1-[2-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)naphthalen-1-yl]ethanol;titanium(2+);dichloride

C21H24Cl2OTi — CID 87493937

IUPAC1-[2-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)naphthalen-1-yl]ethanol;titanium(2+);dichloride
SMILESCC1=C(C)C(C)C(c2ccc3ccccc3c2C(C)O)=C1C.[Cl-].[Cl-].[Ti+2]
InChIInChI=1S/C21H24O.2ClH.Ti/c1-12-13(2)15(4)20(14(12)3)19-11-10-17-8-6-7-9-18(17)21(19)16(5)22;;;/h6-11,14,16,22H,1-5H3;2*1H;/q;;;+2/p-2
InChIKeyLTSHSSMGIBJPBZ-UHFFFAOYSA-L
MW411.20 g/mol
LogP-0.34
Rot. Bonds2

About 1-[2-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)naphthalen-1-yl]ethanol;titanium(2+);dichloride

1-[2-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)naphthalen-1-yl]ethanol;titanium(2+);dichloride (PubChem CID 87493937) has the molecular formula C21H24Cl2OTi and a molecular weight of 411.20 g/mol. Its IUPAC name is 1-[2-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)naphthalen-1-yl]ethanol;titanium(2+);dichloride.

Molecular Properties

Compound Name1-[2-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)naphthalen-1-yl]ethanol;titanium(2+);dichloride
PubChem CID87493937
Molecular FormulaC21H24Cl2OTi
Molecular Weight411.20 g/mol
Exact Mass410.07
IUPAC Name1-[2-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)naphthalen-1-yl]ethanol;titanium(2+);dichloride
SMILESCC1=C(C)C(C)C(c2ccc3ccccc3c2C(C)O)=C1C.[Cl-].[Cl-].[Ti+2]
InChIInChI=1S/C21H24O.2ClH.Ti/c1-12-13(2)15(4)20(14(12)3)19-11-10-17-8-6-7-9-18(17)21(19)16(5)22;;;/h6-11,14,16,22H,1-5H3;2*1H;/q;;;+2/p-2
InChIKeyLTSHSSMGIBJPBZ-UHFFFAOYSA-L
XLogP-0.34
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.20
LogP ≤ 5-0.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)naphthalen-1-yl]ethanol;titanium(2+);dichloride?
The IUPAC name of 1-[2-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)naphthalen-1-yl]ethanol;titanium(2+);dichloride (CID 87493937) is 1-[2-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)naphthalen-1-yl]ethanol;titanium(2+);dichloride.
What is the SMILES notation for 1-[2-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)naphthalen-1-yl]ethanol;titanium(2+);dichloride?
The canonical SMILES for 1-[2-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)naphthalen-1-yl]ethanol;titanium(2+);dichloride is CC1=C(C)C(C)C(c2ccc3ccccc3c2C(C)O)=C1C.[Cl-].[Cl-].[Ti+2].
What is the InChIKey of 1-[2-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)naphthalen-1-yl]ethanol;titanium(2+);dichloride?
The InChIKey is LTSHSSMGIBJPBZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H24O.2ClH.Ti/c1-12-13(2)15(4)20(14(12)3)19-11-10-17-8-6-7-9-18(17)21(19)16(5)22;;;/h6-11,14,16,22H,1-5H3;2*1H;/q;;;+2/p-2.
What are the key properties of 1-[2-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)naphthalen-1-yl]ethanol;titanium(2+);dichloride?
1-[2-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)naphthalen-1-yl]ethanol;titanium(2+);dichloride has a molecular weight of 411.20 g/mol, XLogP of -0.34, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)naphthalen-1-yl]ethanol;titanium(2+);dichloride is sourced from PubChem (CID 87493937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).