carbanide;cyclopenta-1,3-diene;methanol;3-methylquinolin-4-ol;titanium

C22H37NO3Ti-6 — CID 175107123

IUPACcarbanide;cyclopenta-1,3-diene;methanol;3-methylquinolin-4-ol;titanium
SMILESCO.CO.Cc1cnc2ccccc2c1O.[C-]1=CC=CC1.[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[Ti]
InChIInChI=1S/C10H9NO.C5H5.2CH4O.5CH3.Ti/c1-7-6-11-9-5-3-2-4-8(9)10(7)12;1-2-4-5-3-1;2*1-2;;;;;;/h2-6H,1H3,(H,11,12);1-3H,4H2;2*2H,1H3;5*1H3;/q;-1;;;5*-1;
InChIKeyFYSAJRNBARVENE-UHFFFAOYSA-N
MW411.41 g/mol
LogP5.02
Rot. Bonds

About carbanide;cyclopenta-1,3-diene;methanol;3-methylquinolin-4-ol;titanium

carbanide;cyclopenta-1,3-diene;methanol;3-methylquinolin-4-ol;titanium (PubChem CID 175107123) has the molecular formula C22H37NO3Ti-6 and a molecular weight of 411.41 g/mol. Its IUPAC name is carbanide;cyclopenta-1,3-diene;methanol;3-methylquinolin-4-ol;titanium.

Molecular Properties

Compound Namecarbanide;cyclopenta-1,3-diene;methanol;3-methylquinolin-4-ol;titanium
PubChem CID175107123
Molecular FormulaC22H37NO3Ti-6
Molecular Weight411.41 g/mol
Exact Mass411.23
IUPAC Namecarbanide;cyclopenta-1,3-diene;methanol;3-methylquinolin-4-ol;titanium
SMILESCO.CO.Cc1cnc2ccccc2c1O.[C-]1=CC=CC1.[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[Ti]
InChIInChI=1S/C10H9NO.C5H5.2CH4O.5CH3.Ti/c1-7-6-11-9-5-3-2-4-8(9)10(7)12;1-2-4-5-3-1;2*1-2;;;;;;/h2-6H,1H3,(H,11,12);1-3H,4H2;2*2H,1H3;5*1H3;/q;-1;;;5*-1;
InChIKeyFYSAJRNBARVENE-UHFFFAOYSA-N
XLogP5.02
TPSA73.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.41
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 87936014
CID 87936014
bis(cyclopenta-1,3-diene);iron(2+);methanol
CID 175123773
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CID 21188889
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CID 87337244
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CID 174807203
carbanide;cyclopenta-1,3-diene;tris(2-methylpropan-2-ol);titanium
CID 173208512
carbanide;cyclopenta-1,3-diene;N,N-dimethylmethanamine;titanium
CID 174253394
bis(cyclopenta-1,3-diene);bis(3-methylthiophen-2-ol);zirconium(2+)
CID 87844517
benzene;cyclopenta-1,3-diene;titanium;dihydrochloride
CID 174656990
bis(1,1'-biphenyl);cyclopenta-1,3-diene;iron
CID 173207547

Frequently Asked Questions

What is the IUPAC name of carbanide;cyclopenta-1,3-diene;methanol;3-methylquinolin-4-ol;titanium?
The IUPAC name of carbanide;cyclopenta-1,3-diene;methanol;3-methylquinolin-4-ol;titanium (CID 175107123) is carbanide;cyclopenta-1,3-diene;methanol;3-methylquinolin-4-ol;titanium.
What is the SMILES notation for carbanide;cyclopenta-1,3-diene;methanol;3-methylquinolin-4-ol;titanium?
The canonical SMILES for carbanide;cyclopenta-1,3-diene;methanol;3-methylquinolin-4-ol;titanium is CO.CO.Cc1cnc2ccccc2c1O.[C-]1=CC=CC1.[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[Ti].
What is the InChIKey of carbanide;cyclopenta-1,3-diene;methanol;3-methylquinolin-4-ol;titanium?
The InChIKey is FYSAJRNBARVENE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO.C5H5.2CH4O.5CH3.Ti/c1-7-6-11-9-5-3-2-4-8(9)10(7)12;1-2-4-5-3-1;2*1-2;;;;;;/h2-6H,1H3,(H,11,12);1-3H,4H2;2*2H,1H3;5*1H3;/q;-1;;;5*-1;.
What are the key properties of carbanide;cyclopenta-1,3-diene;methanol;3-methylquinolin-4-ol;titanium?
carbanide;cyclopenta-1,3-diene;methanol;3-methylquinolin-4-ol;titanium has a molecular weight of 411.41 g/mol, XLogP of 5.02, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;cyclopenta-1,3-diene;methanol;3-methylquinolin-4-ol;titanium is sourced from PubChem (CID 175107123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).