3,6-bis(2,4,6-trimethylphenyl)-1,9-dihydrofluoren-1-ide;cyclopenta-1,3-diene;methylbenzene;methylidenetitanium;dihydrochloride

C51H52Cl2Ti-4 — CID 87146508

IUPAC3,6-bis(2,4,6-trimethylphenyl)-1,9-dihydrofluoren-1-ide;cyclopenta-1,3-diene;methylbenzene;methylidenetitanium;dihydrochloride
SMILESC=[Ti].Cc1cc(C)c(-c2c[c-]c3c(c2)-c2cc(-c4c(C)cc(C)cc4C)ccc2C3)c(C)c1.Cc1cc[c-]cc1.Cc1cc[c-]cc1.Cl.Cl.[C-]1=CC=CC1
InChIInChI=1S/C31H29.2C7H7.C5H5.CH2.2ClH.Ti/c1-18-11-20(3)30(21(4)12-18)26-9-7-24-15-25-8-10-27(17-29(25)28(24)16-26)31-22(5)13-19(2)14-23(31)6;2*1-7-5-3-2-4-6-7;1-2-4-5-3-1;;;;/h7,9-14,16-17H,15H2,1-6H3;2*3-6H,1H3;1-3H,4H2;1H2;2*1H;/q4*-1;;;;
InChIKeyWAGGETRBLZNAFE-UHFFFAOYSA-N
MW783.75 g/mol
LogP13.95
Rot. Bonds2

About 3,6-bis(2,4,6-trimethylphenyl)-1,9-dihydrofluoren-1-ide;cyclopenta-1,3-diene;methylbenzene;methylidenetitanium;dihydrochloride

3,6-bis(2,4,6-trimethylphenyl)-1,9-dihydrofluoren-1-ide;cyclopenta-1,3-diene;methylbenzene;methylidenetitanium;dihydrochloride (PubChem CID 87146508) has the molecular formula C51H52Cl2Ti-4 and a molecular weight of 783.75 g/mol. Its IUPAC name is 3,6-bis(2,4,6-trimethylphenyl)-1,9-dihydrofluoren-1-ide;cyclopenta-1,3-diene;methylbenzene;methylidenetitanium;dihydrochloride.

Molecular Properties

Compound Name3,6-bis(2,4,6-trimethylphenyl)-1,9-dihydrofluoren-1-ide;cyclopenta-1,3-diene;methylbenzene;methylidenetitanium;dihydrochloride
PubChem CID87146508
Molecular FormulaC51H52Cl2Ti-4
Molecular Weight783.75 g/mol
Exact Mass782.29
IUPAC Name3,6-bis(2,4,6-trimethylphenyl)-1,9-dihydrofluoren-1-ide;cyclopenta-1,3-diene;methylbenzene;methylidenetitanium;dihydrochloride
SMILESC=[Ti].Cc1cc(C)c(-c2c[c-]c3c(c2)-c2cc(-c4c(C)cc(C)cc4C)ccc2C3)c(C)c1.Cc1cc[c-]cc1.Cc1cc[c-]cc1.Cl.Cl.[C-]1=CC=CC1
InChIInChI=1S/C31H29.2C7H7.C5H5.CH2.2ClH.Ti/c1-18-11-20(3)30(21(4)12-18)26-9-7-24-15-25-8-10-27(17-29(25)28(24)16-26)31-22(5)13-19(2)14-23(31)6;2*1-7-5-3-2-4-6-7;1-2-4-5-3-1;;;;/h7,9-14,16-17H,15H2,1-6H3;2*3-6H,1H3;1-3H,4H2;1H2;2*1H;/q4*-1;;;;
InChIKeyWAGGETRBLZNAFE-UHFFFAOYSA-N
XLogP13.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.75
LogP ≤ 513.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 3,6-bis(2,4,6-trimethylphenyl)-1,9-dihydrofluoren-1-ide;cyclopenta-1,3-diene;methylbenzene;methylidenetitanium;dihydrochloride?
The IUPAC name of 3,6-bis(2,4,6-trimethylphenyl)-1,9-dihydrofluoren-1-ide;cyclopenta-1,3-diene;methylbenzene;methylidenetitanium;dihydrochloride (CID 87146508) is 3,6-bis(2,4,6-trimethylphenyl)-1,9-dihydrofluoren-1-ide;cyclopenta-1,3-diene;methylbenzene;methylidenetitanium;dihydrochloride.
What is the SMILES notation for 3,6-bis(2,4,6-trimethylphenyl)-1,9-dihydrofluoren-1-ide;cyclopenta-1,3-diene;methylbenzene;methylidenetitanium;dihydrochloride?
The canonical SMILES for 3,6-bis(2,4,6-trimethylphenyl)-1,9-dihydrofluoren-1-ide;cyclopenta-1,3-diene;methylbenzene;methylidenetitanium;dihydrochloride is C=[Ti].Cc1cc(C)c(-c2c[c-]c3c(c2)-c2cc(-c4c(C)cc(C)cc4C)ccc2C3)c(C)c1.Cc1cc[c-]cc1.Cc1cc[c-]cc1.Cl.Cl.[C-]1=CC=CC1.
What is the InChIKey of 3,6-bis(2,4,6-trimethylphenyl)-1,9-dihydrofluoren-1-ide;cyclopenta-1,3-diene;methylbenzene;methylidenetitanium;dihydrochloride?
The InChIKey is WAGGETRBLZNAFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29.2C7H7.C5H5.CH2.2ClH.Ti/c1-18-11-20(3)30(21(4)12-18)26-9-7-24-15-25-8-10-27(17-29(25)28(24)16-26)31-22(5)13-19(2)14-23(31)6;2*1-7-5-3-2-4-6-7;1-2-4-5-3-1;;;;/h7,9-14,16-17H,15H2,1-6H3;2*3-6H,1H3;1-3H,4H2;1H2;2*1H;/q4*-1;;;;.
What are the key properties of 3,6-bis(2,4,6-trimethylphenyl)-1,9-dihydrofluoren-1-ide;cyclopenta-1,3-diene;methylbenzene;methylidenetitanium;dihydrochloride?
3,6-bis(2,4,6-trimethylphenyl)-1,9-dihydrofluoren-1-ide;cyclopenta-1,3-diene;methylbenzene;methylidenetitanium;dihydrochloride has a molecular weight of 783.75 g/mol, XLogP of 13.95, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis(2,4,6-trimethylphenyl)-1,9-dihydrofluoren-1-ide;cyclopenta-1,3-diene;methylbenzene;methylidenetitanium;dihydrochloride is sourced from PubChem (CID 87146508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).