1-[bis(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazole;dichloro-[2,6-di(propan-2-yl)phenyl]iminotitanium

C28H39Cl2N7Ti — CID 164702798

IUPAC1-[bis(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazole;dichloro-[2,6-di(propan-2-yl)phenyl]iminotitanium
SMILESCC(C)c1cccc(C(C)C)c1N=[Ti](Cl)Cl.Cc1cc(C)n(C(n2nc(C)cc2C)n2nc(C)cc2C)n1
InChIInChI=1S/C16H22N6.C12H17N.2ClH.Ti/c1-10-7-13(4)20(17-10)16(21-14(5)8-11(2)18-21)22-15(6)9-12(3)19-22;1-8(2)10-6-5-7-11(9(3)4)12(10)13;;;/h7-9,16H,1-6H3;5-9H,1-4H3;2*1H;/q;;;;+2/p-2
InChIKeySNPVDRGPRUNTHS-UHFFFAOYSA-L
MW592.44 g/mol
LogP8.35
Rot. Bonds6

About 1-[bis(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazole;dichloro-[2,6-di(propan-2-yl)phenyl]iminotitanium

1-[bis(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazole;dichloro-[2,6-di(propan-2-yl)phenyl]iminotitanium (PubChem CID 164702798) has the molecular formula C28H39Cl2N7Ti and a molecular weight of 592.44 g/mol. Its IUPAC name is 1-[bis(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazole;dichloro-[2,6-di(propan-2-yl)phenyl]iminotitanium.

Molecular Properties

Compound Name1-[bis(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazole;dichloro-[2,6-di(propan-2-yl)phenyl]iminotitanium
PubChem CID164702798
Molecular FormulaC28H39Cl2N7Ti
Molecular Weight592.44 g/mol
Exact Mass591.21
IUPAC Name1-[bis(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazole;dichloro-[2,6-di(propan-2-yl)phenyl]iminotitanium
SMILESCC(C)c1cccc(C(C)C)c1N=[Ti](Cl)Cl.Cc1cc(C)n(C(n2nc(C)cc2C)n2nc(C)cc2C)n1
InChIInChI=1S/C16H22N6.C12H17N.2ClH.Ti/c1-10-7-13(4)20(17-10)16(21-14(5)8-11(2)18-21)22-15(6)9-12(3)19-22;1-8(2)10-6-5-7-11(9(3)4)12(10)13;;;/h7-9,16H,1-6H3;5-9H,1-4H3;2*1H;/q;;;;+2/p-2
InChIKeySNPVDRGPRUNTHS-UHFFFAOYSA-L
XLogP8.35
TPSA65.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.44
LogP ≤ 58.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[Bis[5-methyl-3-(2-phenylpropan-2-yl)pyrazol-1-yl]methyl]-5-methyl-3-(2-phenylpropan-2-yl)pyrazole;dichloromanganese
CID 17840415
1-[Bis(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazole;tert-butylimino(dichloro)titanium;dichloro-[2,6-di(propan-2-yl)phenyl]iminotitanium;1,4,7-trimethyl-1,4,7-triazonane
CID 163670025
Dichloro[tris(3-methyl-5-phenylpyrazol-1-yl)methane]copper(II) acetonitrile hemisolvate
CID 139071479

Frequently Asked Questions

What is the IUPAC name of 1-[bis(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazole;dichloro-[2,6-di(propan-2-yl)phenyl]iminotitanium?
The IUPAC name of 1-[bis(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazole;dichloro-[2,6-di(propan-2-yl)phenyl]iminotitanium (CID 164702798) is 1-[bis(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazole;dichloro-[2,6-di(propan-2-yl)phenyl]iminotitanium.
What is the SMILES notation for 1-[bis(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazole;dichloro-[2,6-di(propan-2-yl)phenyl]iminotitanium?
The canonical SMILES for 1-[bis(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazole;dichloro-[2,6-di(propan-2-yl)phenyl]iminotitanium is CC(C)c1cccc(C(C)C)c1N=[Ti](Cl)Cl.Cc1cc(C)n(C(n2nc(C)cc2C)n2nc(C)cc2C)n1.
What is the InChIKey of 1-[bis(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazole;dichloro-[2,6-di(propan-2-yl)phenyl]iminotitanium?
The InChIKey is SNPVDRGPRUNTHS-UHFFFAOYSA-L. The full InChI is InChI=1S/C16H22N6.C12H17N.2ClH.Ti/c1-10-7-13(4)20(17-10)16(21-14(5)8-11(2)18-21)22-15(6)9-12(3)19-22;1-8(2)10-6-5-7-11(9(3)4)12(10)13;;;/h7-9,16H,1-6H3;5-9H,1-4H3;2*1H;/q;;;;+2/p-2.
What are the key properties of 1-[bis(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazole;dichloro-[2,6-di(propan-2-yl)phenyl]iminotitanium?
1-[bis(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazole;dichloro-[2,6-di(propan-2-yl)phenyl]iminotitanium has a molecular weight of 592.44 g/mol, XLogP of 8.35, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazole;dichloro-[2,6-di(propan-2-yl)phenyl]iminotitanium is sourced from PubChem (CID 164702798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).