bis(2-ethyl-4-(4-methylphenyl)-1H-inden-1-ide);methylidenetitanium(2+)

C37H36Ti — CID 159250775

IUPACbis(2-ethyl-4-(4-methylphenyl)-1H-inden-1-ide);methylidenetitanium(2+)
SMILESC=[Ti+2].CCc1cc2c(-c3ccc(C)cc3)cccc2[cH-]1.CCc1cc2c(-c3ccc(C)cc3)cccc2[cH-]1
InChIInChI=1S/2C18H17.CH2.Ti/c2*1-3-14-11-16-5-4-6-17(18(16)12-14)15-9-7-13(2)8-10-15;;/h2*4-12H,3H2,1-2H3;1H2;/q2*-1;;+2
InChIKeyCCQSZWDFBBXTAQ-UHFFFAOYSA-N
MW528.56 g/mol
LogP10.16
Rot. Bonds4

About bis(2-ethyl-4-(4-methylphenyl)-1H-inden-1-ide);methylidenetitanium(2+)

bis(2-ethyl-4-(4-methylphenyl)-1H-inden-1-ide);methylidenetitanium(2+) (PubChem CID 159250775) has the molecular formula C37H36Ti and a molecular weight of 528.56 g/mol. Its IUPAC name is bis(2-ethyl-4-(4-methylphenyl)-1H-inden-1-ide);methylidenetitanium(2+).

Molecular Properties

Compound Namebis(2-ethyl-4-(4-methylphenyl)-1H-inden-1-ide);methylidenetitanium(2+)
PubChem CID159250775
Molecular FormulaC37H36Ti
Molecular Weight528.56 g/mol
Exact Mass528.23
IUPAC Namebis(2-ethyl-4-(4-methylphenyl)-1H-inden-1-ide);methylidenetitanium(2+)
SMILESC=[Ti+2].CCc1cc2c(-c3ccc(C)cc3)cccc2[cH-]1.CCc1cc2c(-c3ccc(C)cc3)cccc2[cH-]1
InChIInChI=1S/2C18H17.CH2.Ti/c2*1-3-14-11-16-5-4-6-17(18(16)12-14)15-9-7-13(2)8-10-15;;/h2*4-12H,3H2,1-2H3;1H2;/q2*-1;;+2
InChIKeyCCQSZWDFBBXTAQ-UHFFFAOYSA-N
XLogP10.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.56
LogP ≤ 510.16
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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Related Compounds

CID 87935572
CID 87935572
CID 173098253
CID 173098253
tetrakis(2-ethyl-4-phenyl-1H-inden-1-ide);bis(zirconium(2+));difluoride
CID 18365664
tris(2-ethyl-4-phenyl-1H-inden-1-ide);tris(zirconium(2+));trifluoride
CID 18365661
2-ethyl-4-phenyl-1H-inden-1-ide;zirconium(3+);dichloride
CID 22485940
4-(4-tert-butylphenyl)-2-ethyl-1H-inden-1-ide;zirconium;dihydrochloride
CID 87879331
dichlorozirconium;2-ethyl-4-phenyl-1H-inden-1-ide
CID 173177411
CID 87935613
CID 87935613
4-(4-bromophenyl)-2-ethyl-1H-inden-1-ide;dichlorozirconium
CID 174390644
CID 173313790
CID 173313790
carbanide;bis(2-ethyl-4-phenyl-1H-inden-1-ide);hafnium;propane
CID 173162657
CID 87823190
CID 87823190

Frequently Asked Questions

What is the IUPAC name of bis(2-ethyl-4-(4-methylphenyl)-1H-inden-1-ide);methylidenetitanium(2+)?
The IUPAC name of bis(2-ethyl-4-(4-methylphenyl)-1H-inden-1-ide);methylidenetitanium(2+) (CID 159250775) is bis(2-ethyl-4-(4-methylphenyl)-1H-inden-1-ide);methylidenetitanium(2+).
What is the SMILES notation for bis(2-ethyl-4-(4-methylphenyl)-1H-inden-1-ide);methylidenetitanium(2+)?
The canonical SMILES for bis(2-ethyl-4-(4-methylphenyl)-1H-inden-1-ide);methylidenetitanium(2+) is C=[Ti+2].CCc1cc2c(-c3ccc(C)cc3)cccc2[cH-]1.CCc1cc2c(-c3ccc(C)cc3)cccc2[cH-]1.
What is the InChIKey of bis(2-ethyl-4-(4-methylphenyl)-1H-inden-1-ide);methylidenetitanium(2+)?
The InChIKey is CCQSZWDFBBXTAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H17.CH2.Ti/c2*1-3-14-11-16-5-4-6-17(18(16)12-14)15-9-7-13(2)8-10-15;;/h2*4-12H,3H2,1-2H3;1H2;/q2*-1;;+2.
What are the key properties of bis(2-ethyl-4-(4-methylphenyl)-1H-inden-1-ide);methylidenetitanium(2+)?
bis(2-ethyl-4-(4-methylphenyl)-1H-inden-1-ide);methylidenetitanium(2+) has a molecular weight of 528.56 g/mol, XLogP of 10.16, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-ethyl-4-(4-methylphenyl)-1H-inden-1-ide);methylidenetitanium(2+) is sourced from PubChem (CID 159250775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).