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

C51H30N2S3 — CID 164783772

IUPAC2-[3-(1,3-benzothiazol-2-yl)-5-(2,3,4,6-tetradeuterio-5-spiro[fluorene-9,9'-thioxanthene]-3-ylphenyl)phenyl]-1,3-benzothiazole
SMILES[2H]c1c([2H])c(-c2cc(-c3nc4ccccc4s3)cc(-c3nc4ccccc4s3)c2)c([2H])c(-c2ccc3c(c2)-c2ccccc2C32c3ccccc3Sc3ccccc32)c1[2H]
InChIInChI=1S/C51H30N2S3/c1-2-15-39-37(14-1)38-30-33(24-25-40(38)51(39)41-16-3-7-20-45(41)54-46-21-8-4-17-42(46)51)31-12-11-13-32(26-31)34-27-35(49-52-43-18-5-9-22-47(43)55-49)29-36(28-34)50-53-44-19-6-10-23-48(44)56-50/h1-30H/i11D,12D,13D,26D
InChIKeyQFCHUKGALVWFTL-HVEGZYIMSA-N
MW771.04 g/mol
LogP14.40
Rot. Bonds4

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

2-[3-(1,3-benzothiazol-2-yl)-5-(2,3,4,6-tetradeuterio-5-spiro[fluorene-9,9'-thioxanthene]-3-ylphenyl)phenyl]-1,3-benzothiazole (PubChem CID 164783772) has the molecular formula C51H30N2S3 and a molecular weight of 771.04 g/mol. Its IUPAC name is 2-[3-(1,3-benzothiazol-2-yl)-5-(2,3,4,6-tetradeuterio-5-spiro[fluorene-9,9'-thioxanthene]-3-ylphenyl)phenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[3-(1,3-benzothiazol-2-yl)-5-(2,3,4,6-tetradeuterio-5-spiro[fluorene-9,9'-thioxanthene]-3-ylphenyl)phenyl]-1,3-benzothiazole
PubChem CID164783772
Molecular FormulaC51H30N2S3
Molecular Weight771.04 g/mol
Exact Mass770.18
IUPAC Name2-[3-(1,3-benzothiazol-2-yl)-5-(2,3,4,6-tetradeuterio-5-spiro[fluorene-9,9'-thioxanthene]-3-ylphenyl)phenyl]-1,3-benzothiazole
SMILES[2H]c1c([2H])c(-c2cc(-c3nc4ccccc4s3)cc(-c3nc4ccccc4s3)c2)c([2H])c(-c2ccc3c(c2)-c2ccccc2C32c3ccccc3Sc3ccccc32)c1[2H]
InChIInChI=1S/C51H30N2S3/c1-2-15-39-37(14-1)38-30-33(24-25-40(38)51(39)41-16-3-7-20-45(41)54-46-21-8-4-17-42(46)51)31-12-11-13-32(26-31)34-27-35(49-52-43-18-5-9-22-47(43)55-49)29-36(28-34)50-53-44-19-6-10-23-48(44)56-50/h1-30H/i11D,12D,13D,26D
InChIKeyQFCHUKGALVWFTL-HVEGZYIMSA-N
XLogP14.40
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.04
LogP ≤ 514.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[3-(1,3-benzothiazol-2-yl)-5-(2,3,4,6-tetradeuterio-5-spiro[fluorene-9,9'-thioxanthene]-3-ylphenyl)phenyl]-1,3-benzothiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzothiazol-2-yl)-5-(2,3,4,6-tetradeuterio-5-spiro[fluorene-9,9'-thioxanthene]-3-ylphenyl)phenyl]-1,3-benzothiazole?
The IUPAC name of 2-[3-(1,3-benzothiazol-2-yl)-5-(2,3,4,6-tetradeuterio-5-spiro[fluorene-9,9'-thioxanthene]-3-ylphenyl)phenyl]-1,3-benzothiazole (CID 164783772) is 2-[3-(1,3-benzothiazol-2-yl)-5-(2,3,4,6-tetradeuterio-5-spiro[fluorene-9,9'-thioxanthene]-3-ylphenyl)phenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[3-(1,3-benzothiazol-2-yl)-5-(2,3,4,6-tetradeuterio-5-spiro[fluorene-9,9'-thioxanthene]-3-ylphenyl)phenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[3-(1,3-benzothiazol-2-yl)-5-(2,3,4,6-tetradeuterio-5-spiro[fluorene-9,9'-thioxanthene]-3-ylphenyl)phenyl]-1,3-benzothiazole is [2H]c1c([2H])c(-c2cc(-c3nc4ccccc4s3)cc(-c3nc4ccccc4s3)c2)c([2H])c(-c2ccc3c(c2)-c2ccccc2C32c3ccccc3Sc3ccccc32)c1[2H].
What is the InChIKey of 2-[3-(1,3-benzothiazol-2-yl)-5-(2,3,4,6-tetradeuterio-5-spiro[fluorene-9,9'-thioxanthene]-3-ylphenyl)phenyl]-1,3-benzothiazole?
The InChIKey is QFCHUKGALVWFTL-HVEGZYIMSA-N. The full InChI is InChI=1S/C51H30N2S3/c1-2-15-39-37(14-1)38-30-33(24-25-40(38)51(39)41-16-3-7-20-45(41)54-46-21-8-4-17-42(46)51)31-12-11-13-32(26-31)34-27-35(49-52-43-18-5-9-22-47(43)55-49)29-36(28-34)50-53-44-19-6-10-23-48(44)56-50/h1-30H/i11D,12D,13D,26D.
What are the key properties of 2-[3-(1,3-benzothiazol-2-yl)-5-(2,3,4,6-tetradeuterio-5-spiro[fluorene-9,9'-thioxanthene]-3-ylphenyl)phenyl]-1,3-benzothiazole?
2-[3-(1,3-benzothiazol-2-yl)-5-(2,3,4,6-tetradeuterio-5-spiro[fluorene-9,9'-thioxanthene]-3-ylphenyl)phenyl]-1,3-benzothiazole has a molecular weight of 771.04 g/mol, XLogP of 14.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-benzothiazol-2-yl)-5-(2,3,4,6-tetradeuterio-5-spiro[fluorene-9,9'-thioxanthene]-3-ylphenyl)phenyl]-1,3-benzothiazole is sourced from PubChem (CID 164783772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).