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

C51H30N2OS2 — CID 164783626

IUPAC2-[3-(1,3-benzothiazol-2-yl)-5-(3-spiro[fluorene-9,9'-xanthene]-4-ylphenyl)phenyl]-1,3-benzothiazole
SMILESc1cc(-c2cc(-c3nc4ccccc4s3)cc(-c3nc4ccccc4s3)c2)cc(-c2cccc3c2-c2ccccc2C32c3ccccc3Oc3ccccc32)c1
InChIInChI=1S/C51H30N2OS2/c1-2-17-38-37(15-1)48-36(16-12-20-41(48)51(38)39-18-3-7-23-44(39)54-45-24-8-4-19-40(45)51)32-14-11-13-31(27-32)33-28-34(49-52-42-21-5-9-25-46(42)55-49)30-35(29-33)50-53-43-22-6-10-26-47(43)56-50/h1-30H
InChIKeyGRLWTSRSNFCVKN-UHFFFAOYSA-N
MW750.95 g/mol
LogP14.04
Rot. Bonds4

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

2-[3-(1,3-benzothiazol-2-yl)-5-(3-spiro[fluorene-9,9'-xanthene]-4-ylphenyl)phenyl]-1,3-benzothiazole (PubChem CID 164783626) has the molecular formula C51H30N2OS2 and a molecular weight of 750.95 g/mol. Its IUPAC name is 2-[3-(1,3-benzothiazol-2-yl)-5-(3-spiro[fluorene-9,9'-xanthene]-4-ylphenyl)phenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[3-(1,3-benzothiazol-2-yl)-5-(3-spiro[fluorene-9,9'-xanthene]-4-ylphenyl)phenyl]-1,3-benzothiazole
PubChem CID164783626
Molecular FormulaC51H30N2OS2
Molecular Weight750.95 g/mol
Exact Mass750.18
IUPAC Name2-[3-(1,3-benzothiazol-2-yl)-5-(3-spiro[fluorene-9,9'-xanthene]-4-ylphenyl)phenyl]-1,3-benzothiazole
SMILESc1cc(-c2cc(-c3nc4ccccc4s3)cc(-c3nc4ccccc4s3)c2)cc(-c2cccc3c2-c2ccccc2C32c3ccccc3Oc3ccccc32)c1
InChIInChI=1S/C51H30N2OS2/c1-2-17-38-37(15-1)48-36(16-12-20-41(48)51(38)39-18-3-7-23-44(39)54-45-24-8-4-19-40(45)51)32-14-11-13-31(27-32)33-28-34(49-52-42-21-5-9-25-46(42)55-49)30-35(29-33)50-53-43-22-6-10-26-47(43)56-50/h1-30H
InChIKeyGRLWTSRSNFCVKN-UHFFFAOYSA-N
XLogP14.04
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.95
LogP ≤ 514.04
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
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
2-phenyl-4-(3-phenylphenyl)-6-(3-spiro[fluorene-9,9'-xanthene]-4-ylphenyl)-1,3,5-triazine
CID 146326904
CID 122498145
CID 122498145
4-phenyl-2-(3-phenylphenyl)-6-spiro[fluorene-9,9'-xanthene]-4-ylpyrimidine
CID 146661051
N-[4-(3-phenylphenyl)phenyl]-3-spiro[fluorene-9,9'-xanthene]-4-yl-N-(3-spiro[fluorene-9,9'-xanthene]-4-ylphenyl)aniline
CID 138477053
2-phenyl-4-(4-phenylphenyl)-6-(4-spiro[fluorene-9,9'-xanthene]-4-ylphenyl)-1,3,5-triazine
CID 146326888
9,9-diphenyl-2-(9,9'-spirobi[fluorene]-4'-yl)xanthene
CID 170017230
2'-(9,9-diphenylfluoren-4-yl)spiro[fluorene-9,9'-xanthene]
CID 170018800
N-[4-(3-phenylphenyl)phenyl]-3-spiro[fluorene-9,9'-xanthene]-4-yl-N-(4-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)aniline
CID 138476242
2-(3-dibenzothiophen-4-ylphenyl)-4-(4-phenylphenyl)-6-spiro[fluorene-9,9'-xanthene]-2-yl-1,3,5-triazine;2-(3-dibenzothiophen-4-ylphenyl)-4-(4-phenylphenyl)-6-spiro[fluorene-9,9'-xanthene]-4-yl-1,3,5-triazine
CID 167685716
2-(3-dibenzothiophen-4-ylphenyl)-4-phenyl-6-spiro[fluorene-9,9'-xanthene]-4-yl-1,3,5-triazine
CID 166024927

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzothiazol-2-yl)-5-(3-spiro[fluorene-9,9'-xanthene]-4-ylphenyl)phenyl]-1,3-benzothiazole?
The IUPAC name of 2-[3-(1,3-benzothiazol-2-yl)-5-(3-spiro[fluorene-9,9'-xanthene]-4-ylphenyl)phenyl]-1,3-benzothiazole (CID 164783626) is 2-[3-(1,3-benzothiazol-2-yl)-5-(3-spiro[fluorene-9,9'-xanthene]-4-ylphenyl)phenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[3-(1,3-benzothiazol-2-yl)-5-(3-spiro[fluorene-9,9'-xanthene]-4-ylphenyl)phenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[3-(1,3-benzothiazol-2-yl)-5-(3-spiro[fluorene-9,9'-xanthene]-4-ylphenyl)phenyl]-1,3-benzothiazole is c1cc(-c2cc(-c3nc4ccccc4s3)cc(-c3nc4ccccc4s3)c2)cc(-c2cccc3c2-c2ccccc2C32c3ccccc3Oc3ccccc32)c1.
What is the InChIKey of 2-[3-(1,3-benzothiazol-2-yl)-5-(3-spiro[fluorene-9,9'-xanthene]-4-ylphenyl)phenyl]-1,3-benzothiazole?
The InChIKey is GRLWTSRSNFCVKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H30N2OS2/c1-2-17-38-37(15-1)48-36(16-12-20-41(48)51(38)39-18-3-7-23-44(39)54-45-24-8-4-19-40(45)51)32-14-11-13-31(27-32)33-28-34(49-52-42-21-5-9-25-46(42)55-49)30-35(29-33)50-53-43-22-6-10-26-47(43)56-50/h1-30H.
What are the key properties of 2-[3-(1,3-benzothiazol-2-yl)-5-(3-spiro[fluorene-9,9'-xanthene]-4-ylphenyl)phenyl]-1,3-benzothiazole?
2-[3-(1,3-benzothiazol-2-yl)-5-(3-spiro[fluorene-9,9'-xanthene]-4-ylphenyl)phenyl]-1,3-benzothiazole has a molecular weight of 750.95 g/mol, XLogP of 14.04, 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-(3-spiro[fluorene-9,9'-xanthene]-4-ylphenyl)phenyl]-1,3-benzothiazole is sourced from PubChem (CID 164783626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).