tetrakis(1,3-diphenylpropane-1,3-dione);4-[(Z)-4-(4-oxidophenyl)hex-3-en-3-yl]phenolate;4-[(E)-4-(4-oxidophenyl)hex-3-en-3-yl]phenolate;bis(titanium(4+))

C96H80O12Ti2 — CID 54600725

IUPACtetrakis(1,3-diphenylpropane-1,3-dione);4-[(Z)-4-(4-oxidophenyl)hex-3-en-3-yl]phenolate;4-[(E)-4-(4-oxidophenyl)hex-3-en-3-yl]phenolate;bis(titanium(4+))
SMILESCC/C(=C(\CC)c1ccc([O-])cc1)c1ccc([O-])cc1.CC/C(=C(\CC)c1ccc([O-])cc1)c1ccc([O-])cc1.O=C([CH-]C(=O)c1ccccc1)c1ccccc1.O=C([CH-]C(=O)c1ccccc1)c1ccccc1.O=C([CH-]C(=O)c1ccccc1)c1ccccc1.O=C([CH-]C(=O)c1ccccc1)c1ccccc1.[Ti+4].[Ti+4]
InChIInChI=1S/2C18H20O2.4C15H11O2.2Ti/c2*1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14;4*16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;;/h2*5-12,19-20H,3-4H2,1-2H3;4*1-11H;;/q;;4*-1;2*+4/p-4/b2*18-17-;;;;;;
InChIKeyJRDOBVULEJVBMG-JMZQWXNESA-J
MW1521.42 g/mol
LogP18.95
Rot. Bonds24

About tetrakis(1,3-diphenylpropane-1,3-dione);4-[(Z)-4-(4-oxidophenyl)hex-3-en-3-yl]phenolate;4-[(E)-4-(4-oxidophenyl)hex-3-en-3-yl]phenolate;bis(titanium(4+))

tetrakis(1,3-diphenylpropane-1,3-dione);4-[(Z)-4-(4-oxidophenyl)hex-3-en-3-yl]phenolate;4-[(E)-4-(4-oxidophenyl)hex-3-en-3-yl]phenolate;bis(titanium(4+)) (PubChem CID 54600725) has the molecular formula C96H80O12Ti2 and a molecular weight of 1521.42 g/mol. Its IUPAC name is tetrakis(1,3-diphenylpropane-1,3-dione);4-[(Z)-4-(4-oxidophenyl)hex-3-en-3-yl]phenolate;4-[(E)-4-(4-oxidophenyl)hex-3-en-3-yl]phenolate;bis(titanium(4+)).

