5-anthracen-2-yl-2-[2-(5-anthracen-2-yl-1,3-thiazol-2-yl)thieno[2,3-f][1]benzothiol-6-yl]-1,3-thiazole

C44H24N2S4 — CID 59464646

IUPAC5-anthracen-2-yl-2-[2-(5-anthracen-2-yl-1,3-thiazol-2-yl)thieno[2,3-f][1]benzothiol-6-yl]-1,3-thiazole
SMILESc1ccc2cc3cc(-c4cnc(-c5cc6cc7sc(-c8ncc(-c9ccc%10cc%11ccccc%11cc%10c9)s8)cc7cc6s5)s4)ccc3cc2c1
InChIInChI=1S/C44H24N2S4/c1-3-7-27-15-33-17-31(11-9-29(33)13-25(27)5-1)41-23-45-43(49-41)39-21-35-19-38-36(20-37(35)47-39)22-40(48-38)44-46-24-42(50-44)32-12-10-30-14-26-6-2-4-8-28(26)16-34(30)18-32/h1-24H
InChIKeySKRHZUAAVGKPEC-UHFFFAOYSA-N
MW708.96 g/mol
LogP14.31
Rot. Bonds4

About 5-anthracen-2-yl-2-[2-(5-anthracen-2-yl-1,3-thiazol-2-yl)thieno[2,3-f][1]benzothiol-6-yl]-1,3-thiazole

5-anthracen-2-yl-2-[2-(5-anthracen-2-yl-1,3-thiazol-2-yl)thieno[2,3-f][1]benzothiol-6-yl]-1,3-thiazole (PubChem CID 59464646) has the molecular formula C44H24N2S4 and a molecular weight of 708.96 g/mol. Its IUPAC name is 5-anthracen-2-yl-2-[2-(5-anthracen-2-yl-1,3-thiazol-2-yl)thieno[2,3-f][1]benzothiol-6-yl]-1,3-thiazole.

Molecular Properties

Compound Name5-anthracen-2-yl-2-[2-(5-anthracen-2-yl-1,3-thiazol-2-yl)thieno[2,3-f][1]benzothiol-6-yl]-1,3-thiazole
PubChem CID59464646
Molecular FormulaC44H24N2S4
Molecular Weight708.96 g/mol
Exact Mass708.08
IUPAC Name5-anthracen-2-yl-2-[2-(5-anthracen-2-yl-1,3-thiazol-2-yl)thieno[2,3-f][1]benzothiol-6-yl]-1,3-thiazole
SMILESc1ccc2cc3cc(-c4cnc(-c5cc6cc7sc(-c8ncc(-c9ccc%10cc%11ccccc%11cc%10c9)s8)cc7cc6s5)s4)ccc3cc2c1
InChIInChI=1S/C44H24N2S4/c1-3-7-27-15-33-17-31(11-9-29(33)13-25(27)5-1)41-23-45-43(49-41)39-21-35-19-38-36(20-37(35)47-39)22-40(48-38)44-46-24-42(50-44)32-12-10-30-14-26-6-2-4-8-28(26)16-34(30)18-32/h1-24H
InChIKeySKRHZUAAVGKPEC-UHFFFAOYSA-N
XLogP14.31
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.96
LogP ≤ 514.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

