2-(10-benzo[f][1]benzothiol-2-ylanthracen-9-yl)benzo[f][1]benzothiole

C38H22S2 — CID 135030438

IUPAC2-(10-benzo[f][1]benzothiol-2-ylanthracen-9-yl)benzo[f][1]benzothiole
SMILESc1ccc2cc3sc(-c4c5ccccc5c(-c5cc6cc7ccccc7cc6s5)c5ccccc45)cc3cc2c1
InChIInChI=1S/C38H22S2/c1-3-11-25-19-33-27(17-23(25)9-1)21-35(39-33)37-29-13-5-7-15-31(29)38(32-16-8-6-14-30(32)37)36-22-28-18-24-10-2-4-12-26(24)20-34(28)40-36/h1-22H
InChIKeyAAJUARAQSSLYNW-UHFFFAOYSA-N
MW542.73 g/mol
LogP12.06
Rot. Bonds2

About 2-(10-benzo[f][1]benzothiol-2-ylanthracen-9-yl)benzo[f][1]benzothiole

2-(10-benzo[f][1]benzothiol-2-ylanthracen-9-yl)benzo[f][1]benzothiole (PubChem CID 135030438) has the molecular formula C38H22S2 and a molecular weight of 542.73 g/mol. Its IUPAC name is 2-(10-benzo[f][1]benzothiol-2-ylanthracen-9-yl)benzo[f][1]benzothiole.

Molecular Properties

Compound Name2-(10-benzo[f][1]benzothiol-2-ylanthracen-9-yl)benzo[f][1]benzothiole
PubChem CID135030438
Molecular FormulaC38H22S2
Molecular Weight542.73 g/mol
Exact Mass542.12
IUPAC Name2-(10-benzo[f][1]benzothiol-2-ylanthracen-9-yl)benzo[f][1]benzothiole
SMILESc1ccc2cc3sc(-c4c5ccccc5c(-c5cc6cc7ccccc7cc6s5)c5ccccc45)cc3cc2c1
InChIInChI=1S/C38H22S2/c1-3-11-25-19-33-27(17-23(25)9-1)21-35(39-33)37-29-13-5-7-15-31(29)38(32-16-8-6-14-30(32)37)36-22-28-18-24-10-2-4-12-26(24)20-34(28)40-36/h1-22H
InChIKeyAAJUARAQSSLYNW-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

2-[13-(1-benzothiophen-2-yl)pentacen-6-yl]-1-benzothiophene
CID 86041165
2-[7-(1-benzothiophen-2-yl)benzo[a]anthracen-12-yl]-1-benzothiophene
CID 59601091
2-(12-benzo[g][1]benzothiol-2-yltetracen-5-yl)benzo[g][1]benzothiole
CID 58501127
7-phenyl-2-[2,3,5,6-tetrafluoro-4-(7-phenyl-[1]benzothiolo[5,6-f][1]benzothiol-2-yl)phenyl]-[1]benzothiolo[5,6-f][1]benzothiole
CID 170275022
2,6-bis(4-naphthalen-2-ylphenyl)thieno[2,3-f][1]benzothiole
CID 156519650
benzo[f][1]benzothiol-2-ol
CID 70996641
16,17,18,19-tetrafluoro-7-(2,3,4,5,6-pentafluorophenyl)-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15(20),16,18-decaene
CID 59741730
2,3-bis(1-benzothiophen-2-yl)cycloprop-2-en-1-one
CID 15515264
2-[2-([1]benzothiolo[3,2-b][1]benzothiol-2-yl)thieno[2,3-f][1]benzothiol-6-yl]-[1]benzothiolo[3,2-b][1]benzothiole
CID 156519656
6,16-bis[4-(4-phenylphenyl)phenyl]-5,11,17-trithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene
CID 164729603
7-fluoro-2-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(7-fluoro-[1]benzothiolo[6,5-f][1]benzothiol-2-yl)phenyl]phenyl]-[1]benzothiolo[6,5-f][1]benzothiole
CID 170275021
2-(2,6-dimethylphenyl)-1-benzothiophene
CID 641356

Frequently Asked Questions

What is the IUPAC name of 2-(10-benzo[f][1]benzothiol-2-ylanthracen-9-yl)benzo[f][1]benzothiole?
The IUPAC name of 2-(10-benzo[f][1]benzothiol-2-ylanthracen-9-yl)benzo[f][1]benzothiole (CID 135030438) is 2-(10-benzo[f][1]benzothiol-2-ylanthracen-9-yl)benzo[f][1]benzothiole.
What is the SMILES notation for 2-(10-benzo[f][1]benzothiol-2-ylanthracen-9-yl)benzo[f][1]benzothiole?
The canonical SMILES for 2-(10-benzo[f][1]benzothiol-2-ylanthracen-9-yl)benzo[f][1]benzothiole is c1ccc2cc3sc(-c4c5ccccc5c(-c5cc6cc7ccccc7cc6s5)c5ccccc45)cc3cc2c1.
What is the InChIKey of 2-(10-benzo[f][1]benzothiol-2-ylanthracen-9-yl)benzo[f][1]benzothiole?
The InChIKey is AAJUARAQSSLYNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H22S2/c1-3-11-25-19-33-27(17-23(25)9-1)21-35(39-33)37-29-13-5-7-15-31(29)38(32-16-8-6-14-30(32)37)36-22-28-18-24-10-2-4-12-26(24)20-34(28)40-36/h1-22H.
What are the key properties of 2-(10-benzo[f][1]benzothiol-2-ylanthracen-9-yl)benzo[f][1]benzothiole?
2-(10-benzo[f][1]benzothiol-2-ylanthracen-9-yl)benzo[f][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 2-(10-benzo[f][1]benzothiol-2-ylanthracen-9-yl)benzo[f][1]benzothiole is sourced from PubChem (CID 135030438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).