5-methyl-2-[3-(5-methyl-1,3-benzoxazol-2-yl)-5-spiro[fluorene-9,9'-thioxanthene]-3-ylphenyl]-1,3-benzoxazole

C47H30N2O2S — CID 165057284

IUPAC5-methyl-2-[3-(5-methyl-1,3-benzoxazol-2-yl)-5-spiro[fluorene-9,9'-thioxanthene]-3-ylphenyl]-1,3-benzoxazole
SMILESCc1ccc2oc(-c3cc(-c4ccc5c(c4)-c4ccccc4C54c5ccccc5Sc5ccccc54)cc(-c4nc5cc(C)ccc5o4)c3)nc2c1
InChIInChI=1S/C47H30N2O2S/c1-27-15-19-41-39(21-27)48-45(50-41)31-23-30(24-32(25-31)46-49-40-22-28(2)16-20-42(40)51-46)29-17-18-36-34(26-29)33-9-3-4-10-35(33)47(36)37-11-5-7-13-43(37)52-44-14-8-6-12-38(44)47/h3-26H,1-2H3
InChIKeyOXBJRFMERPHNCA-UHFFFAOYSA-N
MW686.84 g/mol
LogP12.41
Rot. Bonds3

About 5-methyl-2-[3-(5-methyl-1,3-benzoxazol-2-yl)-5-spiro[fluorene-9,9'-thioxanthene]-3-ylphenyl]-1,3-benzoxazole

5-methyl-2-[3-(5-methyl-1,3-benzoxazol-2-yl)-5-spiro[fluorene-9,9'-thioxanthene]-3-ylphenyl]-1,3-benzoxazole (PubChem CID 165057284) has the molecular formula C47H30N2O2S and a molecular weight of 686.84 g/mol. Its IUPAC name is 5-methyl-2-[3-(5-methyl-1,3-benzoxazol-2-yl)-5-spiro[fluorene-9,9'-thioxanthene]-3-ylphenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name5-methyl-2-[3-(5-methyl-1,3-benzoxazol-2-yl)-5-spiro[fluorene-9,9'-thioxanthene]-3-ylphenyl]-1,3-benzoxazole
PubChem CID165057284
Molecular FormulaC47H30N2O2S
Molecular Weight686.84 g/mol
Exact Mass686.20
IUPAC Name5-methyl-2-[3-(5-methyl-1,3-benzoxazol-2-yl)-5-spiro[fluorene-9,9'-thioxanthene]-3-ylphenyl]-1,3-benzoxazole
SMILESCc1ccc2oc(-c3cc(-c4ccc5c(c4)-c4ccccc4C54c5ccccc5Sc5ccccc54)cc(-c4nc5cc(C)ccc5o4)c3)nc2c1
InChIInChI=1S/C47H30N2O2S/c1-27-15-19-41-39(21-27)48-45(50-41)31-23-30(24-32(25-31)46-49-40-22-28(2)16-20-42(40)51-46)29-17-18-36-34(26-29)33-9-3-4-10-35(33)47(36)37-11-5-7-13-43(37)52-44-14-8-6-12-38(44)47/h3-26H,1-2H3
InChIKeyOXBJRFMERPHNCA-UHFFFAOYSA-N
XLogP12.41
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.84
LogP ≤ 512.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-methyl-2-[3-(5-methyl-1,3-benzoxazol-2-yl)-5-spiro[fluorene-9,9'-thioxanthene]-3-ylphenyl]-1,3-benzoxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-(1,3-benzoxazol-2-yl)-5-[3-(3-spiro[fluorene-9,9'-xanthene]-3-ylphenyl)phenyl]phenyl]-1,3-benzoxazole
CID 164783955
2-[3-(1,3-benzoxazol-2-yl)-5-(2-spiro[fluorene-9,9'-xanthene]-3-ylphenyl)phenyl]-1,3-benzoxazole
CID 164783727
2-[4-[3,5-bis[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]-5-methyl-1,3-benzoxazole
CID 22960109
2-[3-(1,3-benzoxazol-2-yl)-5-[3-(9-methyl-9-phenylfluoren-3-yl)phenyl]phenyl]-1,3-benzoxazole
CID 164803807
2-[3-([1,3]oxazolo[5,4-c]pyridin-2-yl)-5-spiro[fluorene-9,9'-xanthene]-3-ylphenyl]-[1,3]oxazolo[5,4-c]pyridine
CID 164783900
2-(3,5-dimethylphenyl)-5-methyl-1,3-benzoxazole
CID 46089200
5-methyl-2-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole
CID 11588133
2-[3-(1,3-benzoxazol-2-yl)-5-[3-(10-phenylspiro[acridine-9,9'-fluorene]-3'-yl)phenyl]phenyl]-1,3-benzoxazole
CID 164783879
5-methyl-2-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole
CID 950413
2-[3-(1,3-benzoxazol-2-yl)-5-[3-(9,9'-spirobi[fluorene]-2-yl)naphthalen-1-yl]phenyl]-1,3-benzoxazole
CID 164803864
5-[3-(1,2-diphenylbenzimidazol-5-yl)-5-spiro[fluorene-9,9'-thioxanthene]-3-ylphenyl]-1,2-diphenylbenzimidazole
CID 164783790
2-[3-(1,3-benzoxazol-2-yl)-5-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenyl]-1,3-benzoxazole
CID 164803998

