2-(4-dibenzothiophen-4-ylphenyl)-7-(9,9-dimethylfluoren-2-yl)-1,3-benzoxazole

C40H27NOS — CID 67888443

IUPAC2-(4-dibenzothiophen-4-ylphenyl)-7-(9,9-dimethylfluoren-2-yl)-1,3-benzoxazole
SMILESCC1(C)c2ccccc2-c2ccc(-c3cccc4nc(-c5ccc(-c6cccc7c6sc6ccccc67)cc5)oc34)cc21
InChIInChI=1S/C40H27NOS/c1-40(2)33-14-5-3-9-29(33)30-22-21-26(23-34(30)40)27-11-8-15-35-37(27)42-39(41-35)25-19-17-24(18-20-25)28-12-7-13-32-31-10-4-6-16-36(31)43-38(28)32/h3-23H,1-2H3
InChIKeyPYZJDUVQTNSKHQ-UHFFFAOYSA-N
MW569.73 g/mol
LogP11.50
Rot. Bonds3

About 2-(4-dibenzothiophen-4-ylphenyl)-7-(9,9-dimethylfluoren-2-yl)-1,3-benzoxazole

2-(4-dibenzothiophen-4-ylphenyl)-7-(9,9-dimethylfluoren-2-yl)-1,3-benzoxazole (PubChem CID 67888443) has the molecular formula C40H27NOS and a molecular weight of 569.73 g/mol. Its IUPAC name is 2-(4-dibenzothiophen-4-ylphenyl)-7-(9,9-dimethylfluoren-2-yl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-(4-dibenzothiophen-4-ylphenyl)-7-(9,9-dimethylfluoren-2-yl)-1,3-benzoxazole
PubChem CID67888443
Molecular FormulaC40H27NOS
Molecular Weight569.73 g/mol
Exact Mass569.18
IUPAC Name2-(4-dibenzothiophen-4-ylphenyl)-7-(9,9-dimethylfluoren-2-yl)-1,3-benzoxazole
SMILESCC1(C)c2ccccc2-c2ccc(-c3cccc4nc(-c5ccc(-c6cccc7c6sc6ccccc67)cc5)oc34)cc21
InChIInChI=1S/C40H27NOS/c1-40(2)33-14-5-3-9-29(33)30-22-21-26(23-34(30)40)27-11-8-15-35-37(27)42-39(41-35)25-19-17-24(18-20-25)28-12-7-13-32-31-10-4-6-16-36(31)43-38(28)32/h3-23H,1-2H3
InChIKeyPYZJDUVQTNSKHQ-UHFFFAOYSA-N
XLogP11.50
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.73
LogP ≤ 511.50
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-dimethylfluoren-2-yl)-1,3-benzoxazole?
The IUPAC name of 2-(4-dibenzothiophen-4-ylphenyl)-7-(9,9-dimethylfluoren-2-yl)-1,3-benzoxazole (CID 67888443) is 2-(4-dibenzothiophen-4-ylphenyl)-7-(9,9-dimethylfluoren-2-yl)-1,3-benzoxazole.
What is the SMILES notation for 2-(4-dibenzothiophen-4-ylphenyl)-7-(9,9-dimethylfluoren-2-yl)-1,3-benzoxazole?
The canonical SMILES for 2-(4-dibenzothiophen-4-ylphenyl)-7-(9,9-dimethylfluoren-2-yl)-1,3-benzoxazole is CC1(C)c2ccccc2-c2ccc(-c3cccc4nc(-c5ccc(-c6cccc7c6sc6ccccc67)cc5)oc34)cc21.
What is the InChIKey of 2-(4-dibenzothiophen-4-ylphenyl)-7-(9,9-dimethylfluoren-2-yl)-1,3-benzoxazole?
The InChIKey is PYZJDUVQTNSKHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H27NOS/c1-40(2)33-14-5-3-9-29(33)30-22-21-26(23-34(30)40)27-11-8-15-35-37(27)42-39(41-35)25-19-17-24(18-20-25)28-12-7-13-32-31-10-4-6-16-36(31)43-38(28)32/h3-23H,1-2H3.
What are the key properties of 2-(4-dibenzothiophen-4-ylphenyl)-7-(9,9-dimethylfluoren-2-yl)-1,3-benzoxazole?
2-(4-dibenzothiophen-4-ylphenyl)-7-(9,9-dimethylfluoren-2-yl)-1,3-benzoxazole has a molecular weight of 569.73 g/mol, XLogP of 11.50, 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-dimethylfluoren-2-yl)-1,3-benzoxazole is sourced from PubChem (CID 67888443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).