2-[4-[2'-(1-ethyl-8-methoxyquinolin-1-ium-5-yl)-9,9'-spirobi[fluorene]-2-yl]phenyl]-1,3-benzothiazole

C50H35N2OS+ — CID 123275634

IUPAC2-[4-[2'-(1-ethyl-8-methoxyquinolin-1-ium-5-yl)-9,9'-spirobi[fluorene]-2-yl]phenyl]-1,3-benzothiazole
SMILESCC[n+]1cccc2c(-c3ccc4c(c3)C3(c5ccccc5-c5ccc(-c6ccc(-c7nc8ccccc8s7)cc6)cc53)c3ccccc3-4)ccc(OC)c21
InChIInChI=1S/C50H35N2OS/c1-3-52-28-10-13-40-35(26-27-46(53-2)48(40)52)34-23-25-39-37-12-5-7-15-42(37)50(44(39)30-34)41-14-6-4-11-36(41)38-24-22-33(29-43(38)50)31-18-20-32(21-19-31)49-51-45-16-8-9-17-47(45)54-49/h4-30H,3H2,1-2H3/q+1
InChIKeySATDAGRTVWCXME-UHFFFAOYSA-N
MW711.91 g/mol
LogP12.11
Rot. Bonds5

About 2-[4-[2'-(1-ethyl-8-methoxyquinolin-1-ium-5-yl)-9,9'-spirobi[fluorene]-2-yl]phenyl]-1,3-benzothiazole

2-[4-[2'-(1-ethyl-8-methoxyquinolin-1-ium-5-yl)-9,9'-spirobi[fluorene]-2-yl]phenyl]-1,3-benzothiazole (PubChem CID 123275634) has the molecular formula C50H35N2OS+ and a molecular weight of 711.91 g/mol. Its IUPAC name is 2-[4-[2'-(1-ethyl-8-methoxyquinolin-1-ium-5-yl)-9,9'-spirobi[fluorene]-2-yl]phenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-[2'-(1-ethyl-8-methoxyquinolin-1-ium-5-yl)-9,9'-spirobi[fluorene]-2-yl]phenyl]-1,3-benzothiazole
PubChem CID123275634
Molecular FormulaC50H35N2OS+
Molecular Weight711.91 g/mol
Exact Mass711.25
IUPAC Name2-[4-[2'-(1-ethyl-8-methoxyquinolin-1-ium-5-yl)-9,9'-spirobi[fluorene]-2-yl]phenyl]-1,3-benzothiazole
SMILESCC[n+]1cccc2c(-c3ccc4c(c3)C3(c5ccccc5-c5ccc(-c6ccc(-c7nc8ccccc8s7)cc6)cc53)c3ccccc3-4)ccc(OC)c21
InChIInChI=1S/C50H35N2OS/c1-3-52-28-10-13-40-35(26-27-46(53-2)48(40)52)34-23-25-39-37-12-5-7-15-42(37)50(44(39)30-34)41-14-6-4-11-36(41)38-24-22-33(29-43(38)50)31-18-20-32(21-19-31)49-51-45-16-8-9-17-47(45)54-49/h4-30H,3H2,1-2H3/q+1
InChIKeySATDAGRTVWCXME-UHFFFAOYSA-N
XLogP12.11
TPSA26.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.91
LogP ≤ 512.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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'-(1-ethyl-8-methoxyquinolin-1-ium-5-yl)-9,9'-spirobi[fluorene]-2-yl]phenyl]-1,3-benzothiazole?
The IUPAC name of 2-[4-[2'-(1-ethyl-8-methoxyquinolin-1-ium-5-yl)-9,9'-spirobi[fluorene]-2-yl]phenyl]-1,3-benzothiazole (CID 123275634) is 2-[4-[2'-(1-ethyl-8-methoxyquinolin-1-ium-5-yl)-9,9'-spirobi[fluorene]-2-yl]phenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[4-[2'-(1-ethyl-8-methoxyquinolin-1-ium-5-yl)-9,9'-spirobi[fluorene]-2-yl]phenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[4-[2'-(1-ethyl-8-methoxyquinolin-1-ium-5-yl)-9,9'-spirobi[fluorene]-2-yl]phenyl]-1,3-benzothiazole is CC[n+]1cccc2c(-c3ccc4c(c3)C3(c5ccccc5-c5ccc(-c6ccc(-c7nc8ccccc8s7)cc6)cc53)c3ccccc3-4)ccc(OC)c21.
What is the InChIKey of 2-[4-[2'-(1-ethyl-8-methoxyquinolin-1-ium-5-yl)-9,9'-spirobi[fluorene]-2-yl]phenyl]-1,3-benzothiazole?
The InChIKey is SATDAGRTVWCXME-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H35N2OS/c1-3-52-28-10-13-40-35(26-27-46(53-2)48(40)52)34-23-25-39-37-12-5-7-15-42(37)50(44(39)30-34)41-14-6-4-11-36(41)38-24-22-33(29-43(38)50)31-18-20-32(21-19-31)49-51-45-16-8-9-17-47(45)54-49/h4-30H,3H2,1-2H3/q+1.
What are the key properties of 2-[4-[2'-(1-ethyl-8-methoxyquinolin-1-ium-5-yl)-9,9'-spirobi[fluorene]-2-yl]phenyl]-1,3-benzothiazole?
2-[4-[2'-(1-ethyl-8-methoxyquinolin-1-ium-5-yl)-9,9'-spirobi[fluorene]-2-yl]phenyl]-1,3-benzothiazole has a molecular weight of 711.91 g/mol, XLogP of 12.11, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2'-(1-ethyl-8-methoxyquinolin-1-ium-5-yl)-9,9'-spirobi[fluorene]-2-yl]phenyl]-1,3-benzothiazole is sourced from PubChem (CID 123275634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).