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[3-(5-methyl-1,3-benzoxazol-2-yl)-5-spiro[fluorene-9,9'-thioxanthene]-3-ylphenyl]-1,3-benzoxazole?
The IUPAC name of 5-methyl-2-[3-(5-methyl-1,3-benzoxazol-2-yl)-5-spiro[fluorene-9,9'-thioxanthene]-3-ylphenyl]-1,3-benzoxazole (CID 165057284) is 5-methyl-2-[3-(5-methyl-1,3-benzoxazol-2-yl)-5-spiro[fluorene-9,9'-thioxanthene]-3-ylphenyl]-1,3-benzoxazole.
What is the SMILES notation for 5-methyl-2-[3-(5-methyl-1,3-benzoxazol-2-yl)-5-spiro[fluorene-9,9'-thioxanthene]-3-ylphenyl]-1,3-benzoxazole?
The canonical SMILES for 5-methyl-2-[3-(5-methyl-1,3-benzoxazol-2-yl)-5-spiro[fluorene-9,9'-thioxanthene]-3-ylphenyl]-1,3-benzoxazole is Cc1ccc2oc(-c3cc(-c4ccc5c(c4)-c4ccccc4C54c5ccccc5Sc5ccccc54)cc(-c4nc5cc(C)ccc5o4)c3)nc2c1.
What is the InChIKey of 5-methyl-2-[3-(5-methyl-1,3-benzoxazol-2-yl)-5-spiro[fluorene-9,9'-thioxanthene]-3-ylphenyl]-1,3-benzoxazole?
The InChIKey is OXBJRFMERPHNCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H30N2O2S/c1-27-15-19-41-39(21-27)48-45(50-41)31-23-30(24-32(25-31)46-49-40-22-28(2)16-20-42(40)51-46)29-17-18-36-34(26-29)33-9-3-4-10-35(33)47(36)37-11-5-7-13-43(37)52-44-14-8-6-12-38(44)47/h3-26H,1-2H3.
What are the key properties of 5-methyl-2-[3-(5-methyl-1,3-benzoxazol-2-yl)-5-spiro[fluorene-9,9'-thioxanthene]-3-ylphenyl]-1,3-benzoxazole?
5-methyl-2-[3-(5-methyl-1,3-benzoxazol-2-yl)-5-spiro[fluorene-9,9'-thioxanthene]-3-ylphenyl]-1,3-benzoxazole has a molecular weight of 686.84 g/mol, XLogP of 12.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[3-(5-methyl-1,3-benzoxazol-2-yl)-5-spiro[fluorene-9,9'-thioxanthene]-3-ylphenyl]-1,3-benzoxazole is sourced from PubChem (CID 165057284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).