bis(2-(benzotriazol-2-yl)-4,6-bis(2-methylbutan-2-yl)phenol);zirconium

C44H58N6O2Zr — CID 87129662

IUPACbis(2-(benzotriazol-2-yl)-4,6-bis(2-methylbutan-2-yl)phenol);zirconium
SMILESCCC(C)(C)c1cc(-n2nc3ccccc3n2)c(O)c(C(C)(C)CC)c1.CCC(C)(C)c1cc(-n2nc3ccccc3n2)c(O)c(C(C)(C)CC)c1.[Zr]
InChIInChI=1S/2C22H29N3O.Zr/c2*1-7-21(3,4)15-13-16(22(5,6)8-2)20(26)19(14-15)25-23-17-11-9-10-12-18(17)24-25;/h2*9-14,26H,7-8H2,1-6H3;
InChIKeyBUJNPCVRXDROQE-UHFFFAOYSA-N
MW794.21 g/mol
LogP11.00
Rot. Bonds10

About bis(2-(benzotriazol-2-yl)-4,6-bis(2-methylbutan-2-yl)phenol);zirconium

bis(2-(benzotriazol-2-yl)-4,6-bis(2-methylbutan-2-yl)phenol);zirconium (PubChem CID 87129662) has the molecular formula C44H58N6O2Zr and a molecular weight of 794.21 g/mol. Its IUPAC name is bis(2-(benzotriazol-2-yl)-4,6-bis(2-methylbutan-2-yl)phenol);zirconium.

Molecular Properties

Compound Namebis(2-(benzotriazol-2-yl)-4,6-bis(2-methylbutan-2-yl)phenol);zirconium
PubChem CID87129662
Molecular FormulaC44H58N6O2Zr
Molecular Weight794.21 g/mol
Exact Mass792.37
IUPAC Namebis(2-(benzotriazol-2-yl)-4,6-bis(2-methylbutan-2-yl)phenol);zirconium
SMILESCCC(C)(C)c1cc(-n2nc3ccccc3n2)c(O)c(C(C)(C)CC)c1.CCC(C)(C)c1cc(-n2nc3ccccc3n2)c(O)c(C(C)(C)CC)c1.[Zr]
InChIInChI=1S/2C22H29N3O.Zr/c2*1-7-21(3,4)15-13-16(22(5,6)8-2)20(26)19(14-15)25-23-17-11-9-10-12-18(17)24-25;/h2*9-14,26H,7-8H2,1-6H3;
InChIKeyBUJNPCVRXDROQE-UHFFFAOYSA-N
XLogP11.00
TPSA101.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.21
LogP ≤ 511.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of bis(2-(benzotriazol-2-yl)-4,6-bis(2-methylbutan-2-yl)phenol);zirconium?
The IUPAC name of bis(2-(benzotriazol-2-yl)-4,6-bis(2-methylbutan-2-yl)phenol);zirconium (CID 87129662) is bis(2-(benzotriazol-2-yl)-4,6-bis(2-methylbutan-2-yl)phenol);zirconium.
What is the SMILES notation for bis(2-(benzotriazol-2-yl)-4,6-bis(2-methylbutan-2-yl)phenol);zirconium?
The canonical SMILES for bis(2-(benzotriazol-2-yl)-4,6-bis(2-methylbutan-2-yl)phenol);zirconium is CCC(C)(C)c1cc(-n2nc3ccccc3n2)c(O)c(C(C)(C)CC)c1.CCC(C)(C)c1cc(-n2nc3ccccc3n2)c(O)c(C(C)(C)CC)c1.[Zr].
What is the InChIKey of bis(2-(benzotriazol-2-yl)-4,6-bis(2-methylbutan-2-yl)phenol);zirconium?
The InChIKey is BUJNPCVRXDROQE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H29N3O.Zr/c2*1-7-21(3,4)15-13-16(22(5,6)8-2)20(26)19(14-15)25-23-17-11-9-10-12-18(17)24-25;/h2*9-14,26H,7-8H2,1-6H3;.
What are the key properties of bis(2-(benzotriazol-2-yl)-4,6-bis(2-methylbutan-2-yl)phenol);zirconium?
bis(2-(benzotriazol-2-yl)-4,6-bis(2-methylbutan-2-yl)phenol);zirconium has a molecular weight of 794.21 g/mol, XLogP of 11.00, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(benzotriazol-2-yl)-4,6-bis(2-methylbutan-2-yl)phenol);zirconium is sourced from PubChem (CID 87129662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).