2-[4-[2-(8-methoxy-1-methylquinolin-1-ium-5-yl)-11,11,12,12-tetramethylindeno[2,1-a]fluoren-9-yl]phenyl]-1,3-benzothiazole

C48H39N2OS+ — CID 123309860

IUPAC2-[4-[2-(8-methoxy-1-methylquinolin-1-ium-5-yl)-11,11,12,12-tetramethylindeno[2,1-a]fluoren-9-yl]phenyl]-1,3-benzothiazole
SMILESCOc1ccc(-c2ccc3c(c2)C(C)(C)c2c-3ccc3c2C(C)(C)c2cc(-c4ccc(-c5nc6ccccc6s5)cc4)ccc2-3)c2ccc[n+](C)c12
InChIInChI=1S/C48H39N2OS/c1-47(2)38-26-30(28-13-15-29(16-14-28)46-49-40-11-7-8-12-42(40)52-46)17-19-33(38)35-21-22-36-34-20-18-31(27-39(34)48(3,4)44(36)43(35)47)32-23-24-41(51-6)45-37(32)10-9-25-50(45)5/h7-27H,1-6H3/q+1
InChIKeyGFZVYCQITGEDKH-UHFFFAOYSA-N
MW691.92 g/mol
LogP11.90
Rot. Bonds4

About 2-[4-[2-(8-methoxy-1-methylquinolin-1-ium-5-yl)-11,11,12,12-tetramethylindeno[2,1-a]fluoren-9-yl]phenyl]-1,3-benzothiazole

2-[4-[2-(8-methoxy-1-methylquinolin-1-ium-5-yl)-11,11,12,12-tetramethylindeno[2,1-a]fluoren-9-yl]phenyl]-1,3-benzothiazole (PubChem CID 123309860) has the molecular formula C48H39N2OS+ and a molecular weight of 691.92 g/mol. Its IUPAC name is 2-[4-[2-(8-methoxy-1-methylquinolin-1-ium-5-yl)-11,11,12,12-tetramethylindeno[2,1-a]fluoren-9-yl]phenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-[2-(8-methoxy-1-methylquinolin-1-ium-5-yl)-11,11,12,12-tetramethylindeno[2,1-a]fluoren-9-yl]phenyl]-1,3-benzothiazole
PubChem CID123309860
Molecular FormulaC48H39N2OS+
Molecular Weight691.92 g/mol
Exact Mass691.28
IUPAC Name2-[4-[2-(8-methoxy-1-methylquinolin-1-ium-5-yl)-11,11,12,12-tetramethylindeno[2,1-a]fluoren-9-yl]phenyl]-1,3-benzothiazole
SMILESCOc1ccc(-c2ccc3c(c2)C(C)(C)c2c-3ccc3c2C(C)(C)c2cc(-c4ccc(-c5nc6ccccc6s5)cc4)ccc2-3)c2ccc[n+](C)c12
InChIInChI=1S/C48H39N2OS/c1-47(2)38-26-30(28-13-15-29(16-14-28)46-49-40-11-7-8-12-42(40)52-46)17-19-33(38)35-21-22-36-34-20-18-31(27-39(34)48(3,4)44(36)43(35)47)32-23-24-41(51-6)45-37(32)10-9-25-50(45)5/h7-27H,1-6H3/q+1
InChIKeyGFZVYCQITGEDKH-UHFFFAOYSA-N
XLogP11.90
TPSA26.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.92
LogP ≤ 511.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[4-[2-(8-methoxy-1-methylquinolin-1-ium-5-yl)-11,11,12,12-tetramethylindeno[2,1-a]fluoren-9-yl]phenyl]-1,3-benzothiazole 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-((3-(2-Phenylbicyclo[2.2.1]heptan-2-yl)-4-(pyridin-2-ylmethoxy)phenoxy)methyl)benzo[d]thiazole
CID 44447718
2-(9-Methoxy-5-methylphenanthridin-5-ium-2-yl)-1,3-benzothiazole chloride
CID 164618048
2-(8-Methoxy-5-methylphenanthridin-5-ium-2-yl)-1,3-benzothiazole chloride
CID 164618723
5-[(E)-2-(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]quinolin-8-ol
CID 135534599
2-[(~{E})-[6-(4-methoxyphenyl)-1-methyl-quinolin-4-ylidene]methyl]-3-methyl-1,3-benzothiazole
CID 171037375
8-Methoxy-5-[5-[4-[5-(8-methoxyquinolin-5-yl)thiophen-2-yl]phenyl]thiophen-2-yl]quinoline
CID 16081247
2-(9-Methoxy-5-methylphenanthridin-5-ium-2-yl)-1,3-benzothiazole
CID 164618049
2-(8-Methoxy-5-methylphenanthridin-5-ium-2-yl)-1,3-benzothiazole
CID 164618724
2-[4-(10-Naphthalen-2-ylbenzo[g]isoquinolin-5-yl)oxyphenyl]-1,3-benzothiazole
CID 57912665
2-[4-(10-Phenylbenzo[g]isoquinolin-5-yl)oxyphenyl]-1,3-benzothiazole
CID 57912805
2-[4-(10-Phenanthren-9-ylbenzo[g]isoquinolin-5-yl)oxyphenyl]-1,3-benzothiazole
CID 57912819
2-[4-(10-Naphthalen-1-ylbenzo[g]isoquinolin-5-yl)oxyphenyl]-1,3-benzothiazole
CID 57912891

