cyclododecanecarbonylazanide;4-diphenylsilyl-2,3-dihydroxy-4-oxobutanal;2-methylcyclopenta-1,3-diene;titanium(2+)

C35H47NO5SiTi — CID 173208682

IUPACcyclododecanecarbonylazanide;4-diphenylsilyl-2,3-dihydroxy-4-oxobutanal;2-methylcyclopenta-1,3-diene;titanium(2+)
SMILESCC1=[C-]CC=C1.O=CC(O)C(O)C(=O)[SiH](c1ccccc1)c1ccccc1.[NH-]C(=O)C1CCCCCCCCCCC1.[Ti+2]
InChIInChI=1S/C16H16O4Si.C13H25NO.C6H7.Ti/c17-11-14(18)15(19)16(20)21(12-7-3-1-4-8-12)13-9-5-2-6-10-13;14-13(15)12-10-8-6-4-2-1-3-5-7-9-11-12;1-6-4-2-3-5-6;/h1-11,14-15,18-19,21H;12H,1-11H2,(H2,14,15);2,4H,3H2,1H3;/q;;-1;+2/p-1
InChIKeyVPESBEMWQHAFTF-UHFFFAOYSA-M
MW637.72 g/mol
LogP5.24
Rot. Bonds7

About cyclododecanecarbonylazanide;4-diphenylsilyl-2,3-dihydroxy-4-oxobutanal;2-methylcyclopenta-1,3-diene;titanium(2+)

cyclododecanecarbonylazanide;4-diphenylsilyl-2,3-dihydroxy-4-oxobutanal;2-methylcyclopenta-1,3-diene;titanium(2+) (PubChem CID 173208682) has the molecular formula C35H47NO5SiTi and a molecular weight of 637.72 g/mol. Its IUPAC name is cyclododecanecarbonylazanide;4-diphenylsilyl-2,3-dihydroxy-4-oxobutanal;2-methylcyclopenta-1,3-diene;titanium(2+).

Molecular Properties

Compound Namecyclododecanecarbonylazanide;4-diphenylsilyl-2,3-dihydroxy-4-oxobutanal;2-methylcyclopenta-1,3-diene;titanium(2+)
PubChem CID173208682
Molecular FormulaC35H47NO5SiTi
Molecular Weight637.72 g/mol
Exact Mass637.27
IUPAC Namecyclododecanecarbonylazanide;4-diphenylsilyl-2,3-dihydroxy-4-oxobutanal;2-methylcyclopenta-1,3-diene;titanium(2+)
SMILESCC1=[C-]CC=C1.O=CC(O)C(O)C(=O)[SiH](c1ccccc1)c1ccccc1.[NH-]C(=O)C1CCCCCCCCCCC1.[Ti+2]
InChIInChI=1S/C16H16O4Si.C13H25NO.C6H7.Ti/c17-11-14(18)15(19)16(20)21(12-7-3-1-4-8-12)13-9-5-2-6-10-13;14-13(15)12-10-8-6-4-2-1-3-5-7-9-11-12;1-6-4-2-3-5-6;/h1-11,14-15,18-19,21H;12H,1-11H2,(H2,14,15);2,4H,3H2,1H3;/q;;-1;+2/p-1
InChIKeyVPESBEMWQHAFTF-UHFFFAOYSA-M
XLogP5.24
TPSA115.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.72
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclododecanecarbonylazanide;4-diphenylsilyl-2,3-dihydroxy-4-oxobutanal;2-methylcyclopenta-1,3-diene;titanium(2+)?
The IUPAC name of cyclododecanecarbonylazanide;4-diphenylsilyl-2,3-dihydroxy-4-oxobutanal;2-methylcyclopenta-1,3-diene;titanium(2+) (CID 173208682) is cyclododecanecarbonylazanide;4-diphenylsilyl-2,3-dihydroxy-4-oxobutanal;2-methylcyclopenta-1,3-diene;titanium(2+).
What is the SMILES notation for cyclododecanecarbonylazanide;4-diphenylsilyl-2,3-dihydroxy-4-oxobutanal;2-methylcyclopenta-1,3-diene;titanium(2+)?
The canonical SMILES for cyclododecanecarbonylazanide;4-diphenylsilyl-2,3-dihydroxy-4-oxobutanal;2-methylcyclopenta-1,3-diene;titanium(2+) is CC1=[C-]CC=C1.O=CC(O)C(O)C(=O)[SiH](c1ccccc1)c1ccccc1.[NH-]C(=O)C1CCCCCCCCCCC1.[Ti+2].
What is the InChIKey of cyclododecanecarbonylazanide;4-diphenylsilyl-2,3-dihydroxy-4-oxobutanal;2-methylcyclopenta-1,3-diene;titanium(2+)?
The InChIKey is VPESBEMWQHAFTF-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H16O4Si.C13H25NO.C6H7.Ti/c17-11-14(18)15(19)16(20)21(12-7-3-1-4-8-12)13-9-5-2-6-10-13;14-13(15)12-10-8-6-4-2-1-3-5-7-9-11-12;1-6-4-2-3-5-6;/h1-11,14-15,18-19,21H;12H,1-11H2,(H2,14,15);2,4H,3H2,1H3;/q;;-1;+2/p-1.
What are the key properties of cyclododecanecarbonylazanide;4-diphenylsilyl-2,3-dihydroxy-4-oxobutanal;2-methylcyclopenta-1,3-diene;titanium(2+)?
cyclododecanecarbonylazanide;4-diphenylsilyl-2,3-dihydroxy-4-oxobutanal;2-methylcyclopenta-1,3-diene;titanium(2+) has a molecular weight of 637.72 g/mol, XLogP of 5.24, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclododecanecarbonylazanide;4-diphenylsilyl-2,3-dihydroxy-4-oxobutanal;2-methylcyclopenta-1,3-diene;titanium(2+) is sourced from PubChem (CID 173208682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).