6-methyl-2-[3-(6-methyl-1,3-benzothiazol-2-yl)-5-(4-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)phenyl]-1,3-benzothiazole

C53H34N2OS2 — CID 165061992

IUPAC6-methyl-2-[3-(6-methyl-1,3-benzothiazol-2-yl)-5-(4-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)phenyl]-1,3-benzothiazole
SMILESCc1ccc2nc(-c3cc(-c4ccc(-c5ccc6c(c5)C5(c7ccccc7Oc7ccccc75)c5ccccc5-6)cc4)cc(-c4nc5ccc(C)cc5s4)c3)sc2c1
InChIInChI=1S/C53H34N2OS2/c1-31-15-23-45-49(25-31)57-51(54-45)37-27-36(28-38(29-37)52-55-46-24-16-32(2)26-50(46)58-52)34-19-17-33(18-20-34)35-21-22-40-39-9-3-4-10-41(39)53(44(40)30-35)42-11-5-7-13-47(42)56-48-14-8-6-12-43(48)53/h3-30H,1-2H3
InChIKeyXMPXXBOFAYNEIX-UHFFFAOYSA-N
MW779.00 g/mol
LogP14.66
Rot. Bonds4

About 6-methyl-2-[3-(6-methyl-1,3-benzothiazol-2-yl)-5-(4-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)phenyl]-1,3-benzothiazole

6-methyl-2-[3-(6-methyl-1,3-benzothiazol-2-yl)-5-(4-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)phenyl]-1,3-benzothiazole (PubChem CID 165061992) has the molecular formula C53H34N2OS2 and a molecular weight of 779.00 g/mol. Its IUPAC name is 6-methyl-2-[3-(6-methyl-1,3-benzothiazol-2-yl)-5-(4-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)phenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name6-methyl-2-[3-(6-methyl-1,3-benzothiazol-2-yl)-5-(4-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)phenyl]-1,3-benzothiazole
PubChem CID165061992
Molecular FormulaC53H34N2OS2
Molecular Weight779.00 g/mol
Exact Mass778.21
IUPAC Name6-methyl-2-[3-(6-methyl-1,3-benzothiazol-2-yl)-5-(4-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)phenyl]-1,3-benzothiazole
SMILESCc1ccc2nc(-c3cc(-c4ccc(-c5ccc6c(c5)C5(c7ccccc7Oc7ccccc75)c5ccccc5-6)cc4)cc(-c4nc5ccc(C)cc5s4)c3)sc2c1
InChIInChI=1S/C53H34N2OS2/c1-31-15-23-45-49(25-31)57-51(54-45)37-27-36(28-38(29-37)52-55-46-24-16-32(2)26-50(46)58-52)34-19-17-33(18-20-34)35-21-22-40-39-9-3-4-10-41(39)53(44(40)30-35)42-11-5-7-13-47(42)56-48-14-8-6-12-43(48)53/h3-30H,1-2H3
InChIKeyXMPXXBOFAYNEIX-UHFFFAOYSA-N
XLogP14.66
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.00
LogP ≤ 514.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(1,3-benzothiazol-2-yl)-5-(3-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)phenyl]-1,3-benzoxazole
CID 164783951
2-[3-(1,3-benzothiazol-2-yl)-5-(3-spiro[fluorene-9,9'-xanthene]-4-ylphenyl)phenyl]-1,3-benzothiazole
CID 164783626
CID 122498145
CID 122498145
3-methyl-2'-phenylspiro[fluorene-9,9'-xanthene]
CID 170243199
2,7-dimethylspiro[fluorene-9,9'-xanthene]
CID 58250911
2-[3-(1,3-benzothiazol-2-yl)-5-[4-(10-phenylspiro[acridine-9,9'-fluorene]-2'-yl)phenyl]phenyl]-1,3-benzothiazole
CID 164783470
2-[4-(3,5-dichlorophenyl)phenyl]spiro[fluorene-9,9'-xanthene]
CID 164783629
2-phenyl-4-(3-phenylphenyl)-6-spiro[tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene-14,9'-xanthene]-11-yl-1,3,5-triazine
CID 134571369
2-(3,5-diphenylphenyl)-4-phenyl-6-spiro[tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene-14,9'-xanthene]-11-yl-1,3,5-triazine
CID 134571454
2,4-diphenyl-6-[7-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-xanthene]-2-yl]-1,3,5-triazine
CID 153297845
4-[7-[2-(4-methylphenyl)-6-phenylpyridin-1-ium-4-yl]spiro[fluorene-9,9'-xanthene]-2-yl]-2,6-diphenylpyridine
CID 142509797
2-[3-(1,3-benzothiazol-2-yl)-5-spiro[benzo[b]fluorene-11,9'-thioxanthene]-2-ylphenyl]-1,3-benzothiazole
CID 164783916

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[3-(6-methyl-1,3-benzothiazol-2-yl)-5-(4-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)phenyl]-1,3-benzothiazole?
The IUPAC name of 6-methyl-2-[3-(6-methyl-1,3-benzothiazol-2-yl)-5-(4-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)phenyl]-1,3-benzothiazole (CID 165061992) is 6-methyl-2-[3-(6-methyl-1,3-benzothiazol-2-yl)-5-(4-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)phenyl]-1,3-benzothiazole.
What is the SMILES notation for 6-methyl-2-[3-(6-methyl-1,3-benzothiazol-2-yl)-5-(4-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)phenyl]-1,3-benzothiazole?
The canonical SMILES for 6-methyl-2-[3-(6-methyl-1,3-benzothiazol-2-yl)-5-(4-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)phenyl]-1,3-benzothiazole is Cc1ccc2nc(-c3cc(-c4ccc(-c5ccc6c(c5)C5(c7ccccc7Oc7ccccc75)c5ccccc5-6)cc4)cc(-c4nc5ccc(C)cc5s4)c3)sc2c1.
What is the InChIKey of 6-methyl-2-[3-(6-methyl-1,3-benzothiazol-2-yl)-5-(4-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)phenyl]-1,3-benzothiazole?
The InChIKey is XMPXXBOFAYNEIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H34N2OS2/c1-31-15-23-45-49(25-31)57-51(54-45)37-27-36(28-38(29-37)52-55-46-24-16-32(2)26-50(46)58-52)34-19-17-33(18-20-34)35-21-22-40-39-9-3-4-10-41(39)53(44(40)30-35)42-11-5-7-13-47(42)56-48-14-8-6-12-43(48)53/h3-30H,1-2H3.
What are the key properties of 6-methyl-2-[3-(6-methyl-1,3-benzothiazol-2-yl)-5-(4-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)phenyl]-1,3-benzothiazole?
6-methyl-2-[3-(6-methyl-1,3-benzothiazol-2-yl)-5-(4-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)phenyl]-1,3-benzothiazole has a molecular weight of 779.00 g/mol, XLogP of 14.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[3-(6-methyl-1,3-benzothiazol-2-yl)-5-(4-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)phenyl]-1,3-benzothiazole is sourced from PubChem (CID 165061992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).