1-propan-2-yl-2-(2,3,5-trimethylcyclopenta-1,3-dien-1-yl)benzene;titanium(2+);(2,4,6-trimethylphenyl)azanide;dihydrochloride

C26H35Cl2NTi — CID 87500453

IUPAC1-propan-2-yl-2-(2,3,5-trimethylcyclopenta-1,3-dien-1-yl)benzene;titanium(2+);(2,4,6-trimethylphenyl)azanide;dihydrochloride
SMILESCC1=CC(C)C(c2ccccc2[C-](C)C)=C1C.Cc1cc(C)c([NH-])c(C)c1.Cl.Cl.[Ti+2]
InChIInChI=1S/C17H21.C9H12N.2ClH.Ti/c1-11(2)15-8-6-7-9-16(15)17-13(4)10-12(3)14(17)5;1-6-4-7(2)9(10)8(3)5-6;;;/h6-10,13H,1-5H3;4-5,10H,1-3H3;2*1H;/q2*-1;;;+2
InChIKeyJVTCRZAIEZUNKZ-UHFFFAOYSA-N
MW480.35 g/mol
LogP9.16
Rot. Bonds2

About 1-propan-2-yl-2-(2,3,5-trimethylcyclopenta-1,3-dien-1-yl)benzene;titanium(2+);(2,4,6-trimethylphenyl)azanide;dihydrochloride

1-propan-2-yl-2-(2,3,5-trimethylcyclopenta-1,3-dien-1-yl)benzene;titanium(2+);(2,4,6-trimethylphenyl)azanide;dihydrochloride (PubChem CID 87500453) has the molecular formula C26H35Cl2NTi and a molecular weight of 480.35 g/mol. Its IUPAC name is 1-propan-2-yl-2-(2,3,5-trimethylcyclopenta-1,3-dien-1-yl)benzene;titanium(2+);(2,4,6-trimethylphenyl)azanide;dihydrochloride.

Molecular Properties

Compound Name1-propan-2-yl-2-(2,3,5-trimethylcyclopenta-1,3-dien-1-yl)benzene;titanium(2+);(2,4,6-trimethylphenyl)azanide;dihydrochloride
PubChem CID87500453
Molecular FormulaC26H35Cl2NTi
Molecular Weight480.35 g/mol
Exact Mass479.16
IUPAC Name1-propan-2-yl-2-(2,3,5-trimethylcyclopenta-1,3-dien-1-yl)benzene;titanium(2+);(2,4,6-trimethylphenyl)azanide;dihydrochloride
SMILESCC1=CC(C)C(c2ccccc2[C-](C)C)=C1C.Cc1cc(C)c([NH-])c(C)c1.Cl.Cl.[Ti+2]
InChIInChI=1S/C17H21.C9H12N.2ClH.Ti/c1-11(2)15-8-6-7-9-16(15)17-13(4)10-12(3)14(17)5;1-6-4-7(2)9(10)8(3)5-6;;;/h6-10,13H,1-5H3;4-5,10H,1-3H3;2*1H;/q2*-1;;;+2
InChIKeyJVTCRZAIEZUNKZ-UHFFFAOYSA-N
XLogP9.16
TPSA23.80 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.35
LogP ≤ 59.16
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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Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-2-(2,3,5-trimethylcyclopenta-1,3-dien-1-yl)benzene;titanium(2+);(2,4,6-trimethylphenyl)azanide;dihydrochloride?
The IUPAC name of 1-propan-2-yl-2-(2,3,5-trimethylcyclopenta-1,3-dien-1-yl)benzene;titanium(2+);(2,4,6-trimethylphenyl)azanide;dihydrochloride (CID 87500453) is 1-propan-2-yl-2-(2,3,5-trimethylcyclopenta-1,3-dien-1-yl)benzene;titanium(2+);(2,4,6-trimethylphenyl)azanide;dihydrochloride.
What is the SMILES notation for 1-propan-2-yl-2-(2,3,5-trimethylcyclopenta-1,3-dien-1-yl)benzene;titanium(2+);(2,4,6-trimethylphenyl)azanide;dihydrochloride?
The canonical SMILES for 1-propan-2-yl-2-(2,3,5-trimethylcyclopenta-1,3-dien-1-yl)benzene;titanium(2+);(2,4,6-trimethylphenyl)azanide;dihydrochloride is CC1=CC(C)C(c2ccccc2[C-](C)C)=C1C.Cc1cc(C)c([NH-])c(C)c1.Cl.Cl.[Ti+2].
What is the InChIKey of 1-propan-2-yl-2-(2,3,5-trimethylcyclopenta-1,3-dien-1-yl)benzene;titanium(2+);(2,4,6-trimethylphenyl)azanide;dihydrochloride?
The InChIKey is JVTCRZAIEZUNKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21.C9H12N.2ClH.Ti/c1-11(2)15-8-6-7-9-16(15)17-13(4)10-12(3)14(17)5;1-6-4-7(2)9(10)8(3)5-6;;;/h6-10,13H,1-5H3;4-5,10H,1-3H3;2*1H;/q2*-1;;;+2.
What are the key properties of 1-propan-2-yl-2-(2,3,5-trimethylcyclopenta-1,3-dien-1-yl)benzene;titanium(2+);(2,4,6-trimethylphenyl)azanide;dihydrochloride?
1-propan-2-yl-2-(2,3,5-trimethylcyclopenta-1,3-dien-1-yl)benzene;titanium(2+);(2,4,6-trimethylphenyl)azanide;dihydrochloride has a molecular weight of 480.35 g/mol, XLogP of 9.16, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-2-(2,3,5-trimethylcyclopenta-1,3-dien-1-yl)benzene;titanium(2+);(2,4,6-trimethylphenyl)azanide;dihydrochloride is sourced from PubChem (CID 87500453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).