Molecular Properties

Compound Nametetrakis(1,3-diphenylpropane-1,3-dione);4-[(Z)-4-(4-oxidophenyl)hex-3-en-3-yl]phenolate;4-[(E)-4-(4-oxidophenyl)hex-3-en-3-yl]phenolate;bis(titanium(4+))
PubChem CID54600725
Molecular FormulaC96H80O12Ti2
Molecular Weight1521.42 g/mol
Exact Mass1520.46
IUPAC Nametetrakis(1,3-diphenylpropane-1,3-dione);4-[(Z)-4-(4-oxidophenyl)hex-3-en-3-yl]phenolate;4-[(E)-4-(4-oxidophenyl)hex-3-en-3-yl]phenolate;bis(titanium(4+))
SMILESCC/C(=C(\CC)c1ccc([O-])cc1)c1ccc([O-])cc1.CC/C(=C(\CC)c1ccc([O-])cc1)c1ccc([O-])cc1.O=C([CH-]C(=O)c1ccccc1)c1ccccc1.O=C([CH-]C(=O)c1ccccc1)c1ccccc1.O=C([CH-]C(=O)c1ccccc1)c1ccccc1.O=C([CH-]C(=O)c1ccccc1)c1ccccc1.[Ti+4].[Ti+4]
InChIInChI=1S/2C18H20O2.4C15H11O2.2Ti/c2*1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14;4*16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;;/h2*5-12,19-20H,3-4H2,1-2H3;4*1-11H;;/q;;4*-1;2*+4/p-4/b2*18-17-;;;;;;
InChIKeyJRDOBVULEJVBMG-JMZQWXNESA-J
XLogP18.95
TPSA228.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001521.42
LogP ≤ 518.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tetrakis(1,3-diphenylpropane-1,3-dione);4-[(Z)-4-(4-oxidophenyl)hex-3-en-3-yl]phenolate;4-[(E)-4-(4-oxidophenyl)hex-3-en-3-yl]phenolate;bis(titanium(4+))?
The IUPAC name of tetrakis(1,3-diphenylpropane-1,3-dione);4-[(Z)-4-(4-oxidophenyl)hex-3-en-3-yl]phenolate;4-[(E)-4-(4-oxidophenyl)hex-3-en-3-yl]phenolate;bis(titanium(4+)) (CID 54600725) is tetrakis(1,3-diphenylpropane-1,3-dione);4-[(Z)-4-(4-oxidophenyl)hex-3-en-3-yl]phenolate;4-[(E)-4-(4-oxidophenyl)hex-3-en-3-yl]phenolate;bis(titanium(4+)).
What is the SMILES notation for tetrakis(1,3-diphenylpropane-1,3-dione);4-[(Z)-4-(4-oxidophenyl)hex-3-en-3-yl]phenolate;4-[(E)-4-(4-oxidophenyl)hex-3-en-3-yl]phenolate;bis(titanium(4+))?
The canonical SMILES for tetrakis(1,3-diphenylpropane-1,3-dione);4-[(Z)-4-(4-oxidophenyl)hex-3-en-3-yl]phenolate;4-[(E)-4-(4-oxidophenyl)hex-3-en-3-yl]phenolate;bis(titanium(4+)) is CC/C(=C(\CC)c1ccc([O-])cc1)c1ccc([O-])cc1.CC/C(=C(\CC)c1ccc([O-])cc1)c1ccc([O-])cc1.O=C([CH-]C(=O)c1ccccc1)c1ccccc1.O=C([CH-]C(=O)c1ccccc1)c1ccccc1.O=C([CH-]C(=O)c1ccccc1)c1ccccc1.O=C([CH-]C(=O)c1ccccc1)c1ccccc1.[Ti+4].[Ti+4].
What is the InChIKey of tetrakis(1,3-diphenylpropane-1,3-dione);4-[(Z)-4-(4-oxidophenyl)hex-3-en-3-yl]phenolate;4-[(E)-4-(4-oxidophenyl)hex-3-en-3-yl]phenolate;bis(titanium(4+))?
The InChIKey is JRDOBVULEJVBMG-JMZQWXNESA-J. The full InChI is InChI=1S/2C18H20O2.4C15H11O2.2Ti/c2*1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14;4*16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;;/h2*5-12,19-20H,3-4H2,1-2H3;4*1-11H;;/q;;4*-1;2*+4/p-4/b2*18-17-;;;;;;.
What are the key properties of tetrakis(1,3-diphenylpropane-1,3-dione);4-[(Z)-4-(4-oxidophenyl)hex-3-en-3-yl]phenolate;4-[(E)-4-(4-oxidophenyl)hex-3-en-3-yl]phenolate;bis(titanium(4+))?
tetrakis(1,3-diphenylpropane-1,3-dione);4-[(Z)-4-(4-oxidophenyl)hex-3-en-3-yl]phenolate;4-[(E)-4-(4-oxidophenyl)hex-3-en-3-yl]phenolate;bis(titanium(4+)) has a molecular weight of 1521.42 g/mol, XLogP of 18.95, 24 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(1,3-diphenylpropane-1,3-dione);4-[(Z)-4-(4-oxidophenyl)hex-3-en-3-yl]phenolate;4-[(E)-4-(4-oxidophenyl)hex-3-en-3-yl]phenolate;bis(titanium(4+)) is sourced from PubChem (CID 54600725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).