9-[5-[5-(4-butylphenyl)-7,7-dimethylindeno[2,1-b]carbazol-2-yl]thiophen-2-yl]-2-(2,5-dimethylphenyl)-5,5,6-triethyl-6-methyl-[1,3]thiazolo[2,3-a]isoquinolin-4-ium

C61H61N2S2+ — CID 123157663

IUPAC9-[5-[5-(4-butylphenyl)-7,7-dimethylindeno[2,1-b]carbazol-2-yl]thiophen-2-yl]-2-(2,5-dimethylphenyl)-5,5,6-triethyl-6-methyl-[1,3]thiazolo[2,3-a]isoquinolin-4-ium
SMILESCCCCc1ccc(-n2c3ccc(-c4ccc(-c5ccc6c(c5)-c5sc(-c7cc(C)ccc7C)c[n+]5C(CC)(CC)C6(C)CC)s4)cc3c3cc4c(cc32)C(C)(C)c2ccccc2-4)cc1
InChIInChI=1S/C61H61N2S2/c1-10-14-17-40-22-26-43(27-23-40)63-53-29-25-42(33-47(53)48-35-46-44-18-15-16-19-50(44)59(7,8)52(46)36-54(48)63)56-31-30-55(64-56)41-24-28-51-49(34-41)58-62(61(12-3,13-4)60(51,9)11-2)37-57(65-58)45-32-38(5)20-21-39(45)6/h15-16,18-37H,10-14,17H2,1-9H3/q+1
InChIKeyZUJWDIWRJZBMSC-UHFFFAOYSA-N
MW886.31 g/mol
LogP17.32
Rot. Bonds10

About 9-[5-[5-(4-butylphenyl)-7,7-dimethylindeno[2,1-b]carbazol-2-yl]thiophen-2-yl]-2-(2,5-dimethylphenyl)-5,5,6-triethyl-6-methyl-[1,3]thiazolo[2,3-a]isoquinolin-4-ium

9-[5-[5-(4-butylphenyl)-7,7-dimethylindeno[2,1-b]carbazol-2-yl]thiophen-2-yl]-2-(2,5-dimethylphenyl)-5,5,6-triethyl-6-methyl-[1,3]thiazolo[2,3-a]isoquinolin-4-ium (PubChem CID 123157663) has the molecular formula C61H61N2S2+ and a molecular weight of 886.31 g/mol. Its IUPAC name is 9-[5-[5-(4-butylphenyl)-7,7-dimethylindeno[2,1-b]carbazol-2-yl]thiophen-2-yl]-2-(2,5-dimethylphenyl)-5,5,6-triethyl-6-methyl-[1,3]thiazolo[2,3-a]isoquinolin-4-ium.

Molecular Properties

Compound Name9-[5-[5-(4-butylphenyl)-7,7-dimethylindeno[2,1-b]carbazol-2-yl]thiophen-2-yl]-2-(2,5-dimethylphenyl)-5,5,6-triethyl-6-methyl-[1,3]thiazolo[2,3-a]isoquinolin-4-ium
PubChem CID123157663
Molecular FormulaC61H61N2S2+
Molecular Weight886.31 g/mol
Exact Mass885.43
IUPAC Name9-[5-[5-(4-butylphenyl)-7,7-dimethylindeno[2,1-b]carbazol-2-yl]thiophen-2-yl]-2-(2,5-dimethylphenyl)-5,5,6-triethyl-6-methyl-[1,3]thiazolo[2,3-a]isoquinolin-4-ium
SMILESCCCCc1ccc(-n2c3ccc(-c4ccc(-c5ccc6c(c5)-c5sc(-c7cc(C)ccc7C)c[n+]5C(CC)(CC)C6(C)CC)s4)cc3c3cc4c(cc32)C(C)(C)c2ccccc2-4)cc1
InChIInChI=1S/C61H61N2S2/c1-10-14-17-40-22-26-43(27-23-40)63-53-29-25-42(33-47(53)48-35-46-44-18-15-16-19-50(44)59(7,8)52(46)36-54(48)63)56-31-30-55(64-56)41-24-28-51-49(34-41)58-62(61(12-3,13-4)60(51,9)11-2)37-57(65-58)45-32-38(5)20-21-39(45)6/h15-16,18-37H,10-14,17H2,1-9H3/q+1
InChIKeyZUJWDIWRJZBMSC-UHFFFAOYSA-N
XLogP17.32
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500886.31
LogP ≤ 517.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 9-[5-[5-(4-butylphenyl)-7,7-dimethylindeno[2,1-b]carbazol-2-yl]thiophen-2-yl]-2-(2,5-dimethylphenyl)-5,5,6-triethyl-6-methyl-[1,3]thiazolo[2,3-a]isoquinolin-4-ium with MolForge

