2-(12-benzo[g][1]benzothiol-2-yltetracen-5-yl)benzo[g][1]benzothiole

C42H24S2 — CID 58501127

IUPAC2-(12-benzo[g][1]benzothiol-2-yltetracen-5-yl)benzo[g][1]benzothiole
SMILESc1ccc2cc3c(-c4cc5ccc6ccccc6c5s4)c4ccccc4c(-c4cc5ccc6ccccc6c5s4)c3cc2c1
InChIInChI=1S/C42H24S2/c1-2-12-28-22-36-35(21-27(28)11-1)39(37-23-29-19-17-25-9-3-5-13-31(25)41(29)43-37)33-15-7-8-16-34(33)40(36)38-24-30-20-18-26-10-4-6-14-32(26)42(30)44-38/h1-24H
InChIKeyUSKNLCHINVDFRE-UHFFFAOYSA-N
MW592.79 g/mol
LogP13.22
Rot. Bonds2

About 2-(12-benzo[g][1]benzothiol-2-yltetracen-5-yl)benzo[g][1]benzothiole

2-(12-benzo[g][1]benzothiol-2-yltetracen-5-yl)benzo[g][1]benzothiole (PubChem CID 58501127) has the molecular formula C42H24S2 and a molecular weight of 592.79 g/mol. Its IUPAC name is 2-(12-benzo[g][1]benzothiol-2-yltetracen-5-yl)benzo[g][1]benzothiole.

Molecular Properties

Compound Name2-(12-benzo[g][1]benzothiol-2-yltetracen-5-yl)benzo[g][1]benzothiole
PubChem CID58501127
Molecular FormulaC42H24S2
Molecular Weight592.79 g/mol
Exact Mass592.13
IUPAC Name2-(12-benzo[g][1]benzothiol-2-yltetracen-5-yl)benzo[g][1]benzothiole
SMILESc1ccc2cc3c(-c4cc5ccc6ccccc6c5s4)c4ccccc4c(-c4cc5ccc6ccccc6c5s4)c3cc2c1
InChIInChI=1S/C42H24S2/c1-2-12-28-22-36-35(21-27(28)11-1)39(37-23-29-19-17-25-9-3-5-13-31(25)41(29)43-37)33-15-7-8-16-34(33)40(36)38-24-30-20-18-26-10-4-6-14-32(26)42(30)44-38/h1-24H
InChIKeyUSKNLCHINVDFRE-UHFFFAOYSA-N
XLogP13.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.79
LogP ≤ 513.22
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-(2-benzo[g][1]benzothiol-2-yl-1-benzothiophen-3-yl)benzo[g][1]benzothiole
CID 175933198
2-[13-(1-benzothiophen-2-yl)pentacen-6-yl]-1-benzothiophene
CID 86041165
2-(10-benzo[f][1]benzothiol-2-ylanthracen-9-yl)benzo[f][1]benzothiole
CID 135030438
2-[7-(1-benzothiophen-2-yl)benzo[a]anthracen-12-yl]-1-benzothiophene
CID 59601091
N-(4-benzo[g][1]benzothiol-2-ylphenyl)-4-naphthalen-2-yl-N-(4-naphthalen-2-ylphenyl)aniline;N-(4-benzo[g][1]benzothiol-2-ylphenyl)-N-(4-naphthalen-2-ylphenyl)-4-phenylaniline;N-[4-(4-benzo[g][1]benzothiol-2-ylphenyl)phenyl]-N-(4-naphthalen-2-ylphenyl)-4-phenylaniline;N-(4-benzo[g][1]benzothiol-2-ylphenyl)-4-phenyl-N-[4-(4-phenylphenyl)phenyl]aniline;N-[4-(4-benzo[g][1]benzothiol-2-ylphenyl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline;N-(4-benzo[g][1]benzothiol-2-ylphenyl)-4-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline
CID 165042446
N-(4-benzo[g][1]benzothiol-2-ylphenyl)-N-(4-naphthalen-2-ylphenyl)-4-phenylaniline
CID 164744905
4,11-dinaphthalen-2-yl-25-thiahexacyclo[12.11.0.03,12.05,10.015,24.018,23]pentacosa-1,3,5,7,9,11,13,15(24),16,18,20,22-dodecaene
CID 89057674
9-(10-phenanthren-3-ylanthracen-9-yl)naphtho[1,2-b][1]benzothiole
CID 118503725
10-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]naphtho[1,2-b][1]benzothiole
CID 122426221
8-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]naphtho[1,2-b][1]benzothiole
CID 122427185
9-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzothiole
CID 118503751
5,12-bis(1-phenylnaphthalen-2-yl)tetracene
CID 123352239

Frequently Asked Questions

What is the IUPAC name of 2-(12-benzo[g][1]benzothiol-2-yltetracen-5-yl)benzo[g][1]benzothiole?
The IUPAC name of 2-(12-benzo[g][1]benzothiol-2-yltetracen-5-yl)benzo[g][1]benzothiole (CID 58501127) is 2-(12-benzo[g][1]benzothiol-2-yltetracen-5-yl)benzo[g][1]benzothiole.
What is the SMILES notation for 2-(12-benzo[g][1]benzothiol-2-yltetracen-5-yl)benzo[g][1]benzothiole?
The canonical SMILES for 2-(12-benzo[g][1]benzothiol-2-yltetracen-5-yl)benzo[g][1]benzothiole is c1ccc2cc3c(-c4cc5ccc6ccccc6c5s4)c4ccccc4c(-c4cc5ccc6ccccc6c5s4)c3cc2c1.
What is the InChIKey of 2-(12-benzo[g][1]benzothiol-2-yltetracen-5-yl)benzo[g][1]benzothiole?
The InChIKey is USKNLCHINVDFRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H24S2/c1-2-12-28-22-36-35(21-27(28)11-1)39(37-23-29-19-17-25-9-3-5-13-31(25)41(29)43-37)33-15-7-8-16-34(33)40(36)38-24-30-20-18-26-10-4-6-14-32(26)42(30)44-38/h1-24H.
What are the key properties of 2-(12-benzo[g][1]benzothiol-2-yltetracen-5-yl)benzo[g][1]benzothiole?
2-(12-benzo[g][1]benzothiol-2-yltetracen-5-yl)benzo[g][1]benzothiole has a molecular weight of 592.79 g/mol, XLogP of 13.22, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(12-benzo[g][1]benzothiol-2-yltetracen-5-yl)benzo[g][1]benzothiole is sourced from PubChem (CID 58501127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).