bis(cyclopentane);(4-methylphenyl)methylideneazanide;titanium(4+);isocyanate

C19H28N2OTi+2 — CID 23229450

IUPACbis(cyclopentane);(4-methylphenyl)methylideneazanide;titanium(4+);isocyanate
SMILESC1CCCC1.C1CCCC1.Cc1ccc(C=[N-])cc1.[N-]=C=O.[Ti+4]
InChIInChI=1S/C8H8N.2C5H10.CNO.Ti/c1-7-2-4-8(6-9)5-3-7;2*1-2-4-5-3-1;2-1-3;/h2-6H,1H3;2*1-5H2;;/q-1;;;-1;+4
InChIKeyABKYSVDISKUDAR-UHFFFAOYSA-N
MW348.31 g/mol
LogP5.77
Rot. Bonds1

About bis(cyclopentane);(4-methylphenyl)methylideneazanide;titanium(4+);isocyanate

bis(cyclopentane);(4-methylphenyl)methylideneazanide;titanium(4+);isocyanate (PubChem CID 23229450) has the molecular formula C19H28N2OTi+2 and a molecular weight of 348.31 g/mol. Its IUPAC name is bis(cyclopentane);(4-methylphenyl)methylideneazanide;titanium(4+);isocyanate.

Molecular Properties

Compound Namebis(cyclopentane);(4-methylphenyl)methylideneazanide;titanium(4+);isocyanate
PubChem CID23229450
Molecular FormulaC19H28N2OTi+2
Molecular Weight348.31 g/mol
Exact Mass348.17
IUPAC Namebis(cyclopentane);(4-methylphenyl)methylideneazanide;titanium(4+);isocyanate
SMILESC1CCCC1.C1CCCC1.Cc1ccc(C=[N-])cc1.[N-]=C=O.[Ti+4]
InChIInChI=1S/C8H8N.2C5H10.CNO.Ti/c1-7-2-4-8(6-9)5-3-7;2*1-2-4-5-3-1;2-1-3;/h2-6H,1H3;2*1-5H2;;/q-1;;;-1;+4
InChIKeyABKYSVDISKUDAR-UHFFFAOYSA-N
XLogP5.77
TPSA61.67 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.31
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

2-(4-methylphenyl)ethenone
CID 12787657
1,4-bis[3-(4-methylphenyl)propa-1,2-dienyl]benzene
CID 10592855
ethane;1-methyl-4-[2-(4-methylphenyl)ethenyl]benzene
CID 91206086
ethane;1-methyl-4-[2-(4-methylphenyl)ethenyl]benzene
CID 90770914
sodium;hydride;4-methylbenzaldehyde
CID 173013137
bis(1-ethenyl-4-methylbenzene);formaldehyde
CID 144930982
azane;cyclobutane;dihydroxy(oxo)phosphanium;1,4-xylene
CID 67894113
(6E)-2,6-bis[(4-methylphenyl)methylidene]cyclohexan-1-one
CID 6991055
(4-methylphenyl)methylidenezirconium(2+)
CID 87122877
CID 23228407
CID 23228407
1-(2,2-dicyclohexylethenyl)-4-methylbenzene
CID 175049807
ethane;methanol;1,4-xylene
CID 171074418

Frequently Asked Questions

What is the IUPAC name of bis(cyclopentane);(4-methylphenyl)methylideneazanide;titanium(4+);isocyanate?
The IUPAC name of bis(cyclopentane);(4-methylphenyl)methylideneazanide;titanium(4+);isocyanate (CID 23229450) is bis(cyclopentane);(4-methylphenyl)methylideneazanide;titanium(4+);isocyanate.
What is the SMILES notation for bis(cyclopentane);(4-methylphenyl)methylideneazanide;titanium(4+);isocyanate?
The canonical SMILES for bis(cyclopentane);(4-methylphenyl)methylideneazanide;titanium(4+);isocyanate is C1CCCC1.C1CCCC1.Cc1ccc(C=[N-])cc1.[N-]=C=O.[Ti+4].
What is the InChIKey of bis(cyclopentane);(4-methylphenyl)methylideneazanide;titanium(4+);isocyanate?
The InChIKey is ABKYSVDISKUDAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N.2C5H10.CNO.Ti/c1-7-2-4-8(6-9)5-3-7;2*1-2-4-5-3-1;2-1-3;/h2-6H,1H3;2*1-5H2;;/q-1;;;-1;+4.
What are the key properties of bis(cyclopentane);(4-methylphenyl)methylideneazanide;titanium(4+);isocyanate?
bis(cyclopentane);(4-methylphenyl)methylideneazanide;titanium(4+);isocyanate has a molecular weight of 348.31 g/mol, XLogP of 5.77, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bis(cyclopentane);(4-methylphenyl)methylideneazanide;titanium(4+);isocyanate is sourced from PubChem (CID 23229450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).