2,4-dimethylpenta-1,3-diene;methanolate;tris(4-phenylbuta-1,3-dienylbenzene);titanium(4+)

C58H62O3Ti — CID 173316539

IUPAC2,4-dimethylpenta-1,3-diene;methanolate;tris(4-phenylbuta-1,3-dienylbenzene);titanium(4+)
SMILESC(C=Cc1ccccc1)=Cc1ccccc1.C(C=Cc1ccccc1)=Cc1ccccc1.C(C=Cc1ccccc1)=Cc1ccccc1.C[O-].C[O-].C[O-].[H]/[C-]=C(/C)C=C(C)C.[Ti+4]
InChIInChI=1S/3C16H14.C7H11.3CH3O.Ti/c3*1-3-9-15(10-4-1)13-7-8-14-16-11-5-2-6-12-16;1-6(2)5-7(3)4;3*1-2;/h3*1-14H;1,5H,2-4H3;3*1H3;/q;;;4*-1;+4
InChIKeyFYUURYGUFRGFSW-UHFFFAOYSA-N
MW855.00 g/mol
LogP12.50
Rot. Bonds10

About 2,4-dimethylpenta-1,3-diene;methanolate;tris(4-phenylbuta-1,3-dienylbenzene);titanium(4+)

2,4-dimethylpenta-1,3-diene;methanolate;tris(4-phenylbuta-1,3-dienylbenzene);titanium(4+) (PubChem CID 173316539) has the molecular formula C58H62O3Ti and a molecular weight of 855.00 g/mol. Its IUPAC name is 2,4-dimethylpenta-1,3-diene;methanolate;tris(4-phenylbuta-1,3-dienylbenzene);titanium(4+).

Molecular Properties

Compound Name2,4-dimethylpenta-1,3-diene;methanolate;tris(4-phenylbuta-1,3-dienylbenzene);titanium(4+)
PubChem CID173316539
Molecular FormulaC58H62O3Ti
Molecular Weight855.00 g/mol
Exact Mass854.42
IUPAC Name2,4-dimethylpenta-1,3-diene;methanolate;tris(4-phenylbuta-1,3-dienylbenzene);titanium(4+)
SMILESC(C=Cc1ccccc1)=Cc1ccccc1.C(C=Cc1ccccc1)=Cc1ccccc1.C(C=Cc1ccccc1)=Cc1ccccc1.C[O-].C[O-].C[O-].[H]/[C-]=C(/C)C=C(C)C.[Ti+4]
InChIInChI=1S/3C16H14.C7H11.3CH3O.Ti/c3*1-3-9-15(10-4-1)13-7-8-14-16-11-5-2-6-12-16;1-6(2)5-7(3)4;3*1-2;/h3*1-14H;1,5H,2-4H3;3*1H3;/q;;;4*-1;+4
InChIKeyFYUURYGUFRGFSW-UHFFFAOYSA-N
XLogP12.50
TPSA69.18 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.00
LogP ≤ 512.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

4-phenylbuta-1,3-dienylbenzene
CID 162273071
[(1Z,3Z)-4-phenylbuta-1,3-dienyl]benzene
CID 139179602
4-methylpenta-1,3-dienylbenzene
CID 3614395
[(1Z,3E,5Z,7E)-8-phenylocta-1,3,5,7-tetraenyl]benzene
CID 124922219
CID 11087023
CID 11087023
5-methyl-1-phenylhexa-1,4-dien-3-one
CID 73164511
azane;1,1'-biphenyl;[(1E,3E)-4-phenylbuta-1,3-dienyl]benzene
CID 88641143
acetic acid;stilbene
CID 172803728
3-methyl-10-phenyldeca-3,5,7,9-tetraen-2-one
CID 71404219
(3-methyl-6-phenylhexa-1,3,5-trienyl)benzene
CID 618811
4-(5-phenylpenta-2,4-dien-2-yl)phenol
CID 87425286
[(1E,3Z)-4-bromobuta-1,3-dienyl]benzene
CID 11708291

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethylpenta-1,3-diene;methanolate;tris(4-phenylbuta-1,3-dienylbenzene);titanium(4+)?
The IUPAC name of 2,4-dimethylpenta-1,3-diene;methanolate;tris(4-phenylbuta-1,3-dienylbenzene);titanium(4+) (CID 173316539) is 2,4-dimethylpenta-1,3-diene;methanolate;tris(4-phenylbuta-1,3-dienylbenzene);titanium(4+).
What is the SMILES notation for 2,4-dimethylpenta-1,3-diene;methanolate;tris(4-phenylbuta-1,3-dienylbenzene);titanium(4+)?
The canonical SMILES for 2,4-dimethylpenta-1,3-diene;methanolate;tris(4-phenylbuta-1,3-dienylbenzene);titanium(4+) is C(C=Cc1ccccc1)=Cc1ccccc1.C(C=Cc1ccccc1)=Cc1ccccc1.C(C=Cc1ccccc1)=Cc1ccccc1.C[O-].C[O-].C[O-].[H]/[C-]=C(/C)C=C(C)C.[Ti+4].
What is the InChIKey of 2,4-dimethylpenta-1,3-diene;methanolate;tris(4-phenylbuta-1,3-dienylbenzene);titanium(4+)?
The InChIKey is FYUURYGUFRGFSW-UHFFFAOYSA-N. The full InChI is InChI=1S/3C16H14.C7H11.3CH3O.Ti/c3*1-3-9-15(10-4-1)13-7-8-14-16-11-5-2-6-12-16;1-6(2)5-7(3)4;3*1-2;/h3*1-14H;1,5H,2-4H3;3*1H3;/q;;;4*-1;+4.
What are the key properties of 2,4-dimethylpenta-1,3-diene;methanolate;tris(4-phenylbuta-1,3-dienylbenzene);titanium(4+)?
2,4-dimethylpenta-1,3-diene;methanolate;tris(4-phenylbuta-1,3-dienylbenzene);titanium(4+) has a molecular weight of 855.00 g/mol, XLogP of 12.50, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethylpenta-1,3-diene;methanolate;tris(4-phenylbuta-1,3-dienylbenzene);titanium(4+) is sourced from PubChem (CID 173316539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).