hexakis(6-bromo-1-(6-bromo-2-oxidonaphthalen-1-yl)naphthalen-2-olate);tetrakis(zirconium(4+));tetrahydroxide

C120H64Br12O16Zr4 — CID 25055484

IUPAChexakis(6-bromo-1-(6-bromo-2-oxidonaphthalen-1-yl)naphthalen-2-olate);tetrakis(zirconium(4+));tetrahydroxide
SMILES[O-]c1ccc2cc(Br)ccc2c1-c1c([O-])ccc2cc(Br)ccc12.[O-]c1ccc2cc(Br)ccc2c1-c1c([O-])ccc2cc(Br)ccc12.[O-]c1ccc2cc(Br)ccc2c1-c1c([O-])ccc2cc(Br)ccc12.[O-]c1ccc2cc(Br)ccc2c1-c1c([O-])ccc2cc(Br)ccc12.[O-]c1ccc2cc(Br)ccc2c1-c1c([O-])ccc2cc(Br)ccc12.[O-]c1ccc2cc(Br)ccc2c1-c1c([O-])ccc2cc(Br)ccc12.[OH-].[OH-].[OH-].[OH-].[Zr+4].[Zr+4].[Zr+4].[Zr+4]
InChIInChI=1S/6C20H12Br2O2.4H2O.4Zr/c6*21-13-3-5-15-11(9-13)1-7-17(23)19(15)20-16-6-4-14(22)10-12(16)2-8-18(20)24;;;;;;;;/h6*1-10,23-24H;4*1H2;;;;/q;;;;;;;;;;4*+4/p-16
InChIKeyCMFMEJYFRVUYPM-UHFFFAOYSA-A
MW3085.56 g/mol
LogP31.28
Rot. Bonds6

About hexakis(6-bromo-1-(6-bromo-2-oxidonaphthalen-1-yl)naphthalen-2-olate);tetrakis(zirconium(4+));tetrahydroxide

hexakis(6-bromo-1-(6-bromo-2-oxidonaphthalen-1-yl)naphthalen-2-olate);tetrakis(zirconium(4+));tetrahydroxide (PubChem CID 25055484) has the molecular formula C120H64Br12O16Zr4 and a molecular weight of 3085.56 g/mol. Its IUPAC name is hexakis(6-bromo-1-(6-bromo-2-oxidonaphthalen-1-yl)naphthalen-2-olate);tetrakis(zirconium(4+));tetrahydroxide.

Molecular Properties

Compound Namehexakis(6-bromo-1-(6-bromo-2-oxidonaphthalen-1-yl)naphthalen-2-olate);tetrakis(zirconium(4+));tetrahydroxide
PubChem CID25055484
Molecular FormulaC120H64Br12O16Zr4
Molecular Weight3085.56 g/mol
Exact Mass3067.06
IUPAC Namehexakis(6-bromo-1-(6-bromo-2-oxidonaphthalen-1-yl)naphthalen-2-olate);tetrakis(zirconium(4+));tetrahydroxide
SMILES[O-]c1ccc2cc(Br)ccc2c1-c1c([O-])ccc2cc(Br)ccc12.[O-]c1ccc2cc(Br)ccc2c1-c1c([O-])ccc2cc(Br)ccc12.[O-]c1ccc2cc(Br)ccc2c1-c1c([O-])ccc2cc(Br)ccc12.[O-]c1ccc2cc(Br)ccc2c1-c1c([O-])ccc2cc(Br)ccc12.[O-]c1ccc2cc(Br)ccc2c1-c1c([O-])ccc2cc(Br)ccc12.[O-]c1ccc2cc(Br)ccc2c1-c1c([O-])ccc2cc(Br)ccc12.[OH-].[OH-].[OH-].[OH-].[Zr+4].[Zr+4].[Zr+4].[Zr+4]
InChIInChI=1S/6C20H12Br2O2.4H2O.4Zr/c6*21-13-3-5-15-11(9-13)1-7-17(23)19(15)20-16-6-4-14(22)10-12(16)2-8-18(20)24;;;;;;;;/h6*1-10,23-24H;4*1H2;;;;/q;;;;;;;;;;4*+4/p-16
InChIKeyCMFMEJYFRVUYPM-UHFFFAOYSA-A
XLogP31.28
TPSA396.72 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds6
Heavy Atoms152
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003085.56
LogP ≤ 531.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

