3-(1,2,3,4,5-pentamethylcyclopenta-2,4-dien-1-yl)-2,6-di(propan-2-yl)phenol;titanium(2+);dichloride

C22H32Cl2OTi — CID 175780586

IUPAC3-(1,2,3,4,5-pentamethylcyclopenta-2,4-dien-1-yl)-2,6-di(propan-2-yl)phenol;titanium(2+);dichloride
SMILESCC1=C(C)C(C)(c2ccc(C(C)C)c(O)c2C(C)C)C(C)=C1C.[Cl-].[Cl-].[Ti+2]
InChIInChI=1S/C22H32O.2ClH.Ti/c1-12(2)18-10-11-19(20(13(3)4)21(18)23)22(9)16(7)14(5)15(6)17(22)8;;;/h10-13,23H,1-9H3;2*1H;/q;;;+2/p-2
InChIKeyNBOVUVMULXCJHI-UHFFFAOYSA-L
MW431.27 g/mol
LogP0.59
Rot. Bonds3

About 3-(1,2,3,4,5-pentamethylcyclopenta-2,4-dien-1-yl)-2,6-di(propan-2-yl)phenol;titanium(2+);dichloride

3-(1,2,3,4,5-pentamethylcyclopenta-2,4-dien-1-yl)-2,6-di(propan-2-yl)phenol;titanium(2+);dichloride (PubChem CID 175780586) has the molecular formula C22H32Cl2OTi and a molecular weight of 431.27 g/mol. Its IUPAC name is 3-(1,2,3,4,5-pentamethylcyclopenta-2,4-dien-1-yl)-2,6-di(propan-2-yl)phenol;titanium(2+);dichloride.

Molecular Properties

Compound Name3-(1,2,3,4,5-pentamethylcyclopenta-2,4-dien-1-yl)-2,6-di(propan-2-yl)phenol;titanium(2+);dichloride
PubChem CID175780586
Molecular FormulaC22H32Cl2OTi
Molecular Weight431.27 g/mol
Exact Mass430.13
IUPAC Name3-(1,2,3,4,5-pentamethylcyclopenta-2,4-dien-1-yl)-2,6-di(propan-2-yl)phenol;titanium(2+);dichloride
SMILESCC1=C(C)C(C)(c2ccc(C(C)C)c(O)c2C(C)C)C(C)=C1C.[Cl-].[Cl-].[Ti+2]
InChIInChI=1S/C22H32O.2ClH.Ti/c1-12(2)18-10-11-19(20(13(3)4)21(18)23)22(9)16(7)14(5)15(6)17(22)8;;;/h10-13,23H,1-9H3;2*1H;/q;;;+2/p-2
InChIKeyNBOVUVMULXCJHI-UHFFFAOYSA-L
XLogP0.59
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.27
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(1,2,3,4,5-pentamethylcyclopenta-2,4-dien-1-yl)-2,6-di(propan-2-yl)phenol;titanium(2+);dichloride?
The IUPAC name of 3-(1,2,3,4,5-pentamethylcyclopenta-2,4-dien-1-yl)-2,6-di(propan-2-yl)phenol;titanium(2+);dichloride (CID 175780586) is 3-(1,2,3,4,5-pentamethylcyclopenta-2,4-dien-1-yl)-2,6-di(propan-2-yl)phenol;titanium(2+);dichloride.
What is the SMILES notation for 3-(1,2,3,4,5-pentamethylcyclopenta-2,4-dien-1-yl)-2,6-di(propan-2-yl)phenol;titanium(2+);dichloride?
The canonical SMILES for 3-(1,2,3,4,5-pentamethylcyclopenta-2,4-dien-1-yl)-2,6-di(propan-2-yl)phenol;titanium(2+);dichloride is CC1=C(C)C(C)(c2ccc(C(C)C)c(O)c2C(C)C)C(C)=C1C.[Cl-].[Cl-].[Ti+2].
What is the InChIKey of 3-(1,2,3,4,5-pentamethylcyclopenta-2,4-dien-1-yl)-2,6-di(propan-2-yl)phenol;titanium(2+);dichloride?
The InChIKey is NBOVUVMULXCJHI-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H32O.2ClH.Ti/c1-12(2)18-10-11-19(20(13(3)4)21(18)23)22(9)16(7)14(5)15(6)17(22)8;;;/h10-13,23H,1-9H3;2*1H;/q;;;+2/p-2.
What are the key properties of 3-(1,2,3,4,5-pentamethylcyclopenta-2,4-dien-1-yl)-2,6-di(propan-2-yl)phenol;titanium(2+);dichloride?
3-(1,2,3,4,5-pentamethylcyclopenta-2,4-dien-1-yl)-2,6-di(propan-2-yl)phenol;titanium(2+);dichloride has a molecular weight of 431.27 g/mol, XLogP of 0.59, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2,3,4,5-pentamethylcyclopenta-2,4-dien-1-yl)-2,6-di(propan-2-yl)phenol;titanium(2+);dichloride is sourced from PubChem (CID 175780586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).