5-anthracen-2-yl-2-[5-[5-[5-(5-anthracen-2-yl-1,3-thiazol-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-1,3-thiazole
CID 59464643
5-anthracen-2-yl-2-[7-(5-anthracen-2-yl-1,3-thiazol-2-yl)dibenzothiophen-3-yl]-1,3-thiazole
CID 59464640
2-naphthalen-2-yl-5-phenyl-1,3-thiazole
CID 90384723
2,6-bis(4-naphthalen-2-ylphenyl)thieno[2,3-f][1]benzothiole
CID 156519650
2-phenyl-5-[7-(5-phenylthieno[2,3-d][1,3]thiazol-2-yl)-[1]benzothiolo[6,5-f][1]benzothiol-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole
CID 171415490
4-benzo[f][1]benzothiol-2-yl-N,N-bis(4-benzo[f][1]benzothiol-2-ylphenyl)aniline;N-[4-(4-benzo[f][1]benzothiol-2-ylphenyl)phenyl]-N-(4-naphthalen-2-ylphenyl)-4-phenylaniline;N-[4-(4-benzo[f][1]benzothiol-2-ylphenyl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline;N,N-bis(4-benzo[f][1]benzothiol-2-ylphenyl)-4-phenylaniline
CID 165055110
5-(1-benzothiophen-2-yl)-2-[4-(12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,22-undecaen-7-yl)phenyl]pyridine
CID 167364034
6-phenyl-2-[7-(6-phenylthieno[3,2-b]pyridin-2-yl)-[1]benzothiolo[6,5-f][1]benzothiol-2-yl]thieno[3,2-b]pyridine
CID 171415491
7-[6-[2-(1-benzothiophen-2-yl)-1-benzothiophen-6-yl]naphthalen-2-yl]-12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,22-undecaene
CID 167363981
benzo[f][1]benzothiol-2-ol
CID 70996641
2-(10-benzo[f][1]benzothiol-2-ylanthracen-9-yl)benzo[f][1]benzothiole
CID 135030438
6-[6-(2-phenyl-1-benzothiophen-6-yl)naphthalen-2-yl]-12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,22-undecaene
CID 167364033

Frequently Asked Questions

What is the IUPAC name of 5-anthracen-2-yl-2-[2-(5-anthracen-2-yl-1,3-thiazol-2-yl)thieno[2,3-f][1]benzothiol-6-yl]-1,3-thiazole?
The IUPAC name of 5-anthracen-2-yl-2-[2-(5-anthracen-2-yl-1,3-thiazol-2-yl)thieno[2,3-f][1]benzothiol-6-yl]-1,3-thiazole (CID 59464646) is 5-anthracen-2-yl-2-[2-(5-anthracen-2-yl-1,3-thiazol-2-yl)thieno[2,3-f][1]benzothiol-6-yl]-1,3-thiazole.
What is the SMILES notation for 5-anthracen-2-yl-2-[2-(5-anthracen-2-yl-1,3-thiazol-2-yl)thieno[2,3-f][1]benzothiol-6-yl]-1,3-thiazole?
The canonical SMILES for 5-anthracen-2-yl-2-[2-(5-anthracen-2-yl-1,3-thiazol-2-yl)thieno[2,3-f][1]benzothiol-6-yl]-1,3-thiazole is c1ccc2cc3cc(-c4cnc(-c5cc6cc7sc(-c8ncc(-c9ccc%10cc%11ccccc%11cc%10c9)s8)cc7cc6s5)s4)ccc3cc2c1.
What is the InChIKey of 5-anthracen-2-yl-2-[2-(5-anthracen-2-yl-1,3-thiazol-2-yl)thieno[2,3-f][1]benzothiol-6-yl]-1,3-thiazole?
The InChIKey is SKRHZUAAVGKPEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H24N2S4/c1-3-7-27-15-33-17-31(11-9-29(33)13-25(27)5-1)41-23-45-43(49-41)39-21-35-19-38-36(20-37(35)47-39)22-40(48-38)44-46-24-42(50-44)32-12-10-30-14-26-6-2-4-8-28(26)16-34(30)18-32/h1-24H.
What are the key properties of 5-anthracen-2-yl-2-[2-(5-anthracen-2-yl-1,3-thiazol-2-yl)thieno[2,3-f][1]benzothiol-6-yl]-1,3-thiazole?
5-anthracen-2-yl-2-[2-(5-anthracen-2-yl-1,3-thiazol-2-yl)thieno[2,3-f][1]benzothiol-6-yl]-1,3-thiazole has a molecular weight of 708.96 g/mol, XLogP of 14.31, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-anthracen-2-yl-2-[2-(5-anthracen-2-yl-1,3-thiazol-2-yl)thieno[2,3-f][1]benzothiol-6-yl]-1,3-thiazole is sourced from PubChem (CID 59464646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).