[2-(1,3-benzoxazol-2-yl)-4,6-bis(4-pyridin-3-ylphenyl)phenyl] hypochlorite

C35H22ClN3O2 — CID 134224092

IUPAC[2-(1,3-benzoxazol-2-yl)-4,6-bis(4-pyridin-3-ylphenyl)phenyl] hypochlorite
SMILESClOc1c(-c2ccc(-c3cccnc3)cc2)cc(-c2ccc(-c3cccnc3)cc2)cc1-c1nc2ccccc2o1
InChIInChI=1S/C35H22ClN3O2/c36-41-34-30(26-15-13-24(14-16-26)28-6-4-18-38-22-28)19-29(20-31(34)35-39-32-7-1-2-8-33(32)40-35)25-11-9-23(10-12-25)27-5-3-17-37-21-27/h1-22H
InChIKeyWGZUBFGSTRQTEN-UHFFFAOYSA-N
MW552.03 g/mol
LogP9.49
Rot. Bonds6

About [2-(1,3-benzoxazol-2-yl)-4,6-bis(4-pyridin-3-ylphenyl)phenyl] hypochlorite

[2-(1,3-benzoxazol-2-yl)-4,6-bis(4-pyridin-3-ylphenyl)phenyl] hypochlorite (PubChem CID 134224092) has the molecular formula C35H22ClN3O2 and a molecular weight of 552.03 g/mol. Its IUPAC name is [2-(1,3-benzoxazol-2-yl)-4,6-bis(4-pyridin-3-ylphenyl)phenyl] hypochlorite.

Molecular Properties

Compound Name[2-(1,3-benzoxazol-2-yl)-4,6-bis(4-pyridin-3-ylphenyl)phenyl] hypochlorite
PubChem CID134224092
Molecular FormulaC35H22ClN3O2
Molecular Weight552.03 g/mol
Exact Mass551.14
IUPAC Name[2-(1,3-benzoxazol-2-yl)-4,6-bis(4-pyridin-3-ylphenyl)phenyl] hypochlorite
SMILESClOc1c(-c2ccc(-c3cccnc3)cc2)cc(-c2ccc(-c3cccnc3)cc2)cc1-c1nc2ccccc2o1
InChIInChI=1S/C35H22ClN3O2/c36-41-34-30(26-15-13-24(14-16-26)28-6-4-18-38-22-28)19-29(20-31(34)35-39-32-7-1-2-8-33(32)40-35)25-11-9-23(10-12-25)27-5-3-17-37-21-27/h1-22H
InChIKeyWGZUBFGSTRQTEN-UHFFFAOYSA-N
XLogP9.49
TPSA61.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.03
LogP ≤ 59.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

CID 126961645
CID 126961645
CID 127028414
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CID 135416426
CID 135416426
CID 137653460
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CID 137654885
CID 137654885
CID 618687
CID 618687
CID 6441624
CID 6441624
CID 646606
CID 646606
CID 646681
CID 646681
CID 137648870
CID 137648870
CID 156015890
CID 156015890
CID 156019900
CID 156019900

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzoxazol-2-yl)-4,6-bis(4-pyridin-3-ylphenyl)phenyl] hypochlorite?
The IUPAC name of [2-(1,3-benzoxazol-2-yl)-4,6-bis(4-pyridin-3-ylphenyl)phenyl] hypochlorite (CID 134224092) is [2-(1,3-benzoxazol-2-yl)-4,6-bis(4-pyridin-3-ylphenyl)phenyl] hypochlorite.
What is the SMILES notation for [2-(1,3-benzoxazol-2-yl)-4,6-bis(4-pyridin-3-ylphenyl)phenyl] hypochlorite?
The canonical SMILES for [2-(1,3-benzoxazol-2-yl)-4,6-bis(4-pyridin-3-ylphenyl)phenyl] hypochlorite is ClOc1c(-c2ccc(-c3cccnc3)cc2)cc(-c2ccc(-c3cccnc3)cc2)cc1-c1nc2ccccc2o1.
What is the InChIKey of [2-(1,3-benzoxazol-2-yl)-4,6-bis(4-pyridin-3-ylphenyl)phenyl] hypochlorite?
The InChIKey is WGZUBFGSTRQTEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H22ClN3O2/c36-41-34-30(26-15-13-24(14-16-26)28-6-4-18-38-22-28)19-29(20-31(34)35-39-32-7-1-2-8-33(32)40-35)25-11-9-23(10-12-25)27-5-3-17-37-21-27/h1-22H.
What are the key properties of [2-(1,3-benzoxazol-2-yl)-4,6-bis(4-pyridin-3-ylphenyl)phenyl] hypochlorite?
[2-(1,3-benzoxazol-2-yl)-4,6-bis(4-pyridin-3-ylphenyl)phenyl] hypochlorite has a molecular weight of 552.03 g/mol, XLogP of 9.49, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzoxazol-2-yl)-4,6-bis(4-pyridin-3-ylphenyl)phenyl] hypochlorite is sourced from PubChem (CID 134224092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).