2-[6-(1,3-benzoxazol-2-yl)-9-dibenzothiophen-2-ylcarbazol-3-yl]-1,3-benzoxazole

C38H21N3O2S — CID 155366606

IUPAC2-[6-(1,3-benzoxazol-2-yl)-9-dibenzothiophen-2-ylcarbazol-3-yl]-1,3-benzoxazole
SMILESc1ccc2oc(-c3ccc4c(c3)c3cc(-c5nc6ccccc6o5)ccc3n4-c3ccc4sc5ccccc5c4c3)nc2c1
InChIInChI=1S/C38H21N3O2S/c1-6-12-35-25(7-1)28-21-24(15-18-36(28)44-35)41-31-16-13-22(37-39-29-8-2-4-10-33(29)42-37)19-26(31)27-20-23(14-17-32(27)41)38-40-30-9-3-5-11-34(30)43-38/h1-21H
InChIKeyHROIRASPCCHUJX-UHFFFAOYSA-N
MW583.67 g/mol
LogP10.77
Rot. Bonds3

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

2-[6-(1,3-benzoxazol-2-yl)-9-dibenzothiophen-2-ylcarbazol-3-yl]-1,3-benzoxazole (PubChem CID 155366606) has the molecular formula C38H21N3O2S and a molecular weight of 583.67 g/mol. Its IUPAC name is 2-[6-(1,3-benzoxazol-2-yl)-9-dibenzothiophen-2-ylcarbazol-3-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[6-(1,3-benzoxazol-2-yl)-9-dibenzothiophen-2-ylcarbazol-3-yl]-1,3-benzoxazole
PubChem CID155366606
Molecular FormulaC38H21N3O2S
Molecular Weight583.67 g/mol
Exact Mass583.14
IUPAC Name2-[6-(1,3-benzoxazol-2-yl)-9-dibenzothiophen-2-ylcarbazol-3-yl]-1,3-benzoxazole
SMILESc1ccc2oc(-c3ccc4c(c3)c3cc(-c5nc6ccccc6o5)ccc3n4-c3ccc4sc5ccccc5c4c3)nc2c1
InChIInChI=1S/C38H21N3O2S/c1-6-12-35-25(7-1)28-21-24(15-18-36(28)44-35)41-31-16-13-22(37-39-29-8-2-4-10-33(29)42-37)19-26(31)27-20-23(14-17-32(27)41)38-40-30-9-3-5-11-34(30)43-38/h1-21H
InChIKeyHROIRASPCCHUJX-UHFFFAOYSA-N
XLogP10.77
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.67
LogP ≤ 510.77
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-dibenzothiophen-2-ylcarbazol-3-yl]-1,3-benzoxazole?
The IUPAC name of 2-[6-(1,3-benzoxazol-2-yl)-9-dibenzothiophen-2-ylcarbazol-3-yl]-1,3-benzoxazole (CID 155366606) is 2-[6-(1,3-benzoxazol-2-yl)-9-dibenzothiophen-2-ylcarbazol-3-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[6-(1,3-benzoxazol-2-yl)-9-dibenzothiophen-2-ylcarbazol-3-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[6-(1,3-benzoxazol-2-yl)-9-dibenzothiophen-2-ylcarbazol-3-yl]-1,3-benzoxazole is c1ccc2oc(-c3ccc4c(c3)c3cc(-c5nc6ccccc6o5)ccc3n4-c3ccc4sc5ccccc5c4c3)nc2c1.
What is the InChIKey of 2-[6-(1,3-benzoxazol-2-yl)-9-dibenzothiophen-2-ylcarbazol-3-yl]-1,3-benzoxazole?
The InChIKey is HROIRASPCCHUJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H21N3O2S/c1-6-12-35-25(7-1)28-21-24(15-18-36(28)44-35)41-31-16-13-22(37-39-29-8-2-4-10-33(29)42-37)19-26(31)27-20-23(14-17-32(27)41)38-40-30-9-3-5-11-34(30)43-38/h1-21H.
What are the key properties of 2-[6-(1,3-benzoxazol-2-yl)-9-dibenzothiophen-2-ylcarbazol-3-yl]-1,3-benzoxazole?
2-[6-(1,3-benzoxazol-2-yl)-9-dibenzothiophen-2-ylcarbazol-3-yl]-1,3-benzoxazole has a molecular weight of 583.67 g/mol, XLogP of 10.77, 3 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-dibenzothiophen-2-ylcarbazol-3-yl]-1,3-benzoxazole is sourced from PubChem (CID 155366606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).