4-tert-butyl-2-[9-(5-tert-butyl-2-hydroxy-3-pyridin-2-ylphenyl)-1,10-phenanthrolin-2-yl]-6-pyridin-2-ylphenol;cobalt

C42H38Co2N4O2 — CID 145474677

IUPAC4-tert-butyl-2-[9-(5-tert-butyl-2-hydroxy-3-pyridin-2-ylphenyl)-1,10-phenanthrolin-2-yl]-6-pyridin-2-ylphenol;cobalt
SMILESCC(C)(C)c1cc(-c2ccccn2)c(O)c(-c2ccc3ccc4ccc(-c5cc(C(C)(C)C)cc(-c6ccccn6)c5O)nc4c3n2)c1.[Co].[Co]
InChIInChI=1S/C42H38N4O2.2Co/c1-41(2,3)27-21-29(33-11-7-9-19-43-33)39(47)31(23-27)35-17-15-25-13-14-26-16-18-36(46-38(26)37(25)45-35)32-24-28(42(4,5)6)22-30(40(32)48)34-12-8-10-20-44-34;;/h7-24,47-48H,1-6H3;;
InChIKeyNSCQNTUOHHOQLS-UHFFFAOYSA-N
MW748.66 g/mol
LogP10.24
Rot. Bonds4

About 4-tert-butyl-2-[9-(5-tert-butyl-2-hydroxy-3-pyridin-2-ylphenyl)-1,10-phenanthrolin-2-yl]-6-pyridin-2-ylphenol;cobalt

4-tert-butyl-2-[9-(5-tert-butyl-2-hydroxy-3-pyridin-2-ylphenyl)-1,10-phenanthrolin-2-yl]-6-pyridin-2-ylphenol;cobalt (PubChem CID 145474677) has the molecular formula C42H38Co2N4O2 and a molecular weight of 748.66 g/mol. Its IUPAC name is 4-tert-butyl-2-[9-(5-tert-butyl-2-hydroxy-3-pyridin-2-ylphenyl)-1,10-phenanthrolin-2-yl]-6-pyridin-2-ylphenol;cobalt.

Molecular Properties

Compound Name4-tert-butyl-2-[9-(5-tert-butyl-2-hydroxy-3-pyridin-2-ylphenyl)-1,10-phenanthrolin-2-yl]-6-pyridin-2-ylphenol;cobalt
PubChem CID145474677
Molecular FormulaC42H38Co2N4O2
Molecular Weight748.66 g/mol
Exact Mass748.17
IUPAC Name4-tert-butyl-2-[9-(5-tert-butyl-2-hydroxy-3-pyridin-2-ylphenyl)-1,10-phenanthrolin-2-yl]-6-pyridin-2-ylphenol;cobalt
SMILESCC(C)(C)c1cc(-c2ccccn2)c(O)c(-c2ccc3ccc4ccc(-c5cc(C(C)(C)C)cc(-c6ccccn6)c5O)nc4c3n2)c1.[Co].[Co]
InChIInChI=1S/C42H38N4O2.2Co/c1-41(2,3)27-21-29(33-11-7-9-19-43-33)39(47)31(23-27)35-17-15-25-13-14-26-16-18-36(46-38(26)37(25)45-35)32-24-28(42(4,5)6)22-30(40(32)48)34-12-8-10-20-44-34;;/h7-24,47-48H,1-6H3;;
InChIKeyNSCQNTUOHHOQLS-UHFFFAOYSA-N
XLogP10.24
TPSA92.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.66
LogP ≤ 510.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[9-(5-tert-butyl-2-hydroxy-3-pyridin-2-ylphenyl)-1,10-phenanthrolin-2-yl]-6-pyridin-2-ylphenol;cobalt?
The IUPAC name of 4-tert-butyl-2-[9-(5-tert-butyl-2-hydroxy-3-pyridin-2-ylphenyl)-1,10-phenanthrolin-2-yl]-6-pyridin-2-ylphenol;cobalt (CID 145474677) is 4-tert-butyl-2-[9-(5-tert-butyl-2-hydroxy-3-pyridin-2-ylphenyl)-1,10-phenanthrolin-2-yl]-6-pyridin-2-ylphenol;cobalt.
What is the SMILES notation for 4-tert-butyl-2-[9-(5-tert-butyl-2-hydroxy-3-pyridin-2-ylphenyl)-1,10-phenanthrolin-2-yl]-6-pyridin-2-ylphenol;cobalt?
The canonical SMILES for 4-tert-butyl-2-[9-(5-tert-butyl-2-hydroxy-3-pyridin-2-ylphenyl)-1,10-phenanthrolin-2-yl]-6-pyridin-2-ylphenol;cobalt is CC(C)(C)c1cc(-c2ccccn2)c(O)c(-c2ccc3ccc4ccc(-c5cc(C(C)(C)C)cc(-c6ccccn6)c5O)nc4c3n2)c1.[Co].[Co].
What is the InChIKey of 4-tert-butyl-2-[9-(5-tert-butyl-2-hydroxy-3-pyridin-2-ylphenyl)-1,10-phenanthrolin-2-yl]-6-pyridin-2-ylphenol;cobalt?
The InChIKey is NSCQNTUOHHOQLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H38N4O2.2Co/c1-41(2,3)27-21-29(33-11-7-9-19-43-33)39(47)31(23-27)35-17-15-25-13-14-26-16-18-36(46-38(26)37(25)45-35)32-24-28(42(4,5)6)22-30(40(32)48)34-12-8-10-20-44-34;;/h7-24,47-48H,1-6H3;;.
What are the key properties of 4-tert-butyl-2-[9-(5-tert-butyl-2-hydroxy-3-pyridin-2-ylphenyl)-1,10-phenanthrolin-2-yl]-6-pyridin-2-ylphenol;cobalt?
4-tert-butyl-2-[9-(5-tert-butyl-2-hydroxy-3-pyridin-2-ylphenyl)-1,10-phenanthrolin-2-yl]-6-pyridin-2-ylphenol;cobalt has a molecular weight of 748.66 g/mol, XLogP of 10.24, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[9-(5-tert-butyl-2-hydroxy-3-pyridin-2-ylphenyl)-1,10-phenanthrolin-2-yl]-6-pyridin-2-ylphenol;cobalt is sourced from PubChem (CID 145474677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).