3,6-ditert-butyl-9-(5-tert-butyl-1,3,3-trimethyl-2,6a-dihydropentalen-1-yl)-9H-fluorene;titanium(2+);dichloride

C36H48Cl2Ti — CID 173131613

IUPAC3,6-ditert-butyl-9-(5-tert-butyl-1,3,3-trimethyl-2,6a-dihydropentalen-1-yl)-9H-fluorene;titanium(2+);dichloride
SMILESCC(C)(C)C1=CC2C(=C1)C(C)(C)CC2(C)C1c2ccc(C(C)(C)C)cc2-c2cc(C(C)(C)C)ccc21.[Cl-].[Cl-].[Ti+2]
InChIInChI=1S/C36H48.2ClH.Ti/c1-32(2,3)22-13-15-25-27(17-22)28-18-23(33(4,5)6)14-16-26(28)31(25)36(12)21-35(10,11)29-19-24(20-30(29)36)34(7,8)9;;;/h13-20,30-31H,21H2,1-12H3;2*1H;/q;;;+2/p-2
InChIKeyDQWZZEFXOSLMCK-UHFFFAOYSA-L
MW599.55 g/mol
LogP4.36
Rot. Bonds1

About 3,6-ditert-butyl-9-(5-tert-butyl-1,3,3-trimethyl-2,6a-dihydropentalen-1-yl)-9H-fluorene;titanium(2+);dichloride

3,6-ditert-butyl-9-(5-tert-butyl-1,3,3-trimethyl-2,6a-dihydropentalen-1-yl)-9H-fluorene;titanium(2+);dichloride (PubChem CID 173131613) has the molecular formula C36H48Cl2Ti and a molecular weight of 599.55 g/mol. Its IUPAC name is 3,6-ditert-butyl-9-(5-tert-butyl-1,3,3-trimethyl-2,6a-dihydropentalen-1-yl)-9H-fluorene;titanium(2+);dichloride.

Molecular Properties

Compound Name3,6-ditert-butyl-9-(5-tert-butyl-1,3,3-trimethyl-2,6a-dihydropentalen-1-yl)-9H-fluorene;titanium(2+);dichloride
PubChem CID173131613
Molecular FormulaC36H48Cl2Ti
Molecular Weight599.55 g/mol
Exact Mass598.26
IUPAC Name3,6-ditert-butyl-9-(5-tert-butyl-1,3,3-trimethyl-2,6a-dihydropentalen-1-yl)-9H-fluorene;titanium(2+);dichloride
SMILESCC(C)(C)C1=CC2C(=C1)C(C)(C)CC2(C)C1c2ccc(C(C)(C)C)cc2-c2cc(C(C)(C)C)ccc21.[Cl-].[Cl-].[Ti+2]
InChIInChI=1S/C36H48.2ClH.Ti/c1-32(2,3)22-13-15-25-27(17-22)28-18-23(33(4,5)6)14-16-26(28)31(25)36(12)21-35(10,11)29-19-24(20-30(29)36)34(7,8)9;;;/h13-20,30-31H,21H2,1-12H3;2*1H;/q;;;+2/p-2
InChIKeyDQWZZEFXOSLMCK-UHFFFAOYSA-L
XLogP4.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.55
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 3,6-ditert-butyl-9-(5-tert-butyl-1,3,3-trimethyl-2,6a-dihydropentalen-1-yl)-9H-fluorene;titanium(2+);dichloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,6-ditert-butyl-9-(5-tert-butyl-1,3,3-trimethyl-2,6a-dihydropentalen-1-yl)-9H-fluorene;titanium(2+);dichloride?
The IUPAC name of 3,6-ditert-butyl-9-(5-tert-butyl-1,3,3-trimethyl-2,6a-dihydropentalen-1-yl)-9H-fluorene;titanium(2+);dichloride (CID 173131613) is 3,6-ditert-butyl-9-(5-tert-butyl-1,3,3-trimethyl-2,6a-dihydropentalen-1-yl)-9H-fluorene;titanium(2+);dichloride.
What is the SMILES notation for 3,6-ditert-butyl-9-(5-tert-butyl-1,3,3-trimethyl-2,6a-dihydropentalen-1-yl)-9H-fluorene;titanium(2+);dichloride?
The canonical SMILES for 3,6-ditert-butyl-9-(5-tert-butyl-1,3,3-trimethyl-2,6a-dihydropentalen-1-yl)-9H-fluorene;titanium(2+);dichloride is CC(C)(C)C1=CC2C(=C1)C(C)(C)CC2(C)C1c2ccc(C(C)(C)C)cc2-c2cc(C(C)(C)C)ccc21.[Cl-].[Cl-].[Ti+2].
What is the InChIKey of 3,6-ditert-butyl-9-(5-tert-butyl-1,3,3-trimethyl-2,6a-dihydropentalen-1-yl)-9H-fluorene;titanium(2+);dichloride?
The InChIKey is DQWZZEFXOSLMCK-UHFFFAOYSA-L. The full InChI is InChI=1S/C36H48.2ClH.Ti/c1-32(2,3)22-13-15-25-27(17-22)28-18-23(33(4,5)6)14-16-26(28)31(25)36(12)21-35(10,11)29-19-24(20-30(29)36)34(7,8)9;;;/h13-20,30-31H,21H2,1-12H3;2*1H;/q;;;+2/p-2.
What are the key properties of 3,6-ditert-butyl-9-(5-tert-butyl-1,3,3-trimethyl-2,6a-dihydropentalen-1-yl)-9H-fluorene;titanium(2+);dichloride?
3,6-ditert-butyl-9-(5-tert-butyl-1,3,3-trimethyl-2,6a-dihydropentalen-1-yl)-9H-fluorene;titanium(2+);dichloride has a molecular weight of 599.55 g/mol, XLogP of 4.36, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-ditert-butyl-9-(5-tert-butyl-1,3,3-trimethyl-2,6a-dihydropentalen-1-yl)-9H-fluorene;titanium(2+);dichloride is sourced from PubChem (CID 173131613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).