7-cyclopentyl-2-N,3-N-bis(2,6-dimethylphenyl)heptane-2,3-diimine;tetrachlorotitanium

C28H38Cl4N2Ti — CID 140632539

IUPAC7-cyclopentyl-2-N,3-N-bis(2,6-dimethylphenyl)heptane-2,3-diimine;tetrachlorotitanium
SMILESCC(=N\c1c(C)cccc1C)/C(CCCCC1CCCC1)=N/c1c(C)cccc1C.Cl[Ti](Cl)(Cl)Cl
InChIInChI=1S/C28H38N2.4ClH.Ti/c1-20-12-10-13-21(2)27(20)29-24(5)26(19-9-8-18-25-16-6-7-17-25)30-28-22(3)14-11-15-23(28)4;;;;;/h10-15,25H,6-9,16-19H2,1-5H3;4*1H;/q;;;;;+4/p-4/b29-24+,30-26+;;;;;
InChIKeyLWHFDJYKCWXHSO-YVJGLYSESA-J
MW592.31 g/mol
LogP11.29
Rot. Bonds8

About 7-cyclopentyl-2-N,3-N-bis(2,6-dimethylphenyl)heptane-2,3-diimine;tetrachlorotitanium

7-cyclopentyl-2-N,3-N-bis(2,6-dimethylphenyl)heptane-2,3-diimine;tetrachlorotitanium (PubChem CID 140632539) has the molecular formula C28H38Cl4N2Ti and a molecular weight of 592.31 g/mol. Its IUPAC name is 7-cyclopentyl-2-N,3-N-bis(2,6-dimethylphenyl)heptane-2,3-diimine;tetrachlorotitanium.

Molecular Properties

Compound Name7-cyclopentyl-2-N,3-N-bis(2,6-dimethylphenyl)heptane-2,3-diimine;tetrachlorotitanium
PubChem CID140632539
Molecular FormulaC28H38Cl4N2Ti
Molecular Weight592.31 g/mol
Exact Mass590.13
IUPAC Name7-cyclopentyl-2-N,3-N-bis(2,6-dimethylphenyl)heptane-2,3-diimine;tetrachlorotitanium
SMILESCC(=N\c1c(C)cccc1C)/C(CCCCC1CCCC1)=N/c1c(C)cccc1C.Cl[Ti](Cl)(Cl)Cl
InChIInChI=1S/C28H38N2.4ClH.Ti/c1-20-12-10-13-21(2)27(20)29-24(5)26(19-9-8-18-25-16-6-7-17-25)30-28-22(3)14-11-15-23(28)4;;;;;/h10-15,25H,6-9,16-19H2,1-5H3;4*1H;/q;;;;;+4/p-4/b29-24+,30-26+;;;;;
InChIKeyLWHFDJYKCWXHSO-YVJGLYSESA-J
XLogP11.29
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.31
LogP ≤ 511.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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CID 75100
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CID 10941170
2,4-Bis(2,6-dimethylphenylimino)pentane
CID 1235167
2-N,3-N-bis(2-methylphenyl)butane-2,3-diimine
CID 583311
2,3-Bis(2,6-dimethylphenylimino)butane
CID 589661
N,N'-Bis(2,6-diisopropylphenyl)ethanediimine
CID 630473
N-mesityl-N-[3-(mesitylimino)-1-methylbutylidene]amine
CID 1235168
N,N'-Bis-(2,6-diethylphenyl)-carbodiimide
CID 305889
1-N,3-N-bis(2,6-dimethylphenyl)-2,2,4,4-tetramethylcyclobutane-1,3-diimine
CID 10882541
2,3,3-Trimethyl-5-(2,3,3-trimethylindol-5-yl)indole
CID 139220037
2,3-Bis(2,4,6-trimethylphenylimino)butane
CID 1284708

Frequently Asked Questions

What is the IUPAC name of 7-cyclopentyl-2-N,3-N-bis(2,6-dimethylphenyl)heptane-2,3-diimine;tetrachlorotitanium?
The IUPAC name of 7-cyclopentyl-2-N,3-N-bis(2,6-dimethylphenyl)heptane-2,3-diimine;tetrachlorotitanium (CID 140632539) is 7-cyclopentyl-2-N,3-N-bis(2,6-dimethylphenyl)heptane-2,3-diimine;tetrachlorotitanium.
What is the SMILES notation for 7-cyclopentyl-2-N,3-N-bis(2,6-dimethylphenyl)heptane-2,3-diimine;tetrachlorotitanium?
The canonical SMILES for 7-cyclopentyl-2-N,3-N-bis(2,6-dimethylphenyl)heptane-2,3-diimine;tetrachlorotitanium is CC(=N\c1c(C)cccc1C)/C(CCCCC1CCCC1)=N/c1c(C)cccc1C.Cl[Ti](Cl)(Cl)Cl.
What is the InChIKey of 7-cyclopentyl-2-N,3-N-bis(2,6-dimethylphenyl)heptane-2,3-diimine;tetrachlorotitanium?
The InChIKey is LWHFDJYKCWXHSO-YVJGLYSESA-J. The full InChI is InChI=1S/C28H38N2.4ClH.Ti/c1-20-12-10-13-21(2)27(20)29-24(5)26(19-9-8-18-25-16-6-7-17-25)30-28-22(3)14-11-15-23(28)4;;;;;/h10-15,25H,6-9,16-19H2,1-5H3;4*1H;/q;;;;;+4/p-4/b29-24+,30-26+;;;;;.
What are the key properties of 7-cyclopentyl-2-N,3-N-bis(2,6-dimethylphenyl)heptane-2,3-diimine;tetrachlorotitanium?
7-cyclopentyl-2-N,3-N-bis(2,6-dimethylphenyl)heptane-2,3-diimine;tetrachlorotitanium has a molecular weight of 592.31 g/mol, XLogP of 11.29, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclopentyl-2-N,3-N-bis(2,6-dimethylphenyl)heptane-2,3-diimine;tetrachlorotitanium is sourced from PubChem (CID 140632539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).