6-(10-naphthalen-1-ylanthracen-9-yl)-[1]benzothiolo[7,6-b][1]benzothiole

C38H22S2 — CID 176744116

IUPAC6-(10-naphthalen-1-ylanthracen-9-yl)-[1]benzothiolo[7,6-b][1]benzothiole
SMILESc1ccc2c(-c3c4ccccc4c(-c4cccc5sc6c(ccc7ccsc76)c45)c4ccccc34)cccc2c1
InChIInChI=1S/C38H22S2/c1-2-11-25-23(9-1)10-7-16-26(25)34-27-12-3-5-14-29(27)35(30-15-6-4-13-28(30)34)31-17-8-18-33-36(31)32-20-19-24-21-22-39-37(24)38(32)40-33/h1-22H
InChIKeyRJPGEQMLJDPLGI-UHFFFAOYSA-N
MW542.73 g/mol
LogP12.06
Rot. Bonds2

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

6-(10-naphthalen-1-ylanthracen-9-yl)-[1]benzothiolo[7,6-b][1]benzothiole (PubChem CID 176744116) has the molecular formula C38H22S2 and a molecular weight of 542.73 g/mol. Its IUPAC name is 6-(10-naphthalen-1-ylanthracen-9-yl)-[1]benzothiolo[7,6-b][1]benzothiole.

Molecular Properties

Compound Name6-(10-naphthalen-1-ylanthracen-9-yl)-[1]benzothiolo[7,6-b][1]benzothiole
PubChem CID176744116
Molecular FormulaC38H22S2
Molecular Weight542.73 g/mol
Exact Mass542.12
IUPAC Name6-(10-naphthalen-1-ylanthracen-9-yl)-[1]benzothiolo[7,6-b][1]benzothiole
SMILESc1ccc2c(-c3c4ccccc4c(-c4cccc5sc6c(ccc7ccsc76)c45)c4ccccc34)cccc2c1
InChIInChI=1S/C38H22S2/c1-2-11-25-23(9-1)10-7-16-26(25)34-27-12-3-5-14-29(27)35(30-15-6-4-13-28(30)34)31-17-8-18-33-36(31)32-20-19-24-21-22-39-37(24)38(32)40-33/h1-22H
InChIKeyRJPGEQMLJDPLGI-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

6-(10-naphthalen-1-ylanthracen-9-yl)-2,3-diphenyl-[1]benzothiolo[7,6-b][1]benzothiole
CID 176745068
7-(10-phenylanthracen-9-yl)-[1]benzothiolo[2,3-g][1]benzothiole
CID 176744457
1-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]-6-(10-phenylanthracen-9-yl)dibenzothiophene
CID 166706115
[1]benzothiolo[7,6-b][1]benzothiole
CID 13164288
1-(2-methyl-10-naphthalen-1-ylanthracen-9-yl)dibenzothiophene
CID 59195925
9-[4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]-12,15-dithiahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene
CID 130186377
7-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]naphtho[1,2-b][1]benzothiole
CID 164972796
4-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzothiole
CID 122426136
7-[10-[4-(2-phenanthren-9-ylphenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzothiole
CID 174273378
5-(10-naphthalen-2-ylanthracen-9-yl)-[1]benzothiolo[5,6-b][1]benzothiole
CID 176745123
8-(10-naphthalen-1-ylanthracen-9-yl)-[1]benzothiolo[7,6-b][1]benzofuran
CID 176744348
16-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene
CID 122426019

Frequently Asked Questions

What is the IUPAC name of 6-(10-naphthalen-1-ylanthracen-9-yl)-[1]benzothiolo[7,6-b][1]benzothiole?
The IUPAC name of 6-(10-naphthalen-1-ylanthracen-9-yl)-[1]benzothiolo[7,6-b][1]benzothiole (CID 176744116) is 6-(10-naphthalen-1-ylanthracen-9-yl)-[1]benzothiolo[7,6-b][1]benzothiole.
What is the SMILES notation for 6-(10-naphthalen-1-ylanthracen-9-yl)-[1]benzothiolo[7,6-b][1]benzothiole?
The canonical SMILES for 6-(10-naphthalen-1-ylanthracen-9-yl)-[1]benzothiolo[7,6-b][1]benzothiole is c1ccc2c(-c3c4ccccc4c(-c4cccc5sc6c(ccc7ccsc76)c45)c4ccccc34)cccc2c1.
What is the InChIKey of 6-(10-naphthalen-1-ylanthracen-9-yl)-[1]benzothiolo[7,6-b][1]benzothiole?
The InChIKey is RJPGEQMLJDPLGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H22S2/c1-2-11-25-23(9-1)10-7-16-26(25)34-27-12-3-5-14-29(27)35(30-15-6-4-13-28(30)34)31-17-8-18-33-36(31)32-20-19-24-21-22-39-37(24)38(32)40-33/h1-22H.
What are the key properties of 6-(10-naphthalen-1-ylanthracen-9-yl)-[1]benzothiolo[7,6-b][1]benzothiole?
6-(10-naphthalen-1-ylanthracen-9-yl)-[1]benzothiolo[7,6-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 6-(10-naphthalen-1-ylanthracen-9-yl)-[1]benzothiolo[7,6-b][1]benzothiole is sourced from PubChem (CID 176744116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).