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Related Compounds

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CID 177099004
6-bromo-1-(6-bromo-2-hydroxynaphthalen-1-yl)naphthalen-2-ol;6-bromo-1-(6-bromo-2-methylnaphthalen-1-yl)-2-methylnaphthalene
CID 158239097
3,10-dibromonaphtho[2,1-b][1]benzothiole 7-oxide
CID 170556363
1,6-dibromonaphthalene-2-carbaldehyde
CID 88724899
9,23-dibromo-16-thiaheptacyclo[15.12.0.02,15.05,14.06,11.018,27.021,26]nonacosa-1(17),2(15),3,5(14),6(11),7,9,12,18(27),19,21(26),22,24,28-tetradecaene
CID 156554321
bis(6-iodo-1-(6-iodo-2-oxidonaphthalen-1-yl)naphthalen-2-olate);bis(propan-2-olate);bis(titanium(3+));hydrate
CID 101443914
1-(3-amino-1,2-oxazol-5-yl)-6-bromonaphthalen-2-ol
CID 136928596
6-bromo-1-(6-bromo-2-butoxynaphthalen-1-yl)-2-butoxynaphthalene
CID 86206500
6-bromo-1-(1-oxidoquinolin-1-ium-8-yl)naphthalen-2-ol
CID 177395737
6-bromo-1-methylisoquinoline
CID 74889121

Frequently Asked Questions

What is the IUPAC name of hexakis(6-bromo-1-(6-bromo-2-oxidonaphthalen-1-yl)naphthalen-2-olate);tetrakis(zirconium(4+));tetrahydroxide?
The IUPAC name of hexakis(6-bromo-1-(6-bromo-2-oxidonaphthalen-1-yl)naphthalen-2-olate);tetrakis(zirconium(4+));tetrahydroxide (CID 25055484) is hexakis(6-bromo-1-(6-bromo-2-oxidonaphthalen-1-yl)naphthalen-2-olate);tetrakis(zirconium(4+));tetrahydroxide.
What is the SMILES notation for hexakis(6-bromo-1-(6-bromo-2-oxidonaphthalen-1-yl)naphthalen-2-olate);tetrakis(zirconium(4+));tetrahydroxide?
The canonical SMILES for hexakis(6-bromo-1-(6-bromo-2-oxidonaphthalen-1-yl)naphthalen-2-olate);tetrakis(zirconium(4+));tetrahydroxide is [O-]c1ccc2cc(Br)ccc2c1-c1c([O-])ccc2cc(Br)ccc12.[O-]c1ccc2cc(Br)ccc2c1-c1c([O-])ccc2cc(Br)ccc12.[O-]c1ccc2cc(Br)ccc2c1-c1c([O-])ccc2cc(Br)ccc12.[O-]c1ccc2cc(Br)ccc2c1-c1c([O-])ccc2cc(Br)ccc12.[O-]c1ccc2cc(Br)ccc2c1-c1c([O-])ccc2cc(Br)ccc12.[O-]c1ccc2cc(Br)ccc2c1-c1c([O-])ccc2cc(Br)ccc12.[OH-].[OH-].[OH-].[OH-].[Zr+4].[Zr+4].[Zr+4].[Zr+4].
What is the InChIKey of hexakis(6-bromo-1-(6-bromo-2-oxidonaphthalen-1-yl)naphthalen-2-olate);tetrakis(zirconium(4+));tetrahydroxide?
The InChIKey is CMFMEJYFRVUYPM-UHFFFAOYSA-A. The full InChI is InChI=1S/6C20H12Br2O2.4H2O.4Zr/c6*21-13-3-5-15-11(9-13)1-7-17(23)19(15)20-16-6-4-14(22)10-12(16)2-8-18(20)24;;;;;;;;/h6*1-10,23-24H;4*1H2;;;;/q;;;;;;;;;;4*+4/p-16.
What are the key properties of hexakis(6-bromo-1-(6-bromo-2-oxidonaphthalen-1-yl)naphthalen-2-olate);tetrakis(zirconium(4+));tetrahydroxide?
hexakis(6-bromo-1-(6-bromo-2-oxidonaphthalen-1-yl)naphthalen-2-olate);tetrakis(zirconium(4+));tetrahydroxide has a molecular weight of 3085.56 g/mol, XLogP of 31.28, 6 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for hexakis(6-bromo-1-(6-bromo-2-oxidonaphthalen-1-yl)naphthalen-2-olate);tetrakis(zirconium(4+));tetrahydroxide is sourced from PubChem (CID 25055484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).