(Z)-4-(4-methylphenyl)-1-[1-[2-[(Z)-4-(4-methylphenyl)-4-oxido-2-oxobut-3-enyl]naphthalen-1-yl]naphthalen-2-yl]-4-oxobut-2-en-2-olate;bis(propan-2-olate);titanium(4+)

C48H46O6Ti — CID 139162411

IUPAC(Z)-4-(4-methylphenyl)-1-[1-[2-[(Z)-4-(4-methylphenyl)-4-oxido-2-oxobut-3-enyl]naphthalen-1-yl]naphthalen-2-yl]-4-oxobut-2-en-2-olate;bis(propan-2-olate);titanium(4+)
SMILESCC(C)[O-].CC(C)[O-].Cc1ccc(C(=O)/C=C(\[O-])Cc2ccc3ccccc3c2-c2c(CC(=O)/C=C(\[O-])c3ccc(C)cc3)ccc3ccccc23)cc1.[Ti+4]
InChIInChI=1S/C42H34O4.2C3H7O.Ti/c1-27-11-15-31(16-12-27)39(45)25-35(43)23-33-21-19-29-7-3-5-9-37(29)41(33)42-34(22-20-30-8-4-6-10-38(30)42)24-36(44)26-40(46)32-17-13-28(2)14-18-32;2*1-3(2)4;/h3-22,25-26,43,46H,23-24H2,1-2H3;2*3H,1-2H3;/q;2*-1;+4/p-2/b35-25-,40-26-;;;
InChIKeyCTAGGIVFVDIATF-GBJLYNADSA-L
MW766.76 g/mol
LogP6.97
Rot. Bonds9

About (Z)-4-(4-methylphenyl)-1-[1-[2-[(Z)-4-(4-methylphenyl)-4-oxido-2-oxobut-3-enyl]naphthalen-1-yl]naphthalen-2-yl]-4-oxobut-2-en-2-olate;bis(propan-2-olate);titanium(4+)

(Z)-4-(4-methylphenyl)-1-[1-[2-[(Z)-4-(4-methylphenyl)-4-oxido-2-oxobut-3-enyl]naphthalen-1-yl]naphthalen-2-yl]-4-oxobut-2-en-2-olate;bis(propan-2-olate);titanium(4+) (PubChem CID 139162411) has the molecular formula C48H46O6Ti and a molecular weight of 766.76 g/mol. Its IUPAC name is (Z)-4-(4-methylphenyl)-1-[1-[2-[(Z)-4-(4-methylphenyl)-4-oxido-2-oxobut-3-enyl]naphthalen-1-yl]naphthalen-2-yl]-4-oxobut-2-en-2-olate;bis(propan-2-olate);titanium(4+).

