2-(7'-dibenzothiophen-4-yl-9,9'-spirobi[fluorene]-2'-yl)-1,3-benzoxazole

C44H25NOS — CID 67888382

IUPAC2-(7'-dibenzothiophen-4-yl-9,9'-spirobi[fluorene]-2'-yl)-1,3-benzoxazole
SMILESc1ccc2c(c1)-c1ccccc1C21c2cc(-c3nc4ccccc4o3)ccc2-c2ccc(-c3cccc4c3sc3ccccc34)cc21
InChIInChI=1S/C44H25NOS/c1-4-15-35-29(10-1)30-11-2-5-16-36(30)44(35)37-24-26(28-13-9-14-34-33-12-3-8-19-41(33)47-42(28)34)20-22-31(37)32-23-21-27(25-38(32)44)43-45-39-17-6-7-18-40(39)46-43/h1-25H
InChIKeyKMJGLTVTEYIWNE-UHFFFAOYSA-N
MW615.76 g/mol
LogP11.87
Rot. Bonds2

About 2-(7'-dibenzothiophen-4-yl-9,9'-spirobi[fluorene]-2'-yl)-1,3-benzoxazole

2-(7'-dibenzothiophen-4-yl-9,9'-spirobi[fluorene]-2'-yl)-1,3-benzoxazole (PubChem CID 67888382) has the molecular formula C44H25NOS and a molecular weight of 615.76 g/mol. Its IUPAC name is 2-(7'-dibenzothiophen-4-yl-9,9'-spirobi[fluorene]-2'-yl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-(7'-dibenzothiophen-4-yl-9,9'-spirobi[fluorene]-2'-yl)-1,3-benzoxazole
PubChem CID67888382
Molecular FormulaC44H25NOS
Molecular Weight615.76 g/mol
Exact Mass615.17
IUPAC Name2-(7'-dibenzothiophen-4-yl-9,9'-spirobi[fluorene]-2'-yl)-1,3-benzoxazole
SMILESc1ccc2c(c1)-c1ccccc1C21c2cc(-c3nc4ccccc4o3)ccc2-c2ccc(-c3cccc4c3sc3ccccc34)cc21
InChIInChI=1S/C44H25NOS/c1-4-15-35-29(10-1)30-11-2-5-16-36(30)44(35)37-24-26(28-13-9-14-34-33-12-3-8-19-41(33)47-42(28)34)20-22-31(37)32-23-21-27(25-38(32)44)43-45-39-17-6-7-18-40(39)46-43/h1-25H
InChIKeyKMJGLTVTEYIWNE-UHFFFAOYSA-N
XLogP11.87
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.76
LogP ≤ 511.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(7'-dibenzothiophen-4-yl-9,9'-spirobi[fluorene]-2'-yl)-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

Frequently Asked Questions

What is the IUPAC name of 2-(7'-dibenzothiophen-4-yl-9,9'-spirobi[fluorene]-2'-yl)-1,3-benzoxazole?
The IUPAC name of 2-(7'-dibenzothiophen-4-yl-9,9'-spirobi[fluorene]-2'-yl)-1,3-benzoxazole (CID 67888382) is 2-(7'-dibenzothiophen-4-yl-9,9'-spirobi[fluorene]-2'-yl)-1,3-benzoxazole.
What is the SMILES notation for 2-(7'-dibenzothiophen-4-yl-9,9'-spirobi[fluorene]-2'-yl)-1,3-benzoxazole?
The canonical SMILES for 2-(7'-dibenzothiophen-4-yl-9,9'-spirobi[fluorene]-2'-yl)-1,3-benzoxazole is c1ccc2c(c1)-c1ccccc1C21c2cc(-c3nc4ccccc4o3)ccc2-c2ccc(-c3cccc4c3sc3ccccc34)cc21.
What is the InChIKey of 2-(7'-dibenzothiophen-4-yl-9,9'-spirobi[fluorene]-2'-yl)-1,3-benzoxazole?
The InChIKey is KMJGLTVTEYIWNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H25NOS/c1-4-15-35-29(10-1)30-11-2-5-16-36(30)44(35)37-24-26(28-13-9-14-34-33-12-3-8-19-41(33)47-42(28)34)20-22-31(37)32-23-21-27(25-38(32)44)43-45-39-17-6-7-18-40(39)46-43/h1-25H.
What are the key properties of 2-(7'-dibenzothiophen-4-yl-9,9'-spirobi[fluorene]-2'-yl)-1,3-benzoxazole?
2-(7'-dibenzothiophen-4-yl-9,9'-spirobi[fluorene]-2'-yl)-1,3-benzoxazole has a molecular weight of 615.76 g/mol, XLogP of 11.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7'-dibenzothiophen-4-yl-9,9'-spirobi[fluorene]-2'-yl)-1,3-benzoxazole is sourced from PubChem (CID 67888382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).