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Related Compounds

2-(5-Methylphenanthridin-5-ium-2-yl)-1,3-benzothiazole chloride
CID 164613356
2-(5,8-Dimethylphenanthridin-5-ium-2-yl)-1,3-benzothiazole chloride
CID 164616310
2-(5,10-Dimethylphenanthridin-5-ium-2-yl)-1,3-benzothiazole chloride
CID 164616393
2-(5,9-Dimethylphenanthridin-5-ium-2-yl)-1,3-benzothiazole chloride
CID 164619334
2-(5,7-Dimethylphenanthridin-5-ium-2-yl)-1,3-benzothiazole chloride
CID 164621975
N-[4-[4-[9-(9,9-diphenylfluoren-2-yl)carbazol-3-yl]phenyl]phenyl]-N-(4-fluorophenyl)-5-phenylthiophen-2-amine
CID 117976345
N-[6-[9-(9,9-diphenylfluoren-2-yl)carbazol-3-yl]naphthalen-2-yl]-N-(4-fluorophenyl)-5-phenylthiophen-2-amine
CID 117976534
15-Methyl-20-[9-[4-(trifluoromethyl)phenyl]carbazol-3-yl]-10-thia-18-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 123694027
32-[4-[2-(4-Fluorophenyl)-[1]benzothiolo[2,3-b]pyrazin-8-yl]phenyl]-3-thia-32-azaoctacyclo[19.11.0.02,14.04,13.05,10.015,20.022,31.025,30]dotriaconta-1(21),2(14),4(13),5,7,9,11,15,17,19,22(31),23,25,27,29-pentadecaene
CID 132081004
2,9-Dimethylcarbazole;1-ethyl-3,5-bis(trifluoromethyl)benzene;1-methyl-3,5-bis(trifluoromethyl)benzene;4-methylpyridine;1-methylpyrrolidine;2-methyl-5-thiophen-2-ylthiophene;toluene
CID 159316625
2-[4-[7-[4-[3,5-Bis(trifluoromethyl)phenyl]phenyl]quinolin-3-yl]phenyl]-1,3-benzothiazole
CID 163604971
3,5-dimethyl-1H-indene;6-(2,2-dimethylpropyl)-2-methyl-1-benzothiophene;2-methyl-1,3-benzothiazole;2-methyl-1-benzothiophene;5-methyl-1H-indene;6-methyl-3H-indole;2-methyl-5-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazole
CID 164172879

Frequently Asked Questions

What is the IUPAC name of 9-[5-[5-(4-butylphenyl)-7,7-dimethylindeno[2,1-b]carbazol-2-yl]thiophen-2-yl]-2-(2,5-dimethylphenyl)-5,5,6-triethyl-6-methyl-[1,3]thiazolo[2,3-a]isoquinolin-4-ium?
The IUPAC name of 9-[5-[5-(4-butylphenyl)-7,7-dimethylindeno[2,1-b]carbazol-2-yl]thiophen-2-yl]-2-(2,5-dimethylphenyl)-5,5,6-triethyl-6-methyl-[1,3]thiazolo[2,3-a]isoquinolin-4-ium (CID 123157663) is 9-[5-[5-(4-butylphenyl)-7,7-dimethylindeno[2,1-b]carbazol-2-yl]thiophen-2-yl]-2-(2,5-dimethylphenyl)-5,5,6-triethyl-6-methyl-[1,3]thiazolo[2,3-a]isoquinolin-4-ium.
What is the SMILES notation for 9-[5-[5-(4-butylphenyl)-7,7-dimethylindeno[2,1-b]carbazol-2-yl]thiophen-2-yl]-2-(2,5-dimethylphenyl)-5,5,6-triethyl-6-methyl-[1,3]thiazolo[2,3-a]isoquinolin-4-ium?
The canonical SMILES for 9-[5-[5-(4-butylphenyl)-7,7-dimethylindeno[2,1-b]carbazol-2-yl]thiophen-2-yl]-2-(2,5-dimethylphenyl)-5,5,6-triethyl-6-methyl-[1,3]thiazolo[2,3-a]isoquinolin-4-ium is CCCCc1ccc(-n2c3ccc(-c4ccc(-c5ccc6c(c5)-c5sc(-c7cc(C)ccc7C)c[n+]5C(CC)(CC)C6(C)CC)s4)cc3c3cc4c(cc32)C(C)(C)c2ccccc2-4)cc1.
What is the InChIKey of 9-[5-[5-(4-butylphenyl)-7,7-dimethylindeno[2,1-b]carbazol-2-yl]thiophen-2-yl]-2-(2,5-dimethylphenyl)-5,5,6-triethyl-6-methyl-[1,3]thiazolo[2,3-a]isoquinolin-4-ium?
The InChIKey is ZUJWDIWRJZBMSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H61N2S2/c1-10-14-17-40-22-26-43(27-23-40)63-53-29-25-42(33-47(53)48-35-46-44-18-15-16-19-50(44)59(7,8)52(46)36-54(48)63)56-31-30-55(64-56)41-24-28-51-49(34-41)58-62(61(12-3,13-4)60(51,9)11-2)37-57(65-58)45-32-38(5)20-21-39(45)6/h15-16,18-37H,10-14,17H2,1-9H3/q+1.
What are the key properties of 9-[5-[5-(4-butylphenyl)-7,7-dimethylindeno[2,1-b]carbazol-2-yl]thiophen-2-yl]-2-(2,5-dimethylphenyl)-5,5,6-triethyl-6-methyl-[1,3]thiazolo[2,3-a]isoquinolin-4-ium?
9-[5-[5-(4-butylphenyl)-7,7-dimethylindeno[2,1-b]carbazol-2-yl]thiophen-2-yl]-2-(2,5-dimethylphenyl)-5,5,6-triethyl-6-methyl-[1,3]thiazolo[2,3-a]isoquinolin-4-ium has a molecular weight of 886.31 g/mol, XLogP of 17.32, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[5-[5-(4-butylphenyl)-7,7-dimethylindeno[2,1-b]carbazol-2-yl]thiophen-2-yl]-2-(2,5-dimethylphenyl)-5,5,6-triethyl-6-methyl-[1,3]thiazolo[2,3-a]isoquinolin-4-ium is sourced from PubChem (CID 123157663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).