bis(4-(1-adamantyl)phenolate);bis(pyridin-2-ylmethanolate);titanium(4+)

C44H50N2O4Ti — CID 139063996

IUPACbis(4-(1-adamantyl)phenolate);bis(pyridin-2-ylmethanolate);titanium(4+)
SMILES[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]c1ccc(C23CC4CC(CC(C4)C2)C3)cc1.[O-]c1ccc(C23CC4CC(CC(C4)C2)C3)cc1.[Ti+4]
InChIInChI=1S/2C16H20O.2C6H6NO.Ti/c2*17-15-3-1-14(2-4-15)16-8-11-5-12(9-16)7-13(6-11)10-16;2*8-5-6-3-1-2-4-7-6;/h2*1-4,11-13,17H,5-10H2;2*1-4H,5H2;/q;;2*-1;+4/p-2
InChIKeyUSOGTVAAYKXNFU-UHFFFAOYSA-L
MW718.76 g/mol
LogP6.34
Rot. Bonds4

About bis(4-(1-adamantyl)phenolate);bis(pyridin-2-ylmethanolate);titanium(4+)

bis(4-(1-adamantyl)phenolate);bis(pyridin-2-ylmethanolate);titanium(4+) (PubChem CID 139063996) has the molecular formula C44H50N2O4Ti and a molecular weight of 718.76 g/mol. Its IUPAC name is bis(4-(1-adamantyl)phenolate);bis(pyridin-2-ylmethanolate);titanium(4+).

Molecular Properties

Compound Namebis(4-(1-adamantyl)phenolate);bis(pyridin-2-ylmethanolate);titanium(4+)
PubChem CID139063996
Molecular FormulaC44H50N2O4Ti
Molecular Weight718.76 g/mol
Exact Mass718.33
IUPAC Namebis(4-(1-adamantyl)phenolate);bis(pyridin-2-ylmethanolate);titanium(4+)
SMILES[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]c1ccc(C23CC4CC(CC(C4)C2)C3)cc1.[O-]c1ccc(C23CC4CC(CC(C4)C2)C3)cc1.[Ti+4]
InChIInChI=1S/2C16H20O.2C6H6NO.Ti/c2*17-15-3-1-14(2-4-15)16-8-11-5-12(9-16)7-13(6-11)10-16;2*8-5-6-3-1-2-4-7-6;/h2*1-4,11-13,17H,5-10H2;2*1-4H,5H2;/q;;2*-1;+4/p-2
InChIKeyUSOGTVAAYKXNFU-UHFFFAOYSA-L
XLogP6.34
TPSA118.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.76
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Benzene;4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;2,4-ditert-butyl-6-[2,6-di(propan-2-yl)phenyl]azanidylphenolate;nickel(2+)
CID 139047678
2,2'-Bipyridyl-1,1,1-tris(4-hydroxyphenyl)ethane (1/2)
CID 139058543
Bis{mu-1-[(2-oxidophenyl)iminomethyl]-2-naphtholato}bis[pyridinecopper(II)]
CID 139078158
(7) Ti(OPy)2(DPE)2
CID 139128837
(10) Ti(OPy)2(oPP)2
CID 139128838
Bis(2-tert-butylphenolate);bis(pyridin-2-ylmethanolate);titanium(4+)
CID 139128839
(12) Ti(OPy)2(DMP)2
CID 139128840
(13) Ti(OPy)2(DIP)2
CID 139128841
2,4-Ditert-butyl-6-phenylazanidylphenolate;palladium(2+);2-pyridin-2-ylpyridine
CID 139133128
2,4-Ditert-butyl-6-phenylazanidylphenolate;platinum(2+);2-pyridin-2-ylpyridine
CID 139133130
4-Tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;oxolane;platinum(2+);diphenoxide
CID 139135668
4-[3-(4-Hydroxyphenyl)-1-adamantyl]phenol;4-pyridin-4-ylpyridine
CID 139146373

Frequently Asked Questions

What is the IUPAC name of bis(4-(1-adamantyl)phenolate);bis(pyridin-2-ylmethanolate);titanium(4+)?
The IUPAC name of bis(4-(1-adamantyl)phenolate);bis(pyridin-2-ylmethanolate);titanium(4+) (CID 139063996) is bis(4-(1-adamantyl)phenolate);bis(pyridin-2-ylmethanolate);titanium(4+).
What is the SMILES notation for bis(4-(1-adamantyl)phenolate);bis(pyridin-2-ylmethanolate);titanium(4+)?
The canonical SMILES for bis(4-(1-adamantyl)phenolate);bis(pyridin-2-ylmethanolate);titanium(4+) is [O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]c1ccc(C23CC4CC(CC(C4)C2)C3)cc1.[O-]c1ccc(C23CC4CC(CC(C4)C2)C3)cc1.[Ti+4].
What is the InChIKey of bis(4-(1-adamantyl)phenolate);bis(pyridin-2-ylmethanolate);titanium(4+)?
The InChIKey is USOGTVAAYKXNFU-UHFFFAOYSA-L. The full InChI is InChI=1S/2C16H20O.2C6H6NO.Ti/c2*17-15-3-1-14(2-4-15)16-8-11-5-12(9-16)7-13(6-11)10-16;2*8-5-6-3-1-2-4-7-6;/h2*1-4,11-13,17H,5-10H2;2*1-4H,5H2;/q;;2*-1;+4/p-2.
What are the key properties of bis(4-(1-adamantyl)phenolate);bis(pyridin-2-ylmethanolate);titanium(4+)?
bis(4-(1-adamantyl)phenolate);bis(pyridin-2-ylmethanolate);titanium(4+) has a molecular weight of 718.76 g/mol, XLogP of 6.34, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-(1-adamantyl)phenolate);bis(pyridin-2-ylmethanolate);titanium(4+) is sourced from PubChem (CID 139063996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).