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

C58H55N2S2+ — CID 123586235

IUPAC9-[4-[5-(4-butylphenyl)-7,7-dimethylindeno[2,1-b]carbazol-2-yl]thiophen-2-yl]-5,6,6-triethyl-2-phenyl-5H-[1,3]thiazolo[2,3-a]isoquinolin-4-ium
SMILESCCCCc1ccc(-n2c3ccc(-c4csc(-c5ccc6c(c5)-c5sc(-c7ccccc7)c[n+]5C(CC)C6(CC)CC)c4)cc3c3cc4c(cc32)C(C)(C)c2ccccc2-4)cc1
InChIInChI=1S/C58H55N2S2/c1-7-11-17-37-22-26-42(27-23-37)60-51-29-25-39(30-45(51)46-33-44-43-20-15-16-21-48(43)57(5,6)50(44)34-52(46)60)41-32-53(61-36-41)40-24-28-49-47(31-40)56-59(55(8-2)58(49,9-3)10-4)35-54(62-56)38-18-13-12-14-19-38/h12-16,18-36,55H,7-11,17H2,1-6H3/q+1
InChIKeyQNHHTBHIEUISOT-UHFFFAOYSA-N
MW844.23 g/mol
LogP16.53
Rot. Bonds10

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

9-[4-[5-(4-butylphenyl)-7,7-dimethylindeno[2,1-b]carbazol-2-yl]thiophen-2-yl]-5,6,6-triethyl-2-phenyl-5H-[1,3]thiazolo[2,3-a]isoquinolin-4-ium (PubChem CID 123586235) has the molecular formula C58H55N2S2+ and a molecular weight of 844.23 g/mol. Its IUPAC name is 9-[4-[5-(4-butylphenyl)-7,7-dimethylindeno[2,1-b]carbazol-2-yl]thiophen-2-yl]-5,6,6-triethyl-2-phenyl-5H-[1,3]thiazolo[2,3-a]isoquinolin-4-ium.

Molecular Properties

Compound Name9-[4-[5-(4-butylphenyl)-7,7-dimethylindeno[2,1-b]carbazol-2-yl]thiophen-2-yl]-5,6,6-triethyl-2-phenyl-5H-[1,3]thiazolo[2,3-a]isoquinolin-4-ium
PubChem CID123586235
Molecular FormulaC58H55N2S2+
Molecular Weight844.23 g/mol
Exact Mass843.38
IUPAC Name9-[4-[5-(4-butylphenyl)-7,7-dimethylindeno[2,1-b]carbazol-2-yl]thiophen-2-yl]-5,6,6-triethyl-2-phenyl-5H-[1,3]thiazolo[2,3-a]isoquinolin-4-ium
SMILESCCCCc1ccc(-n2c3ccc(-c4csc(-c5ccc6c(c5)-c5sc(-c7ccccc7)c[n+]5C(CC)C6(CC)CC)c4)cc3c3cc4c(cc32)C(C)(C)c2ccccc2-4)cc1
InChIInChI=1S/C58H55N2S2/c1-7-11-17-37-22-26-42(27-23-37)60-51-29-25-39(30-45(51)46-33-44-43-20-15-16-21-48(43)57(5,6)50(44)34-52(46)60)41-32-53(61-36-41)40-24-28-49-47(31-40)56-59(55(8-2)58(49,9-3)10-4)35-54(62-56)38-18-13-12-14-19-38/h12-16,18-36,55H,7-11,17H2,1-6H3/q+1
InChIKeyQNHHTBHIEUISOT-UHFFFAOYSA-N
XLogP16.53
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.23
LogP ≤ 516.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 9-[4-[5-(4-butylphenyl)-7,7-dimethylindeno[2,1-b]carbazol-2-yl]thiophen-2-yl]-5,6,6-triethyl-2-phenyl-5H-[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
3-N-(9,9-dimethylfluoren-2-yl)-1-N-(4-fluorophenyl)-5-(9-phenylcarbazol-3-yl)-1-N,3-N-dithiophen-2-ylbenzene-1,3-diamine
CID 144356014
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
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
N-(4-tert-butyl-2-phenylphenyl)-N-[3-[(4-tert-butyl-2-phenylphenyl)-[1-(4-fluorophenyl)-5,5,8,8-tetramethyl-6,7-dihydrobenzo[f]indol-3-yl]methyl]-5-methylphenyl]-5,5,8,8-tetramethyl-6,7-dihydrobenzo[f][1]benzothiol-3-amine
CID 168096617
1-Benzyl-6-[1-[(3-thiophen-3-ylphenyl)methyl]indol-6-yl]indole
CID 56851772
2-[2-[5-(9-Heptadecan-9-ylcarbazol-2-yl)-3-hexylthiophen-2-yl]-7-(3-hexylthiophen-2-yl)fluoren-9-ylidene]propanedinitrile
CID 139213211
2-(5-Methylphenanthridin-5-ium-2-yl)-1,3-benzothiazole
CID 164613357