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(8-methoxy-1-methylquinolin-1-ium-5-yl)-11,11,12,12-tetramethylindeno[2,1-a]fluoren-9-yl]phenyl]-1,3-benzothiazole?
The IUPAC name of 2-[4-[2-(8-methoxy-1-methylquinolin-1-ium-5-yl)-11,11,12,12-tetramethylindeno[2,1-a]fluoren-9-yl]phenyl]-1,3-benzothiazole (CID 123309860) is 2-[4-[2-(8-methoxy-1-methylquinolin-1-ium-5-yl)-11,11,12,12-tetramethylindeno[2,1-a]fluoren-9-yl]phenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[4-[2-(8-methoxy-1-methylquinolin-1-ium-5-yl)-11,11,12,12-tetramethylindeno[2,1-a]fluoren-9-yl]phenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[4-[2-(8-methoxy-1-methylquinolin-1-ium-5-yl)-11,11,12,12-tetramethylindeno[2,1-a]fluoren-9-yl]phenyl]-1,3-benzothiazole is COc1ccc(-c2ccc3c(c2)C(C)(C)c2c-3ccc3c2C(C)(C)c2cc(-c4ccc(-c5nc6ccccc6s5)cc4)ccc2-3)c2ccc[n+](C)c12.
What is the InChIKey of 2-[4-[2-(8-methoxy-1-methylquinolin-1-ium-5-yl)-11,11,12,12-tetramethylindeno[2,1-a]fluoren-9-yl]phenyl]-1,3-benzothiazole?
The InChIKey is GFZVYCQITGEDKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H39N2OS/c1-47(2)38-26-30(28-13-15-29(16-14-28)46-49-40-11-7-8-12-42(40)52-46)17-19-33(38)35-21-22-36-34-20-18-31(27-39(34)48(3,4)44(36)43(35)47)32-23-24-41(51-6)45-37(32)10-9-25-50(45)5/h7-27H,1-6H3/q+1.
What are the key properties of 2-[4-[2-(8-methoxy-1-methylquinolin-1-ium-5-yl)-11,11,12,12-tetramethylindeno[2,1-a]fluoren-9-yl]phenyl]-1,3-benzothiazole?
2-[4-[2-(8-methoxy-1-methylquinolin-1-ium-5-yl)-11,11,12,12-tetramethylindeno[2,1-a]fluoren-9-yl]phenyl]-1,3-benzothiazole has a molecular weight of 691.92 g/mol, XLogP of 11.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(8-methoxy-1-methylquinolin-1-ium-5-yl)-11,11,12,12-tetramethylindeno[2,1-a]fluoren-9-yl]phenyl]-1,3-benzothiazole is sourced from PubChem (CID 123309860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).