2-[4-[8-[4-(1,3-benzothiazol-2-yl)phenyl]dibenzofuran-2-yl]phenyl]-1,3-benzoxazole

C38H22N2O2S — CID 147022050

IUPAC2-[4-[8-[4-(1,3-benzothiazol-2-yl)phenyl]dibenzofuran-2-yl]phenyl]-1,3-benzoxazole
SMILESc1ccc2oc(-c3ccc(-c4ccc5oc6ccc(-c7ccc(-c8nc9ccccc9s8)cc7)cc6c5c4)cc3)nc2c1
InChIInChI=1S/C38H22N2O2S/c1-3-7-35-31(5-1)39-37(42-35)25-13-9-23(10-14-25)27-17-19-33-29(21-27)30-22-28(18-20-34(30)41-33)24-11-15-26(16-12-24)38-40-32-6-2-4-8-36(32)43-38/h1-22H
InChIKeyAVXDVSVVGIVNKF-UHFFFAOYSA-N
MW570.67 g/mol
LogP11.00
Rot. Bonds4

About 2-[4-[8-[4-(1,3-benzothiazol-2-yl)phenyl]dibenzofuran-2-yl]phenyl]-1,3-benzoxazole

2-[4-[8-[4-(1,3-benzothiazol-2-yl)phenyl]dibenzofuran-2-yl]phenyl]-1,3-benzoxazole (PubChem CID 147022050) has the molecular formula C38H22N2O2S and a molecular weight of 570.67 g/mol. Its IUPAC name is 2-[4-[8-[4-(1,3-benzothiazol-2-yl)phenyl]dibenzofuran-2-yl]phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-[8-[4-(1,3-benzothiazol-2-yl)phenyl]dibenzofuran-2-yl]phenyl]-1,3-benzoxazole
PubChem CID147022050
Molecular FormulaC38H22N2O2S
Molecular Weight570.67 g/mol
Exact Mass570.14
IUPAC Name2-[4-[8-[4-(1,3-benzothiazol-2-yl)phenyl]dibenzofuran-2-yl]phenyl]-1,3-benzoxazole
SMILESc1ccc2oc(-c3ccc(-c4ccc5oc6ccc(-c7ccc(-c8nc9ccccc9s8)cc7)cc6c5c4)cc3)nc2c1
InChIInChI=1S/C38H22N2O2S/c1-3-7-35-31(5-1)39-37(42-35)25-13-9-23(10-14-25)27-17-19-33-29(21-27)30-22-28(18-20-34(30)41-33)24-11-15-26(16-12-24)38-40-32-6-2-4-8-36(32)43-38/h1-22H
InChIKeyAVXDVSVVGIVNKF-UHFFFAOYSA-N
XLogP11.00
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.67
LogP ≤ 511.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[8-[4-(1,3-benzothiazol-2-yl)phenyl]dibenzofuran-2-yl]phenyl]-1,3-benzoxazole?
The IUPAC name of 2-[4-[8-[4-(1,3-benzothiazol-2-yl)phenyl]dibenzofuran-2-yl]phenyl]-1,3-benzoxazole (CID 147022050) is 2-[4-[8-[4-(1,3-benzothiazol-2-yl)phenyl]dibenzofuran-2-yl]phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[4-[8-[4-(1,3-benzothiazol-2-yl)phenyl]dibenzofuran-2-yl]phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[4-[8-[4-(1,3-benzothiazol-2-yl)phenyl]dibenzofuran-2-yl]phenyl]-1,3-benzoxazole is c1ccc2oc(-c3ccc(-c4ccc5oc6ccc(-c7ccc(-c8nc9ccccc9s8)cc7)cc6c5c4)cc3)nc2c1.
What is the InChIKey of 2-[4-[8-[4-(1,3-benzothiazol-2-yl)phenyl]dibenzofuran-2-yl]phenyl]-1,3-benzoxazole?
The InChIKey is AVXDVSVVGIVNKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H22N2O2S/c1-3-7-35-31(5-1)39-37(42-35)25-13-9-23(10-14-25)27-17-19-33-29(21-27)30-22-28(18-20-34(30)41-33)24-11-15-26(16-12-24)38-40-32-6-2-4-8-36(32)43-38/h1-22H.
What are the key properties of 2-[4-[8-[4-(1,3-benzothiazol-2-yl)phenyl]dibenzofuran-2-yl]phenyl]-1,3-benzoxazole?
2-[4-[8-[4-(1,3-benzothiazol-2-yl)phenyl]dibenzofuran-2-yl]phenyl]-1,3-benzoxazole has a molecular weight of 570.67 g/mol, XLogP of 11.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[8-[4-(1,3-benzothiazol-2-yl)phenyl]dibenzofuran-2-yl]phenyl]-1,3-benzoxazole is sourced from PubChem (CID 147022050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).