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

C50H29NOS — CID 67888442

IUPAC2-(4-dibenzothiophen-4-ylphenyl)-7-(9,9'-spirobi[fluorene]-2-yl)-1,3-benzoxazole
SMILESc1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2ccc(-c3cccc4nc(-c5ccc(-c6cccc7c6sc6ccccc67)cc5)oc34)cc21
InChIInChI=1S/C50H29NOS/c1-5-18-41-35(11-1)36-12-2-6-19-42(36)50(41)43-20-7-3-13-37(43)38-28-27-32(29-44(38)50)33-15-10-21-45-47(33)52-49(51-45)31-25-23-30(24-26-31)34-16-9-17-40-39-14-4-8-22-46(39)53-48(34)40/h1-29H
InChIKeySIVNVOPYDFNHCL-UHFFFAOYSA-N
MW691.86 g/mol
LogP13.54
Rot. Bonds3

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

2-(4-dibenzothiophen-4-ylphenyl)-7-(9,9'-spirobi[fluorene]-2-yl)-1,3-benzoxazole (PubChem CID 67888442) has the molecular formula C50H29NOS and a molecular weight of 691.86 g/mol. Its IUPAC name is 2-(4-dibenzothiophen-4-ylphenyl)-7-(9,9'-spirobi[fluorene]-2-yl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-(4-dibenzothiophen-4-ylphenyl)-7-(9,9'-spirobi[fluorene]-2-yl)-1,3-benzoxazole
PubChem CID67888442
Molecular FormulaC50H29NOS
Molecular Weight691.86 g/mol
Exact Mass691.20
IUPAC Name2-(4-dibenzothiophen-4-ylphenyl)-7-(9,9'-spirobi[fluorene]-2-yl)-1,3-benzoxazole
SMILESc1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2ccc(-c3cccc4nc(-c5ccc(-c6cccc7c6sc6ccccc67)cc5)oc34)cc21
InChIInChI=1S/C50H29NOS/c1-5-18-41-35(11-1)36-12-2-6-19-42(36)50(41)43-20-7-3-13-37(43)38-28-27-32(29-44(38)50)33-15-10-21-45-47(33)52-49(51-45)31-25-23-30(24-26-31)34-16-9-17-40-39-14-4-8-22-46(39)53-48(34)40/h1-29H
InChIKeySIVNVOPYDFNHCL-UHFFFAOYSA-N
XLogP13.54
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.86
LogP ≤ 513.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-dibenzothiophen-4-ylphenyl)-7-(9,9'-spirobi[fluorene]-2-yl)-1,3-benzoxazole?
The IUPAC name of 2-(4-dibenzothiophen-4-ylphenyl)-7-(9,9'-spirobi[fluorene]-2-yl)-1,3-benzoxazole (CID 67888442) is 2-(4-dibenzothiophen-4-ylphenyl)-7-(9,9'-spirobi[fluorene]-2-yl)-1,3-benzoxazole.
What is the SMILES notation for 2-(4-dibenzothiophen-4-ylphenyl)-7-(9,9'-spirobi[fluorene]-2-yl)-1,3-benzoxazole?
The canonical SMILES for 2-(4-dibenzothiophen-4-ylphenyl)-7-(9,9'-spirobi[fluorene]-2-yl)-1,3-benzoxazole is c1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2ccc(-c3cccc4nc(-c5ccc(-c6cccc7c6sc6ccccc67)cc5)oc34)cc21.
What is the InChIKey of 2-(4-dibenzothiophen-4-ylphenyl)-7-(9,9'-spirobi[fluorene]-2-yl)-1,3-benzoxazole?
The InChIKey is SIVNVOPYDFNHCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H29NOS/c1-5-18-41-35(11-1)36-12-2-6-19-42(36)50(41)43-20-7-3-13-37(43)38-28-27-32(29-44(38)50)33-15-10-21-45-47(33)52-49(51-45)31-25-23-30(24-26-31)34-16-9-17-40-39-14-4-8-22-46(39)53-48(34)40/h1-29H.
What are the key properties of 2-(4-dibenzothiophen-4-ylphenyl)-7-(9,9'-spirobi[fluorene]-2-yl)-1,3-benzoxazole?
2-(4-dibenzothiophen-4-ylphenyl)-7-(9,9'-spirobi[fluorene]-2-yl)-1,3-benzoxazole has a molecular weight of 691.86 g/mol, XLogP of 13.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-dibenzothiophen-4-ylphenyl)-7-(9,9'-spirobi[fluorene]-2-yl)-1,3-benzoxazole is sourced from PubChem (CID 67888442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).