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

C41H69Cl4N11Ti2 — CID 163670025

IUPAC1-[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
SMILESCC(C)(C)N=[Ti](Cl)Cl.CC(C)c1cccc(C(C)C)c1N=[Ti](Cl)Cl.CN1CCN(C)CCN(C)CC1.Cc1cc(C)n(C(n2nc(C)cc2C)n2nc(C)cc2C)n1
InChIInChI=1S/C16H22N6.C12H17N.C9H21N3.C4H9N.4ClH.2Ti/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;1-10-4-6-11(2)8-9-12(3)7-5-10;1-4(2,3)5;;;;;;/h7-9,16H,1-6H3;5-9H,1-4H3;4-9H2,1-3H3;1-3H3;4*1H;;/q;;;;;;;;2*+2/p-4
InChIKeyJBSOFMAURVXUST-UHFFFAOYSA-J
MW953.63 g/mol
LogP11.04
Rot. Bonds6

About 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

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 (PubChem CID 163670025) has the molecular formula C41H69Cl4N11Ti2 and a molecular weight of 953.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID163670025
Molecular FormulaC41H69Cl4N11Ti2
Molecular Weight953.63 g/mol
Exact Mass951.35
IUPAC Name1-[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
SMILESCC(C)(C)N=[Ti](Cl)Cl.CC(C)c1cccc(C(C)C)c1N=[Ti](Cl)Cl.CN1CCN(C)CCN(C)CC1.Cc1cc(C)n(C(n2nc(C)cc2C)n2nc(C)cc2C)n1
InChIInChI=1S/C16H22N6.C12H17N.C9H21N3.C4H9N.4ClH.2Ti/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;1-10-4-6-11(2)8-9-12(3)7-5-10;1-4(2,3)5;;;;;;/h7-9,16H,1-6H3;5-9H,1-4H3;4-9H2,1-3H3;1-3H3;4*1H;;/q;;;;;;;;2*+2/p-4
InChIKeyJBSOFMAURVXUST-UHFFFAOYSA-J
XLogP11.04
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500953.63
LogP ≤ 511.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Related Compounds

Bis(1-[[3-[bis(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazole);bis(cobalt(2+));chloride;triperchlorate
CID 139144241
1-[Bis(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazole;dichloro-[2,6-di(propan-2-yl)phenyl]iminotitanium
CID 164702798

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)N=[Ti](Cl)Cl.CC(C)c1cccc(C(C)C)c1N=[Ti](Cl)Cl.CN1CCN(C)CCN(C)CC1.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;tert-butylimino(dichloro)titanium;dichloro-[2,6-di(propan-2-yl)phenyl]iminotitanium;1,4,7-trimethyl-1,4,7-triazonane?
The InChIKey is JBSOFMAURVXUST-UHFFFAOYSA-J. The full InChI is InChI=1S/C16H22N6.C12H17N.C9H21N3.C4H9N.4ClH.2Ti/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;1-10-4-6-11(2)8-9-12(3)7-5-10;1-4(2,3)5;;;;;;/h7-9,16H,1-6H3;5-9H,1-4H3;4-9H2,1-3H3;1-3H3;4*1H;;/q;;;;;;;;2*+2/p-4.
What are the key properties of 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?
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 has a molecular weight of 953.63 g/mol, XLogP of 11.04, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163670025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).