bis(3-(1,3-benzoxazol-2-yl)naphthalen-2-ol);zinc

C34H22N2O4Zn — CID 153426801

IUPACbis(3-(1,3-benzoxazol-2-yl)naphthalen-2-ol);zinc
SMILESOc1cc2ccccc2cc1-c1nc2ccccc2o1.Oc1cc2ccccc2cc1-c1nc2ccccc2o1.[Zn]
InChIInChI=1S/2C17H11NO2.Zn/c2*19-15-10-12-6-2-1-5-11(12)9-13(15)17-18-14-7-3-4-8-16(14)20-17;/h2*1-10,19H;
InChIKeySYECLHASVBTCTH-UHFFFAOYSA-N
MW587.95 g/mol
LogP8.70
Rot. Bonds2

About bis(3-(1,3-benzoxazol-2-yl)naphthalen-2-ol);zinc

bis(3-(1,3-benzoxazol-2-yl)naphthalen-2-ol);zinc (PubChem CID 153426801) has the molecular formula C34H22N2O4Zn and a molecular weight of 587.95 g/mol. Its IUPAC name is bis(3-(1,3-benzoxazol-2-yl)naphthalen-2-ol);zinc.

Molecular Properties

Compound Namebis(3-(1,3-benzoxazol-2-yl)naphthalen-2-ol);zinc
PubChem CID153426801
Molecular FormulaC34H22N2O4Zn
Molecular Weight587.95 g/mol
Exact Mass586.09
IUPAC Namebis(3-(1,3-benzoxazol-2-yl)naphthalen-2-ol);zinc
SMILESOc1cc2ccccc2cc1-c1nc2ccccc2o1.Oc1cc2ccccc2cc1-c1nc2ccccc2o1.[Zn]
InChIInChI=1S/2C17H11NO2.Zn/c2*19-15-10-12-6-2-1-5-11(12)9-13(15)17-18-14-7-3-4-8-16(14)20-17;/h2*1-10,19H;
InChIKeySYECLHASVBTCTH-UHFFFAOYSA-N
XLogP8.70
TPSA92.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.95
LogP ≤ 58.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

bis(2-(1,3-benzoxazol-2-yl)phenol);ytterbium
CID 157356181
bis(2-(1,3-benzoxazol-2-yl)phenol);oxovanadium
CID 162253412
2,6-bis(1,3-benzoxazol-2-yl)-4-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]phenol
CID 139797678
4-(1,3-benzoxazol-2-yl)-2,5-dihydroxybenzoyl chloride
CID 136740250
2-(1,3-benzothiazol-2-yl)-5-methylphenol;2-(1,3-benzothiazol-2-yl)phenol;2-(1,3-benzoxazol-2-yl)-5-methylphenol;3-(1,3-benzoxazol-2-yl)naphthalen-2-ol;2-(5-methyl-1,3-benzothiazol-2-yl)phenol;zinc
CID 157303406
3,6-bis(1,3-benzoxazol-2-yl)dibenzofuran-2-ol
CID 135841605
4-(1,3-benzoxazol-2-yl)-3-hydroxybenzonitrile
CID 165357068
N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]formamide
CID 136600254
3,5-bis(1,3-benzoxazol-2-yl)phenol
CID 17341213
2-[5-(1,3-benzoxazol-2-yl)-2,4-dimethylphenyl]-1,3-benzoxazole
CID 102587552
2-naphtho[2,3-f][1,3]benzoxazol-2-ylphenol
CID 137169500
tetrakis(2-(1,3-benzothiazol-2-yl)phenol);tetrakis(2-(1,3-benzoxazol-2-yl)phenol);zinc
CID 160581752

Frequently Asked Questions

What is the IUPAC name of bis(3-(1,3-benzoxazol-2-yl)naphthalen-2-ol);zinc?
The IUPAC name of bis(3-(1,3-benzoxazol-2-yl)naphthalen-2-ol);zinc (CID 153426801) is bis(3-(1,3-benzoxazol-2-yl)naphthalen-2-ol);zinc.
What is the SMILES notation for bis(3-(1,3-benzoxazol-2-yl)naphthalen-2-ol);zinc?
The canonical SMILES for bis(3-(1,3-benzoxazol-2-yl)naphthalen-2-ol);zinc is Oc1cc2ccccc2cc1-c1nc2ccccc2o1.Oc1cc2ccccc2cc1-c1nc2ccccc2o1.[Zn].
What is the InChIKey of bis(3-(1,3-benzoxazol-2-yl)naphthalen-2-ol);zinc?
The InChIKey is SYECLHASVBTCTH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H11NO2.Zn/c2*19-15-10-12-6-2-1-5-11(12)9-13(15)17-18-14-7-3-4-8-16(14)20-17;/h2*1-10,19H;.
What are the key properties of bis(3-(1,3-benzoxazol-2-yl)naphthalen-2-ol);zinc?
bis(3-(1,3-benzoxazol-2-yl)naphthalen-2-ol);zinc has a molecular weight of 587.95 g/mol, XLogP of 8.70, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-(1,3-benzoxazol-2-yl)naphthalen-2-ol);zinc is sourced from PubChem (CID 153426801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).