4,8-di(anthracen-9-yl)-2,6-ditert-butylthieno[2,3-f][1]benzothiole

C46H38S2 — CID 123474874

IUPAC4,8-di(anthracen-9-yl)-2,6-ditert-butylthieno[2,3-f][1]benzothiole
SMILESCC(C)(C)c1cc2c(-c3c4ccccc4cc4ccccc34)c3sc(C(C)(C)C)cc3c(-c3c4ccccc4cc4ccccc34)c2s1
InChIInChI=1S/C46H38S2/c1-45(2,3)37-25-35-41(39-31-19-11-7-15-27(31)23-28-16-8-12-20-32(28)39)44-36(26-38(48-44)46(4,5)6)42(43(35)47-37)40-33-21-13-9-17-29(33)24-30-18-10-14-22-34(30)40/h7-26H,1-6H3
InChIKeyQPFPCGJICFMFFZ-UHFFFAOYSA-N
MW654.94 g/mol
LogP14.66
Rot. Bonds2

About 4,8-di(anthracen-9-yl)-2,6-ditert-butylthieno[2,3-f][1]benzothiole

4,8-di(anthracen-9-yl)-2,6-ditert-butylthieno[2,3-f][1]benzothiole (PubChem CID 123474874) has the molecular formula C46H38S2 and a molecular weight of 654.94 g/mol. Its IUPAC name is 4,8-di(anthracen-9-yl)-2,6-ditert-butylthieno[2,3-f][1]benzothiole.

Molecular Properties

Compound Name4,8-di(anthracen-9-yl)-2,6-ditert-butylthieno[2,3-f][1]benzothiole
PubChem CID123474874
Molecular FormulaC46H38S2
Molecular Weight654.94 g/mol
Exact Mass654.24
IUPAC Name4,8-di(anthracen-9-yl)-2,6-ditert-butylthieno[2,3-f][1]benzothiole
SMILESCC(C)(C)c1cc2c(-c3c4ccccc4cc4ccccc34)c3sc(C(C)(C)C)cc3c(-c3c4ccccc4cc4ccccc34)c2s1
InChIInChI=1S/C46H38S2/c1-45(2,3)37-25-35-41(39-31-19-11-7-15-27(31)23-28-16-8-12-20-32(28)39)44-36(26-38(48-44)46(4,5)6)42(43(35)47-37)40-33-21-13-9-17-29(33)24-30-18-10-14-22-34(30)40/h7-26H,1-6H3
InChIKeyQPFPCGJICFMFFZ-UHFFFAOYSA-N
XLogP14.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.94
LogP ≤ 514.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4,8-di(anthracen-9-yl)-2,6-ditert-butylthieno[2,3-f][1]benzothiole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-tert-butylbenzo[f][1]benzothiole
CID 121274220
9-(2,6-ditert-butyl-4-carbazol-9-ylthieno[2,3-f][1]benzothiol-8-yl)carbazole
CID 123858083
9-anthracen-9-ylanthracene;toluene
CID 86148014
acetonitrile;9-anthracen-9-ylanthracene
CID 71362371
2-anthracen-9-ylpropan-2-amine
CID 173326839
6,17-ditert-butyl-7,18-dithiahexacyclo[10.10.0.02,9.04,8.013,20.015,19]docosa-1(12),2(9),4(8),5,10,13(20),15(19),16,21-nonaene-3,14-dione
CID 144795074
(2-tert-butyl-1-benzothiophen-7-yl)methanamine
CID 84685176
6-[10-(4-phenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzothiole
CID 122426050
2,4,6-tri(anthracen-9-yl)-1,3,5-triazine
CID 59336460
6-(10-naphthalen-2-ylanthracen-9-yl)naphtho[2,3-b][1]benzothiole
CID 122425732
2-tert-butyl-4-methyl-1-benzothiophene
CID 20747379
4-tert-butyl-9,14-di(propan-2-yl)-3,8,13-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene
CID 155761804

Frequently Asked Questions

What is the IUPAC name of 4,8-di(anthracen-9-yl)-2,6-ditert-butylthieno[2,3-f][1]benzothiole?
The IUPAC name of 4,8-di(anthracen-9-yl)-2,6-ditert-butylthieno[2,3-f][1]benzothiole (CID 123474874) is 4,8-di(anthracen-9-yl)-2,6-ditert-butylthieno[2,3-f][1]benzothiole.
What is the SMILES notation for 4,8-di(anthracen-9-yl)-2,6-ditert-butylthieno[2,3-f][1]benzothiole?
The canonical SMILES for 4,8-di(anthracen-9-yl)-2,6-ditert-butylthieno[2,3-f][1]benzothiole is CC(C)(C)c1cc2c(-c3c4ccccc4cc4ccccc34)c3sc(C(C)(C)C)cc3c(-c3c4ccccc4cc4ccccc34)c2s1.
What is the InChIKey of 4,8-di(anthracen-9-yl)-2,6-ditert-butylthieno[2,3-f][1]benzothiole?
The InChIKey is QPFPCGJICFMFFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H38S2/c1-45(2,3)37-25-35-41(39-31-19-11-7-15-27(31)23-28-16-8-12-20-32(28)39)44-36(26-38(48-44)46(4,5)6)42(43(35)47-37)40-33-21-13-9-17-29(33)24-30-18-10-14-22-34(30)40/h7-26H,1-6H3.
What are the key properties of 4,8-di(anthracen-9-yl)-2,6-ditert-butylthieno[2,3-f][1]benzothiole?
4,8-di(anthracen-9-yl)-2,6-ditert-butylthieno[2,3-f][1]benzothiole has a molecular weight of 654.94 g/mol, XLogP of 14.66, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-di(anthracen-9-yl)-2,6-ditert-butylthieno[2,3-f][1]benzothiole is sourced from PubChem (CID 123474874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).