2-[2-(2-methylcyclopenta-1,3-dien-1-yl)phenyl]propan-2-yl-phenylazanide;titanium(3+);dichloride

C21H22Cl2NTi — CID 87500616

IUPAC2-[2-(2-methylcyclopenta-1,3-dien-1-yl)phenyl]propan-2-yl-phenylazanide;titanium(3+);dichloride
SMILESCC1=C(c2ccccc2C(C)(C)[N-]c2ccccc2)CC=C1.[Cl-].[Cl-].[Ti+3]
InChIInChI=1S/C21H22N.2ClH.Ti/c1-16-10-9-14-18(16)19-13-7-8-15-20(19)21(2,3)22-17-11-5-4-6-12-17;;;/h4-13,15H,14H2,1-3H3;2*1H;/q-1;;;+3/p-2
InChIKeyUMTSGAPBLXNDCM-UHFFFAOYSA-L
MW407.19 g/mol
LogP0.37
Rot. Bonds4

About 2-[2-(2-methylcyclopenta-1,3-dien-1-yl)phenyl]propan-2-yl-phenylazanide;titanium(3+);dichloride

2-[2-(2-methylcyclopenta-1,3-dien-1-yl)phenyl]propan-2-yl-phenylazanide;titanium(3+);dichloride (PubChem CID 87500616) has the molecular formula C21H22Cl2NTi and a molecular weight of 407.19 g/mol. Its IUPAC name is 2-[2-(2-methylcyclopenta-1,3-dien-1-yl)phenyl]propan-2-yl-phenylazanide;titanium(3+);dichloride.

Molecular Properties

Compound Name2-[2-(2-methylcyclopenta-1,3-dien-1-yl)phenyl]propan-2-yl-phenylazanide;titanium(3+);dichloride
PubChem CID87500616
Molecular FormulaC21H22Cl2NTi
Molecular Weight407.19 g/mol
Exact Mass406.06
IUPAC Name2-[2-(2-methylcyclopenta-1,3-dien-1-yl)phenyl]propan-2-yl-phenylazanide;titanium(3+);dichloride
SMILESCC1=C(c2ccccc2C(C)(C)[N-]c2ccccc2)CC=C1.[Cl-].[Cl-].[Ti+3]
InChIInChI=1S/C21H22N.2ClH.Ti/c1-16-10-9-14-18(16)19-13-7-8-15-20(19)21(2,3)22-17-11-5-4-6-12-17;;;/h4-13,15H,14H2,1-3H3;2*1H;/q-1;;;+3/p-2
InChIKeyUMTSGAPBLXNDCM-UHFFFAOYSA-L
XLogP0.37
TPSA14.10 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.19
LogP ≤ 50.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methylcyclopenta-1,3-dien-1-yl)phenyl]propan-2-yl-phenylazanide;titanium(3+);dichloride?
The IUPAC name of 2-[2-(2-methylcyclopenta-1,3-dien-1-yl)phenyl]propan-2-yl-phenylazanide;titanium(3+);dichloride (CID 87500616) is 2-[2-(2-methylcyclopenta-1,3-dien-1-yl)phenyl]propan-2-yl-phenylazanide;titanium(3+);dichloride.
What is the SMILES notation for 2-[2-(2-methylcyclopenta-1,3-dien-1-yl)phenyl]propan-2-yl-phenylazanide;titanium(3+);dichloride?
The canonical SMILES for 2-[2-(2-methylcyclopenta-1,3-dien-1-yl)phenyl]propan-2-yl-phenylazanide;titanium(3+);dichloride is CC1=C(c2ccccc2C(C)(C)[N-]c2ccccc2)CC=C1.[Cl-].[Cl-].[Ti+3].
What is the InChIKey of 2-[2-(2-methylcyclopenta-1,3-dien-1-yl)phenyl]propan-2-yl-phenylazanide;titanium(3+);dichloride?
The InChIKey is UMTSGAPBLXNDCM-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H22N.2ClH.Ti/c1-16-10-9-14-18(16)19-13-7-8-15-20(19)21(2,3)22-17-11-5-4-6-12-17;;;/h4-13,15H,14H2,1-3H3;2*1H;/q-1;;;+3/p-2.
What are the key properties of 2-[2-(2-methylcyclopenta-1,3-dien-1-yl)phenyl]propan-2-yl-phenylazanide;titanium(3+);dichloride?
2-[2-(2-methylcyclopenta-1,3-dien-1-yl)phenyl]propan-2-yl-phenylazanide;titanium(3+);dichloride has a molecular weight of 407.19 g/mol, XLogP of 0.37, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methylcyclopenta-1,3-dien-1-yl)phenyl]propan-2-yl-phenylazanide;titanium(3+);dichloride is sourced from PubChem (CID 87500616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).