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

C50H31NOS — CID 67888445

IUPAC2-(4-dibenzothiophen-4-ylphenyl)-7-(9,9-diphenylfluoren-2-yl)-1,3-benzoxazole
SMILESc1ccc(C2(c3ccccc3)c3ccccc3-c3ccc(-c4cccc5nc(-c6ccc(-c7cccc8c7sc7ccccc78)cc6)oc45)cc32)cc1
InChIInChI=1S/C50H31NOS/c1-3-13-35(14-4-1)50(36-15-5-2-6-16-36)43-22-9-7-17-39(43)40-30-29-34(31-44(40)50)37-19-12-23-45-47(37)52-49(51-45)33-27-25-32(26-28-33)38-20-11-21-42-41-18-8-10-24-46(41)53-48(38)42/h1-31H
InChIKeyUKZRLLYHIXWZID-UHFFFAOYSA-N
MW693.87 g/mol
LogP13.56
Rot. Bonds5

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

2-(4-dibenzothiophen-4-ylphenyl)-7-(9,9-diphenylfluoren-2-yl)-1,3-benzoxazole (PubChem CID 67888445) has the molecular formula C50H31NOS and a molecular weight of 693.87 g/mol. Its IUPAC name is 2-(4-dibenzothiophen-4-ylphenyl)-7-(9,9-diphenylfluoren-2-yl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-(4-dibenzothiophen-4-ylphenyl)-7-(9,9-diphenylfluoren-2-yl)-1,3-benzoxazole
PubChem CID67888445
Molecular FormulaC50H31NOS
Molecular Weight693.87 g/mol
Exact Mass693.21
IUPAC Name2-(4-dibenzothiophen-4-ylphenyl)-7-(9,9-diphenylfluoren-2-yl)-1,3-benzoxazole
SMILESc1ccc(C2(c3ccccc3)c3ccccc3-c3ccc(-c4cccc5nc(-c6ccc(-c7cccc8c7sc7ccccc78)cc6)oc45)cc32)cc1
InChIInChI=1S/C50H31NOS/c1-3-13-35(14-4-1)50(36-15-5-2-6-16-36)43-22-9-7-17-39(43)40-30-29-34(31-44(40)50)37-19-12-23-45-47(37)52-49(51-45)33-27-25-32(26-28-33)38-20-11-21-42-41-18-8-10-24-46(41)53-48(38)42/h1-31H
InChIKeyUKZRLLYHIXWZID-UHFFFAOYSA-N
XLogP13.56
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.87
LogP ≤ 513.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(4-dibenzothiophen-4-ylphenyl)-7-(9,9-diphenylfluoren-2-yl)-1,3-benzoxazole with MolForge

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Related Compounds

Fluorescent brightener 184
CID 292429
5-[2-[4-(4-Fluorophenyl)-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]thiophene-2-carboxylic acid
CID 137385146
5,7-Di-tert-butyl-2-(thiophen-2-yl)benzo[d]oxazole
CID 16727572
2,2'-Thiene-2,5-diylbis[5-(2-phenylpropan-2-yl)-1,3-benzoxazole]
CID 2193687
5-phenyl-2-[(E)-2-thiophen-2-ylethenyl]-1,3-benzoxazole
CID 5992288
5,7-Ditert-butyl-2-(3-thienyl)-1,3-benzoxazole
CID 16727614
5,7-Ditert-butyl-2-(4-methylsulfanylphenyl)-1,3-benzoxazole
CID 16727617
2-[4-(Dibenzothiophen-4-yl)phenyl]benzoxazole
CID 67607725
2-[4-(2,8-Diphenyldibenzothiophen-4-yl)phenyl]benzoxazole
CID 67608627
2-(2-Thienyl)naphtho[2,1-d]oxazole
CID 129758255
2-[6-[2-[2-[4-(Trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]propan-2-ylsulfanyl]-1-benzothiophen-3-yl]acetic acid
CID 10007114
2-[6-[1-[2-[4-(Trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]ethylsulfanyl]-1-benzothiophen-3-yl]acetic acid
CID 10029424

Frequently Asked Questions

What is the IUPAC name of 2-(4-dibenzothiophen-4-ylphenyl)-7-(9,9-diphenylfluoren-2-yl)-1,3-benzoxazole?
The IUPAC name of 2-(4-dibenzothiophen-4-ylphenyl)-7-(9,9-diphenylfluoren-2-yl)-1,3-benzoxazole (CID 67888445) is 2-(4-dibenzothiophen-4-ylphenyl)-7-(9,9-diphenylfluoren-2-yl)-1,3-benzoxazole.
What is the SMILES notation for 2-(4-dibenzothiophen-4-ylphenyl)-7-(9,9-diphenylfluoren-2-yl)-1,3-benzoxazole?
The canonical SMILES for 2-(4-dibenzothiophen-4-ylphenyl)-7-(9,9-diphenylfluoren-2-yl)-1,3-benzoxazole is c1ccc(C2(c3ccccc3)c3ccccc3-c3ccc(-c4cccc5nc(-c6ccc(-c7cccc8c7sc7ccccc78)cc6)oc45)cc32)cc1.
What is the InChIKey of 2-(4-dibenzothiophen-4-ylphenyl)-7-(9,9-diphenylfluoren-2-yl)-1,3-benzoxazole?
The InChIKey is UKZRLLYHIXWZID-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H31NOS/c1-3-13-35(14-4-1)50(36-15-5-2-6-16-36)43-22-9-7-17-39(43)40-30-29-34(31-44(40)50)37-19-12-23-45-47(37)52-49(51-45)33-27-25-32(26-28-33)38-20-11-21-42-41-18-8-10-24-46(41)53-48(38)42/h1-31H.
What are the key properties of 2-(4-dibenzothiophen-4-ylphenyl)-7-(9,9-diphenylfluoren-2-yl)-1,3-benzoxazole?
2-(4-dibenzothiophen-4-ylphenyl)-7-(9,9-diphenylfluoren-2-yl)-1,3-benzoxazole has a molecular weight of 693.87 g/mol, XLogP of 13.56, 5 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-diphenylfluoren-2-yl)-1,3-benzoxazole is sourced from PubChem (CID 67888445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).