[9,10-bis[4-(1,3-benzothiazol-2-yl)phenyl]anthracen-2-yl]-trimethyl-λ4-sulfane

C43H32N2S3 — CID 145482244

IUPAC[9,10-bis[4-(1,3-benzothiazol-2-yl)phenyl]anthracen-2-yl]-trimethyl-λ4-sulfane
SMILESCS(C)(C)c1ccc2c(-c3ccc(-c4nc5ccccc5s4)cc3)c3ccccc3c(-c3ccc(-c4nc5ccccc5s4)cc3)c2c1
InChIInChI=1S/C43H32N2S3/c1-48(2,3)31-24-25-34-35(26-31)41(28-18-22-30(23-19-28)43-45-37-13-7-9-15-39(37)47-43)33-11-5-4-10-32(33)40(34)27-16-20-29(21-17-27)42-44-36-12-6-8-14-38(36)46-42/h4-26H,1-3H3
InChIKeyPQDSRMQFERIXCZ-UHFFFAOYSA-N
MW672.94 g/mol
LogP12.93
Rot. Bonds5

About [9,10-bis[4-(1,3-benzothiazol-2-yl)phenyl]anthracen-2-yl]-trimethyl-λ4-sulfane

[9,10-bis[4-(1,3-benzothiazol-2-yl)phenyl]anthracen-2-yl]-trimethyl-λ4-sulfane (PubChem CID 145482244) has the molecular formula C43H32N2S3 and a molecular weight of 672.94 g/mol. Its IUPAC name is [9,10-bis[4-(1,3-benzothiazol-2-yl)phenyl]anthracen-2-yl]-trimethyl-λ4-sulfane.

Molecular Properties

Compound Name[9,10-bis[4-(1,3-benzothiazol-2-yl)phenyl]anthracen-2-yl]-trimethyl-λ4-sulfane
PubChem CID145482244
Molecular FormulaC43H32N2S3
Molecular Weight672.94 g/mol
Exact Mass672.17
IUPAC Name[9,10-bis[4-(1,3-benzothiazol-2-yl)phenyl]anthracen-2-yl]-trimethyl-λ4-sulfane
SMILESCS(C)(C)c1ccc2c(-c3ccc(-c4nc5ccccc5s4)cc3)c3ccccc3c(-c3ccc(-c4nc5ccccc5s4)cc3)c2c1
InChIInChI=1S/C43H32N2S3/c1-48(2,3)31-24-25-34-35(26-31)41(28-18-22-30(23-19-28)43-45-37-13-7-9-15-39(37)47-43)33-11-5-4-10-32(33)40(34)27-16-20-29(21-17-27)42-44-36-12-6-8-14-38(36)46-42/h4-26H,1-3H3
InChIKeyPQDSRMQFERIXCZ-UHFFFAOYSA-N
XLogP12.93
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.94
LogP ≤ 512.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [9,10-bis[4-(1,3-benzothiazol-2-yl)phenyl]anthracen-2-yl]-trimethyl-λ4-sulfane 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-[4-[10-(3,5-diphenylphenyl)-9-phenylanthracen-2-yl]phenyl]-1,3-benzothiazole
CID 129257154
2-[3-[10-[3-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]anthracen-9-yl]phenyl]-1,3-benzothiazole
CID 155788382
2-(6-bromo-9,10-diphenylanthracen-2-yl)-1,3-benzothiazole
CID 142722326
2-[4-[10-(9,9-dimethylfluoren-4-yl)-3-naphthalen-1-ylanthracen-9-yl]phenyl]-1,3-benzothiazole
CID 59194788
2-[3-[3-(4-triphenylen-2-ylphenyl)phenyl]phenyl]-1,3-benzothiazole
CID 169291468
6-methoxy-2-[4-[10-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]anthracen-9-yl]phenyl]-1,3-benzothiazole
CID 22960185
2-[4-(10,10-dimethyl-14-phenanthren-9-yl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl)phenyl]-1,3-benzothiazole
CID 58411783
iridium;bis(2-phenyl-1,3-benzothiazole)
CID 87517023
2-[10,10-dimethyl-14,21-bis(4-phenylphenyl)-17-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaenyl]-1,3-benzothiazole
CID 58411825
2-[4-[7-[4-(1,3-benzothiazol-2-yl)phenyl]naphthalen-2-yl]phenyl]-1,3-benzothiazole
CID 130389356
2-[5-[4-(1,3-benzothiazol-2-yl)phenyl]thiophen-2-yl]-1,3-benzothiazole
CID 15192720
2-(4-ethylphenyl)-1,3-benzothiazole
CID 17307932

Frequently Asked Questions

What is the IUPAC name of [9,10-bis[4-(1,3-benzothiazol-2-yl)phenyl]anthracen-2-yl]-trimethyl-λ4-sulfane?
The IUPAC name of [9,10-bis[4-(1,3-benzothiazol-2-yl)phenyl]anthracen-2-yl]-trimethyl-λ4-sulfane (CID 145482244) is [9,10-bis[4-(1,3-benzothiazol-2-yl)phenyl]anthracen-2-yl]-trimethyl-λ4-sulfane.
What is the SMILES notation for [9,10-bis[4-(1,3-benzothiazol-2-yl)phenyl]anthracen-2-yl]-trimethyl-λ4-sulfane?
The canonical SMILES for [9,10-bis[4-(1,3-benzothiazol-2-yl)phenyl]anthracen-2-yl]-trimethyl-λ4-sulfane is CS(C)(C)c1ccc2c(-c3ccc(-c4nc5ccccc5s4)cc3)c3ccccc3c(-c3ccc(-c4nc5ccccc5s4)cc3)c2c1.
What is the InChIKey of [9,10-bis[4-(1,3-benzothiazol-2-yl)phenyl]anthracen-2-yl]-trimethyl-λ4-sulfane?
The InChIKey is PQDSRMQFERIXCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H32N2S3/c1-48(2,3)31-24-25-34-35(26-31)41(28-18-22-30(23-19-28)43-45-37-13-7-9-15-39(37)47-43)33-11-5-4-10-32(33)40(34)27-16-20-29(21-17-27)42-44-36-12-6-8-14-38(36)46-42/h4-26H,1-3H3.
What are the key properties of [9,10-bis[4-(1,3-benzothiazol-2-yl)phenyl]anthracen-2-yl]-trimethyl-λ4-sulfane?
[9,10-bis[4-(1,3-benzothiazol-2-yl)phenyl]anthracen-2-yl]-trimethyl-λ4-sulfane has a molecular weight of 672.94 g/mol, XLogP of 12.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [9,10-bis[4-(1,3-benzothiazol-2-yl)phenyl]anthracen-2-yl]-trimethyl-λ4-sulfane is sourced from PubChem (CID 145482244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).