Frequently Asked Questions

What is the IUPAC name of 9-[4-[5-(4-butylphenyl)-7,7-dimethylindeno[2,1-b]carbazol-2-yl]thiophen-2-yl]-5,6,6-triethyl-2-phenyl-5H-[1,3]thiazolo[2,3-a]isoquinolin-4-ium?
The IUPAC name of 9-[4-[5-(4-butylphenyl)-7,7-dimethylindeno[2,1-b]carbazol-2-yl]thiophen-2-yl]-5,6,6-triethyl-2-phenyl-5H-[1,3]thiazolo[2,3-a]isoquinolin-4-ium (CID 123586235) is 9-[4-[5-(4-butylphenyl)-7,7-dimethylindeno[2,1-b]carbazol-2-yl]thiophen-2-yl]-5,6,6-triethyl-2-phenyl-5H-[1,3]thiazolo[2,3-a]isoquinolin-4-ium.
What is the SMILES notation for 9-[4-[5-(4-butylphenyl)-7,7-dimethylindeno[2,1-b]carbazol-2-yl]thiophen-2-yl]-5,6,6-triethyl-2-phenyl-5H-[1,3]thiazolo[2,3-a]isoquinolin-4-ium?
The canonical SMILES for 9-[4-[5-(4-butylphenyl)-7,7-dimethylindeno[2,1-b]carbazol-2-yl]thiophen-2-yl]-5,6,6-triethyl-2-phenyl-5H-[1,3]thiazolo[2,3-a]isoquinolin-4-ium is CCCCc1ccc(-n2c3ccc(-c4csc(-c5ccc6c(c5)-c5sc(-c7ccccc7)c[n+]5C(CC)C6(CC)CC)c4)cc3c3cc4c(cc32)C(C)(C)c2ccccc2-4)cc1.
What is the InChIKey of 9-[4-[5-(4-butylphenyl)-7,7-dimethylindeno[2,1-b]carbazol-2-yl]thiophen-2-yl]-5,6,6-triethyl-2-phenyl-5H-[1,3]thiazolo[2,3-a]isoquinolin-4-ium?
The InChIKey is QNHHTBHIEUISOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H55N2S2/c1-7-11-17-37-22-26-42(27-23-37)60-51-29-25-39(30-45(51)46-33-44-43-20-15-16-21-48(43)57(5,6)50(44)34-52(46)60)41-32-53(61-36-41)40-24-28-49-47(31-40)56-59(55(8-2)58(49,9-3)10-4)35-54(62-56)38-18-13-12-14-19-38/h12-16,18-36,55H,7-11,17H2,1-6H3/q+1.
What are the key properties of 9-[4-[5-(4-butylphenyl)-7,7-dimethylindeno[2,1-b]carbazol-2-yl]thiophen-2-yl]-5,6,6-triethyl-2-phenyl-5H-[1,3]thiazolo[2,3-a]isoquinolin-4-ium?
9-[4-[5-(4-butylphenyl)-7,7-dimethylindeno[2,1-b]carbazol-2-yl]thiophen-2-yl]-5,6,6-triethyl-2-phenyl-5H-[1,3]thiazolo[2,3-a]isoquinolin-4-ium has a molecular weight of 844.23 g/mol, XLogP of 16.53, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[5-(4-butylphenyl)-7,7-dimethylindeno[2,1-b]carbazol-2-yl]thiophen-2-yl]-5,6,6-triethyl-2-phenyl-5H-[1,3]thiazolo[2,3-a]isoquinolin-4-ium is sourced from PubChem (CID 123586235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).