azanide;benzene;1,2,3,4,5-pentamethylcyclopenta-1,3-diene;titanium(4+);dihydrochloride

C22H29Cl2NTi — CID 172703330

IUPACazanide;benzene;1,2,3,4,5-pentamethylcyclopenta-1,3-diene;titanium(4+);dihydrochloride
SMILESCc1c(C)c(C)[c-](C)c1C.Cl.Cl.[NH2-].[Ti+4].[c-]1ccccc1.[c-]1ccccc1
InChIInChI=1S/C10H15.2C6H5.2ClH.H2N.Ti/c1-6-7(2)9(4)10(5)8(6)3;2*1-2-4-6-5-3-1;;;;/h1-5H3;2*1-5H;2*1H;1H2;/q3*-1;;;-1;+4
InChIKeyPGEXGIZMLBTZGD-UHFFFAOYSA-N
MW426.25 g/mol
LogP7.48
Rot. Bonds

About azanide;benzene;1,2,3,4,5-pentamethylcyclopenta-1,3-diene;titanium(4+);dihydrochloride

azanide;benzene;1,2,3,4,5-pentamethylcyclopenta-1,3-diene;titanium(4+);dihydrochloride (PubChem CID 172703330) has the molecular formula C22H29Cl2NTi and a molecular weight of 426.25 g/mol. Its IUPAC name is azanide;benzene;1,2,3,4,5-pentamethylcyclopenta-1,3-diene;titanium(4+);dihydrochloride.

Molecular Properties

Compound Nameazanide;benzene;1,2,3,4,5-pentamethylcyclopenta-1,3-diene;titanium(4+);dihydrochloride
PubChem CID172703330
Molecular FormulaC22H29Cl2NTi
Molecular Weight426.25 g/mol
Exact Mass425.12
IUPAC Nameazanide;benzene;1,2,3,4,5-pentamethylcyclopenta-1,3-diene;titanium(4+);dihydrochloride
SMILESCc1c(C)c(C)[c-](C)c1C.Cl.Cl.[NH2-].[Ti+4].[c-]1ccccc1.[c-]1ccccc1
InChIInChI=1S/C10H15.2C6H5.2ClH.H2N.Ti/c1-6-7(2)9(4)10(5)8(6)3;2*1-2-4-6-5-3-1;;;;/h1-5H3;2*1-5H;2*1H;1H2;/q3*-1;;;-1;+4
InChIKeyPGEXGIZMLBTZGD-UHFFFAOYSA-N
XLogP7.48
TPSA33.50 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.25
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

bis(1,2,3,4,5-pentamethylcyclopenta-1,3-diene);bis(titanium(4+));diiodide
CID 172696941
nickel(2+);bis(1,2,3,4,5-pentamethylcyclopenta-1,3-diene)
CID 5148230
1,2,3,4,5-pentamethylcyclopenta-1,3-diene;ruthenium(2+)
CID 154465312
azanide;benzene;hafnium;dihydrochloride
CID 174429691
iron;1,2,3,4,5-pentamethylcyclopenta-1,3-diene
CID 141410099
nickel;1,2,3,4,5-pentamethylcyclopenta-1,3-diene
CID 141169485
1,1'-biphenyl;chromium;1,2,3,4,5-pentamethylcyclopenta-1,3-diene
CID 11986587
azanide;benzene;dimethylgermane;1,2,3,5-tetramethylcyclopenta-1,3-diene;zirconium(2+);dichloride
CID 157409765
hafnium(4+);bis(1,2,3,4,5-pentamethylcyclopenta-1,3-diene);dichloride
CID 87375739
carbanide;1,2,3,4,5-pentamethylcyclopenta-1,3-diene;tantalum(5+)
CID 15777144
carbanide;chromium(3+);1,2,3,4,5-pentamethylcyclopenta-1,3-diene
CID 139722502
benzene;methanolate;titanium(4+)
CID 46928376

Frequently Asked Questions

What is the IUPAC name of azanide;benzene;1,2,3,4,5-pentamethylcyclopenta-1,3-diene;titanium(4+);dihydrochloride?
The IUPAC name of azanide;benzene;1,2,3,4,5-pentamethylcyclopenta-1,3-diene;titanium(4+);dihydrochloride (CID 172703330) is azanide;benzene;1,2,3,4,5-pentamethylcyclopenta-1,3-diene;titanium(4+);dihydrochloride.
What is the SMILES notation for azanide;benzene;1,2,3,4,5-pentamethylcyclopenta-1,3-diene;titanium(4+);dihydrochloride?
The canonical SMILES for azanide;benzene;1,2,3,4,5-pentamethylcyclopenta-1,3-diene;titanium(4+);dihydrochloride is Cc1c(C)c(C)[c-](C)c1C.Cl.Cl.[NH2-].[Ti+4].[c-]1ccccc1.[c-]1ccccc1.
What is the InChIKey of azanide;benzene;1,2,3,4,5-pentamethylcyclopenta-1,3-diene;titanium(4+);dihydrochloride?
The InChIKey is PGEXGIZMLBTZGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15.2C6H5.2ClH.H2N.Ti/c1-6-7(2)9(4)10(5)8(6)3;2*1-2-4-6-5-3-1;;;;/h1-5H3;2*1-5H;2*1H;1H2;/q3*-1;;;-1;+4.
What are the key properties of azanide;benzene;1,2,3,4,5-pentamethylcyclopenta-1,3-diene;titanium(4+);dihydrochloride?
azanide;benzene;1,2,3,4,5-pentamethylcyclopenta-1,3-diene;titanium(4+);dihydrochloride has a molecular weight of 426.25 g/mol, XLogP of 7.48, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for azanide;benzene;1,2,3,4,5-pentamethylcyclopenta-1,3-diene;titanium(4+);dihydrochloride is sourced from PubChem (CID 172703330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).