ylanthracen-9-yl)-[1]benzothiolo[5,6-b][1]benzothiole (CID 176745123) is 5-(10-naphthalen-2-ylanthracen-9-yl)-[1]benzothiolo[5,6-b][1]benzothiole.
What is the SMILES notation for 5-(10-naphthalen-2-ylanthracen-9-yl)-[1]benzothiolo[5,6-b][1]benzothiole?
The canonical SMILES for 5-(10-naphthalen-2-ylanthracen-9-yl)-[1]benzothiolo[5,6-b][1]benzothiole is c1ccc2cc(-c3c4ccccc4c(-c4cccc5sc6cc7ccsc7cc6c45)c4ccccc34)ccc2c1.
What is the InChIKey of 5-(10-naphthalen-2-ylanthracen-9-yl)-[1]benzothiolo[5,6-b][1]benzothiole?
The InChIKey is GRDWVDLKDODNDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H22S2/c1-2-9-24-20-26(17-16-23(24)8-1)36-27-10-3-5-12-29(27)37(30-13-6-4-11-28(30)36)31-14-7-15-33-38(31)32-22-34-25(18-19-39-34)21-35(32)40-33/h1-22H.
What are the key properties of 5-(10-naphthalen-2-ylanthracen-9-yl)-[1]benzothiolo[5,6-b][1]benzothiole?
5-(10-naphthalen-2-ylanthracen-9-yl)-[1]benzothiolo[5,6-b][1]benzothiole has a molecular weight of 542.73 g/mol, XLogP of 12.06, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(10-naphthalen-2-ylanthracen-9-yl)-[1]benzothiolo[5,6-b][1]benzothiole is sourced from PubChem (CID 176745123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).