cyclopenta-1,3-diene;2,6-ditert-butyl-4-methoxyphenol;titanium;dibromide

C20H29Br2O2Ti-3 — CID 22314626

IUPACcyclopenta-1,3-diene;2,6-ditert-butyl-4-methoxyphenol;titanium;dibromide
SMILESCOc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.[Br-].[Br-].[C-]1=CC=CC1.[Ti]
InChIInChI=1S/C15H24O2.C5H5.2BrH.Ti/c1-14(2,3)11-8-10(17-7)9-12(13(11)16)15(4,5)6;1-2-4-5-3-1;;;/h8-9,16H,1-7H3;1-3H,4H2;2*1H;/q;-1;;;/p-2
InChIKeyGIVKCYMLTVYXMV-UHFFFAOYSA-L
MW509.13 g/mol
LogP-0.69
Rot. Bonds1

About cyclopenta-1,3-diene;2,6-ditert-butyl-4-methoxyphenol;titanium;dibromide

cyclopenta-1,3-diene;2,6-ditert-butyl-4-methoxyphenol;titanium;dibromide (PubChem CID 22314626) has the molecular formula C20H29Br2O2Ti-3 and a molecular weight of 509.13 g/mol. Its IUPAC name is cyclopenta-1,3-diene;2,6-ditert-butyl-4-methoxyphenol;titanium;dibromide.

Molecular Properties

Compound Namecyclopenta-1,3-diene;2,6-ditert-butyl-4-methoxyphenol;titanium;dibromide
PubChem CID22314626
Molecular FormulaC20H29Br2O2Ti-3
Molecular Weight509.13 g/mol
Exact Mass507.00
IUPAC Namecyclopenta-1,3-diene;2,6-ditert-butyl-4-methoxyphenol;titanium;dibromide
SMILESCOc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.[Br-].[Br-].[C-]1=CC=CC1.[Ti]
InChIInChI=1S/C15H24O2.C5H5.2BrH.Ti/c1-14(2,3)11-8-10(17-7)9-12(13(11)16)15(4,5)6;1-2-4-5-3-1;;;/h8-9,16H,1-7H3;1-3H,4H2;2*1H;/q;-1;;;/p-2
InChIKeyGIVKCYMLTVYXMV-UHFFFAOYSA-L
XLogP-0.69
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.13
LogP ≤ 5-0.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 cyclopenta-1,3-diene;2,6-ditert-butyl-4-methoxyphenol;titanium;dibromide?
The IUPAC name of cyclopenta-1,3-diene;2,6-ditert-butyl-4-methoxyphenol;titanium;dibromide (CID 22314626) is cyclopenta-1,3-diene;2,6-ditert-butyl-4-methoxyphenol;titanium;dibromide.
What is the SMILES notation for cyclopenta-1,3-diene;2,6-ditert-butyl-4-methoxyphenol;titanium;dibromide?
The canonical SMILES for cyclopenta-1,3-diene;2,6-ditert-butyl-4-methoxyphenol;titanium;dibromide is COc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.[Br-].[Br-].[C-]1=CC=CC1.[Ti].
What is the InChIKey of cyclopenta-1,3-diene;2,6-ditert-butyl-4-methoxyphenol;titanium;dibromide?
The InChIKey is GIVKCYMLTVYXMV-UHFFFAOYSA-L. The full InChI is InChI=1S/C15H24O2.C5H5.2BrH.Ti/c1-14(2,3)11-8-10(17-7)9-12(13(11)16)15(4,5)6;1-2-4-5-3-1;;;/h8-9,16H,1-7H3;1-3H,4H2;2*1H;/q;-1;;;/p-2.
What are the key properties of cyclopenta-1,3-diene;2,6-ditert-butyl-4-methoxyphenol;titanium;dibromide?
cyclopenta-1,3-diene;2,6-ditert-butyl-4-methoxyphenol;titanium;dibromide has a molecular weight of 509.13 g/mol, XLogP of -0.69, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,3-diene;2,6-ditert-butyl-4-methoxyphenol;titanium;dibromide is sourced from PubChem (CID 22314626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).