2-[6-(1,3-benzoxazol-2-yl)-9-(4-dibenzothiophen-3-ylphenyl)carbazol-3-yl]-1,3-benzoxazole

C44H25N3O2S — CID 155366332

IUPAC2-[6-(1,3-benzoxazol-2-yl)-9-(4-dibenzothiophen-3-ylphenyl)carbazol-3-yl]-1,3-benzoxazole
SMILESc1ccc2oc(-c3ccc4c(c3)c3cc(-c5nc6ccccc6o5)ccc3n4-c3ccc(-c4ccc5c(c4)sc4ccccc45)cc3)nc2c1
InChIInChI=1S/C44H25N3O2S/c1-6-12-41-31(7-1)32-20-15-27(25-42(32)50-41)26-13-18-30(19-14-26)47-37-21-16-28(43-45-35-8-2-4-10-39(35)48-43)23-33(37)34-24-29(17-22-38(34)47)44-46-36-9-3-5-11-40(36)49-44/h1-25H
InChIKeyXHKKNRXULDLCSW-UHFFFAOYSA-N
MW659.77 g/mol
LogP12.44
Rot. Bonds4

About 2-[6-(1,3-benzoxazol-2-yl)-9-(4-dibenzothiophen-3-ylphenyl)carbazol-3-yl]-1,3-benzoxazole

2-[6-(1,3-benzoxazol-2-yl)-9-(4-dibenzothiophen-3-ylphenyl)carbazol-3-yl]-1,3-benzoxazole (PubChem CID 155366332) has the molecular formula C44H25N3O2S and a molecular weight of 659.77 g/mol. Its IUPAC name is 2-[6-(1,3-benzoxazol-2-yl)-9-(4-dibenzothiophen-3-ylphenyl)carbazol-3-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[6-(1,3-benzoxazol-2-yl)-9-(4-dibenzothiophen-3-ylphenyl)carbazol-3-yl]-1,3-benzoxazole
PubChem CID155366332
Molecular FormulaC44H25N3O2S
Molecular Weight659.77 g/mol
Exact Mass659.17
IUPAC Name2-[6-(1,3-benzoxazol-2-yl)-9-(4-dibenzothiophen-3-ylphenyl)carbazol-3-yl]-1,3-benzoxazole
SMILESc1ccc2oc(-c3ccc4c(c3)c3cc(-c5nc6ccccc6o5)ccc3n4-c3ccc(-c4ccc5c(c4)sc4ccccc45)cc3)nc2c1
InChIInChI=1S/C44H25N3O2S/c1-6-12-41-31(7-1)32-20-15-27(25-42(32)50-41)26-13-18-30(19-14-26)47-37-21-16-28(43-45-35-8-2-4-10-39(35)48-43)23-33(37)34-24-29(17-22-38(34)47)44-46-36-9-3-5-11-40(36)49-44/h1-25H
InChIKeyXHKKNRXULDLCSW-UHFFFAOYSA-N
XLogP12.44
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.77
LogP ≤ 512.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(1,3-benzoxazol-2-yl)-9-(4-dibenzothiophen-3-ylphenyl)carbazol-3-yl]-1,3-benzoxazole?
The IUPAC name of 2-[6-(1,3-benzoxazol-2-yl)-9-(4-dibenzothiophen-3-ylphenyl)carbazol-3-yl]-1,3-benzoxazole (CID 155366332) is 2-[6-(1,3-benzoxazol-2-yl)-9-(4-dibenzothiophen-3-ylphenyl)carbazol-3-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[6-(1,3-benzoxazol-2-yl)-9-(4-dibenzothiophen-3-ylphenyl)carbazol-3-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[6-(1,3-benzoxazol-2-yl)-9-(4-dibenzothiophen-3-ylphenyl)carbazol-3-yl]-1,3-benzoxazole is c1ccc2oc(-c3ccc4c(c3)c3cc(-c5nc6ccccc6o5)ccc3n4-c3ccc(-c4ccc5c(c4)sc4ccccc45)cc3)nc2c1.
What is the InChIKey of 2-[6-(1,3-benzoxazol-2-yl)-9-(4-dibenzothiophen-3-ylphenyl)carbazol-3-yl]-1,3-benzoxazole?
The InChIKey is XHKKNRXULDLCSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H25N3O2S/c1-6-12-41-31(7-1)32-20-15-27(25-42(32)50-41)26-13-18-30(19-14-26)47-37-21-16-28(43-45-35-8-2-4-10-39(35)48-43)23-33(37)34-24-29(17-22-38(34)47)44-46-36-9-3-5-11-40(36)49-44/h1-25H.
What are the key properties of 2-[6-(1,3-benzoxazol-2-yl)-9-(4-dibenzothiophen-3-ylphenyl)carbazol-3-yl]-1,3-benzoxazole?
2-[6-(1,3-benzoxazol-2-yl)-9-(4-dibenzothiophen-3-ylphenyl)carbazol-3-yl]-1,3-benzoxazole has a molecular weight of 659.77 g/mol, XLogP of 12.44, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(1,3-benzoxazol-2-yl)-9-(4-dibenzothiophen-3-ylphenyl)carbazol-3-yl]-1,3-benzoxazole is sourced from PubChem (CID 155366332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).