Molecular Properties

Compound Name(Z)-4-(4-methylphenyl)-1-[1-[2-[(Z)-4-(4-methylphenyl)-4-oxido-2-oxobut-3-enyl]naphthalen-1-yl]naphthalen-2-yl]-4-oxobut-2-en-2-olate;bis(propan-2-olate);titanium(4+)
PubChem CID139162411
Molecular FormulaC48H46O6Ti
Molecular Weight766.76 g/mol
Exact Mass766.28
IUPAC Name(Z)-4-(4-methylphenyl)-1-[1-[2-[(Z)-4-(4-methylphenyl)-4-oxido-2-oxobut-3-enyl]naphthalen-1-yl]naphthalen-2-yl]-4-oxobut-2-en-2-olate;bis(propan-2-olate);titanium(4+)
SMILESCC(C)[O-].CC(C)[O-].Cc1ccc(C(=O)/C=C(\[O-])Cc2ccc3ccccc3c2-c2c(CC(=O)/C=C(\[O-])c3ccc(C)cc3)ccc3ccccc23)cc1.[Ti+4]
InChIInChI=1S/C42H34O4.2C3H7O.Ti/c1-27-11-15-31(16-12-27)39(45)25-35(43)23-33-21-19-29-7-3-5-9-37(29)41(33)42-34(22-20-30-8-4-6-10-38(30)42)24-36(44)26-40(46)32-17-13-28(2)14-18-32;2*1-3(2)4;/h3-22,25-26,43,46H,23-24H2,1-2H3;2*3H,1-2H3;/q;2*-1;+4/p-2/b35-25-,40-26-;;;
InChIKeyCTAGGIVFVDIATF-GBJLYNADSA-L
XLogP6.97
TPSA126.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.76
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-4-(4-methylphenyl)-1-[1-[2-[(Z)-4-(4-methylphenyl)-4-oxido-2-oxobut-3-enyl]naphthalen-1-yl]naphthalen-2-yl]-4-oxobut-2-en-2-olate;bis(propan-2-olate);titanium(4+) with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-(4-methylphenyl)-1-[1-[2-[(Z)-4-(4-methylphenyl)-4-oxido-2-oxobut-3-enyl]naphthalen-1-yl]naphthalen-2-yl]-4-oxobut-2-en-2-olate;bis(propan-2-olate);titanium(4+)?
The IUPAC name of (Z)-4-(4-methylphenyl)-1-[1-[2-[(Z)-4-(4-methylphenyl)-4-oxido-2-oxobut-3-enyl]naphthalen-1-yl]naphthalen-2-yl]-4-oxobut-2-en-2-olate;bis(propan-2-olate);titanium(4+) (CID 139162411) is (Z)-4-(4-methylphenyl)-1-[1-[2-[(Z)-4-(4-methylphenyl)-4-oxido-2-oxobut-3-enyl]naphthalen-1-yl]naphthalen-2-yl]-4-oxobut-2-en-2-olate;bis(propan-2-olate);titanium(4+).
What is the SMILES notation for (Z)-4-(4-methylphenyl)-1-[1-[2-[(Z)-4-(4-methylphenyl)-4-oxido-2-oxobut-3-enyl]naphthalen-1-yl]naphthalen-2-yl]-4-oxobut-2-en-2-olate;bis(propan-2-olate);titanium(4+)?
The canonical SMILES for (Z)-4-(4-methylphenyl)-1-[1-[2-[(Z)-4-(4-methylphenyl)-4-oxido-2-oxobut-3-enyl]naphthalen-1-yl]naphthalen-2-yl]-4-oxobut-2-en-2-olate;bis(propan-2-olate);titanium(4+) is CC(C)[O-].CC(C)[O-].Cc1ccc(C(=O)/C=C(\[O-])Cc2ccc3ccccc3c2-c2c(CC(=O)/C=C(\[O-])c3ccc(C)cc3)ccc3ccccc23)cc1.[Ti+4].
What is the InChIKey of (Z)-4-(4-methylphenyl)-1-[1-[2-[(Z)-4-(4-methylphenyl)-4-oxido-2-oxobut-3-enyl]naphthalen-1-yl]naphthalen-2-yl]-4-oxobut-2-en-2-olate;bis(propan-2-olate);titanium(4+)?
The InChIKey is CTAGGIVFVDIATF-GBJLYNADSA-L. The full InChI is InChI=1S/C42H34O4.2C3H7O.Ti/c1-27-11-15-31(16-12-27)39(45)25-35(43)23-33-21-19-29-7-3-5-9-37(29)41(33)42-34(22-20-30-8-4-6-10-38(30)42)24-36(44)26-40(46)32-17-13-28(2)14-18-32;2*1-3(2)4;/h3-22,25-26,43,46H,23-24H2,1-2H3;2*3H,1-2H3;/q;2*-1;+4/p-2/b35-25-,40-26-;;;.
What are the key properties of (Z)-4-(4-methylphenyl)-1-[1-[2-[(Z)-4-(4-methylphenyl)-4-oxido-2-oxobut-3-enyl]naphthalen-1-yl]naphthalen-2-yl]-4-oxobut-2-en-2-olate;bis(propan-2-olate);titanium(4+)?
(Z)-4-(4-methylphenyl)-1-[1-[2-[(Z)-4-(4-methylphenyl)-4-oxido-2-oxobut-3-enyl]naphthalen-1-yl]naphthalen-2-yl]-4-oxobut-2-en-2-olate;bis(propan-2-olate);titanium(4+) has a molecular weight of 766.76 g/mol, XLogP of 6.97, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(4-methylphenyl)-1-[1-[2-[(Z)-4-(4-methylphenyl)-4-oxido-2-oxobut-3-enyl]naphthalen-1-yl]naphthalen-2-yl]-4-oxobut-2-en-2-olate;bis(propan-2-olate);titanium(4+) is sourced from PubChem (CID 139162411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).