carbanide;4-methyl-2-[2-[2-[4-[2-(5-methyl-2-oxido-3-phenylphenyl)phenyl]-1,3-thiazol-2-yl]-1,3-thiazol-4-yl]phenyl]-6-phenylphenolate;zirconium(4+)

C46H36N2O2S2Zr — CID 175729857

IUPACcarbanide;4-methyl-2-[2-[2-[4-[2-(5-methyl-2-oxido-3-phenylphenyl)phenyl]-1,3-thiazol-2-yl]-1,3-thiazol-4-yl]phenyl]-6-phenylphenolate;zirconium(4+)
SMILESCc1cc(-c2ccccc2)c([O-])c(-c2ccccc2-c2csc(-c3nc(-c4ccccc4-c4cc(C)cc(-c5ccccc5)c4[O-])cs3)n2)c1.[CH3-].[CH3-].[Zr+4]
InChIInChI=1S/C44H32N2O2S2.2CH3.Zr/c1-27-21-35(29-13-5-3-6-14-29)41(47)37(23-27)31-17-9-11-19-33(31)39-25-49-43(45-39)44-46-40(26-50-44)34-20-12-10-18-32(34)38-24-28(2)22-36(42(38)48)30-15-7-4-8-16-30;;;/h3-26,47-48H,1-2H3;2*1H3;/q;2*-1;+4/p-2
InChIKeyJPBGSTRYNWQYPJ-UHFFFAOYSA-L
MW804.16 g/mol
LogP11.93
Rot. Bonds7

About carbanide;4-methyl-2-[2-[2-[4-[2-(5-methyl-2-oxido-3-phenylphenyl)phenyl]-1,3-thiazol-2-yl]-1,3-thiazol-4-yl]phenyl]-6-phenylphenolate;zirconium(4+)

carbanide;4-methyl-2-[2-[2-[4-[2-(5-methyl-2-oxido-3-phenylphenyl)phenyl]-1,3-thiazol-2-yl]-1,3-thiazol-4-yl]phenyl]-6-phenylphenolate;zirconium(4+) (PubChem CID 175729857) has the molecular formula C46H36N2O2S2Zr and a molecular weight of 804.16 g/mol. Its IUPAC name is carbanide;4-methyl-2-[2-[2-[4-[2-(5-methyl-2-oxido-3-phenylphenyl)phenyl]-1,3-thiazol-2-yl]-1,3-thiazol-4-yl]phenyl]-6-phenylphenolate;zirconium(4+).

Molecular Properties

Compound Namecarbanide;4-methyl-2-[2-[2-[4-[2-(5-methyl-2-oxido-3-phenylphenyl)phenyl]-1,3-thiazol-2-yl]-1,3-thiazol-4-yl]phenyl]-6-phenylphenolate;zirconium(4+)
PubChem CID175729857
Molecular FormulaC46H36N2O2S2Zr
Molecular Weight804.16 g/mol
Exact Mass802.13
IUPAC Namecarbanide;4-methyl-2-[2-[2-[4-[2-(5-methyl-2-oxido-3-phenylphenyl)phenyl]-1,3-thiazol-2-yl]-1,3-thiazol-4-yl]phenyl]-6-phenylphenolate;zirconium(4+)
SMILESCc1cc(-c2ccccc2)c([O-])c(-c2ccccc2-c2csc(-c3nc(-c4ccccc4-c4cc(C)cc(-c5ccccc5)c4[O-])cs3)n2)c1.[CH3-].[CH3-].[Zr+4]
InChIInChI=1S/C44H32N2O2S2.2CH3.Zr/c1-27-21-35(29-13-5-3-6-14-29)41(47)37(23-27)31-17-9-11-19-33(31)39-25-49-43(45-39)44-46-40(26-50-44)34-20-12-10-18-32(34)38-24-28(2)22-36(42(38)48)30-15-7-4-8-16-30;;;/h3-26,47-48H,1-2H3;2*1H3;/q;2*-1;+4/p-2
InChIKeyJPBGSTRYNWQYPJ-UHFFFAOYSA-L
XLogP11.93
TPSA71.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.16
LogP ≤ 511.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of carbanide;4-methyl-2-[2-[2-[4-[2-(5-methyl-2-oxido-3-phenylphenyl)phenyl]-1,3-thiazol-2-yl]-1,3-thiazol-4-yl]phenyl]-6-phenylphenolate;zirconium(4+)?
The IUPAC name of carbanide;4-methyl-2-[2-[2-[4-[2-(5-methyl-2-oxido-3-phenylphenyl)phenyl]-1,3-thiazol-2-yl]-1,3-thiazol-4-yl]phenyl]-6-phenylphenolate;zirconium(4+) (CID 175729857) is carbanide;4-methyl-2-[2-[2-[4-[2-(5-methyl-2-oxido-3-phenylphenyl)phenyl]-1,3-thiazol-2-yl]-1,3-thiazol-4-yl]phenyl]-6-phenylphenolate;zirconium(4+).
What is the SMILES notation for carbanide;4-methyl-2-[2-[2-[4-[2-(5-methyl-2-oxido-3-phenylphenyl)phenyl]-1,3-thiazol-2-yl]-1,3-thiazol-4-yl]phenyl]-6-phenylphenolate;zirconium(4+)?
The canonical SMILES for carbanide;4-methyl-2-[2-[2-[4-[2-(5-methyl-2-oxido-3-phenylphenyl)phenyl]-1,3-thiazol-2-yl]-1,3-thiazol-4-yl]phenyl]-6-phenylphenolate;zirconium(4+) is Cc1cc(-c2ccccc2)c([O-])c(-c2ccccc2-c2csc(-c3nc(-c4ccccc4-c4cc(C)cc(-c5ccccc5)c4[O-])cs3)n2)c1.[CH3-].[CH3-].[Zr+4].
What is the InChIKey of carbanide;4-methyl-2-[2-[2-[4-[2-(5-methyl-2-oxido-3-phenylphenyl)phenyl]-1,3-thiazol-2-yl]-1,3-thiazol-4-yl]phenyl]-6-phenylphenolate;zirconium(4+)?
The InChIKey is JPBGSTRYNWQYPJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C44H32N2O2S2.2CH3.Zr/c1-27-21-35(29-13-5-3-6-14-29)41(47)37(23-27)31-17-9-11-19-33(31)39-25-49-43(45-39)44-46-40(26-50-44)34-20-12-10-18-32(34)38-24-28(2)22-36(42(38)48)30-15-7-4-8-16-30;;;/h3-26,47-48H,1-2H3;2*1H3;/q;2*-1;+4/p-2.
What are the key properties of carbanide;4-methyl-2-[2-[2-[4-[2-(5-methyl-2-oxido-3-phenylphenyl)phenyl]-1,3-thiazol-2-yl]-1,3-thiazol-4-yl]phenyl]-6-phenylphenolate;zirconium(4+)?
carbanide;4-methyl-2-[2-[2-[4-[2-(5-methyl-2-oxido-3-phenylphenyl)phenyl]-1,3-thiazol-2-yl]-1,3-thiazol-4-yl]phenyl]-6-phenylphenolate;zirconium(4+) has a molecular weight of 804.16 g/mol, XLogP of 11.93, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;4-methyl-2-[2-[2-[4-[2-(5-methyl-2-oxido-3-phenylphenyl)phenyl]-1,3-thiazol-2-yl]-1,3-thiazol-4-yl]phenyl]-6-phenylphenolate;zirconium(4+) is sourced from PubChem (CID 175729857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).