4-tert-butyl-2-[9-(5-tert-butyl-2-hydroxyphenyl)-10-methanidyl-1,10-phenanthrolin-10-ium-2-yl]phenol;carbanide;cobalt(2+)

C34H37CoN2O2+ — CID 145474672

IUPAC4-tert-butyl-2-[9-(5-tert-butyl-2-hydroxyphenyl)-10-methanidyl-1,10-phenanthrolin-10-ium-2-yl]phenol;carbanide;cobalt(2+)
SMILES[CH2-][n+]1c(-c2cc(C(C)(C)C)ccc2O)ccc2ccc3ccc(-c4cc(C(C)(C)C)ccc4O)nc3c21.[CH3-].[Co+2]
InChIInChI=1S/C33H34N2O2.CH3.Co/c1-32(2,3)22-12-16-28(36)24(18-22)26-14-10-20-8-9-21-11-15-27(35(7)31(21)30(20)34-26)25-19-23(33(4,5)6)13-17-29(25)37;;/h8-19,36-37H,7H2,1-6H3;1H3;/q;-1;+2
InChIKeyPTASWIVJKVHEMM-UHFFFAOYSA-N
MW564.62 g/mol
LogP8.10
Rot. Bonds2

About 4-tert-butyl-2-[9-(5-tert-butyl-2-hydroxyphenyl)-10-methanidyl-1,10-phenanthrolin-10-ium-2-yl]phenol;carbanide;cobalt(2+)

4-tert-butyl-2-[9-(5-tert-butyl-2-hydroxyphenyl)-10-methanidyl-1,10-phenanthrolin-10-ium-2-yl]phenol;carbanide;cobalt(2+) (PubChem CID 145474672) has the molecular formula C34H37CoN2O2+ and a molecular weight of 564.62 g/mol. Its IUPAC name is 4-tert-butyl-2-[9-(5-tert-butyl-2-hydroxyphenyl)-10-methanidyl-1,10-phenanthrolin-10-ium-2-yl]phenol;carbanide;cobalt(2+).

Molecular Properties

Compound Name4-tert-butyl-2-[9-(5-tert-butyl-2-hydroxyphenyl)-10-methanidyl-1,10-phenanthrolin-10-ium-2-yl]phenol;carbanide;cobalt(2+)
PubChem CID145474672
Molecular FormulaC34H37CoN2O2+
Molecular Weight564.62 g/mol
Exact Mass564.22
IUPAC Name4-tert-butyl-2-[9-(5-tert-butyl-2-hydroxyphenyl)-10-methanidyl-1,10-phenanthrolin-10-ium-2-yl]phenol;carbanide;cobalt(2+)
SMILES[CH2-][n+]1c(-c2cc(C(C)(C)C)ccc2O)ccc2ccc3ccc(-c4cc(C(C)(C)C)ccc4O)nc3c21.[CH3-].[Co+2]
InChIInChI=1S/C33H34N2O2.CH3.Co/c1-32(2,3)22-12-16-28(36)24(18-22)26-14-10-20-8-9-21-11-15-27(35(7)31(21)30(20)34-26)25-19-23(33(4,5)6)13-17-29(25)37;;/h8-19,36-37H,7H2,1-6H3;1H3;/q;-1;+2
InChIKeyPTASWIVJKVHEMM-UHFFFAOYSA-N
XLogP8.10
TPSA57.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.62
LogP ≤ 58.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-tert-butyl-2-[9-[5-tert-butyl-3-(5-tert-butyl-2-hydroxyphenyl)-2-hydroxyphenyl]-1,10-phenanthrolin-2-yl]-6-(5-tert-butyl-2-hydroxyphenyl)phenol
CID 135961667
4-tert-butyl-2-(5-fluoro-2-pyridinyl)phenol
CID 136601832
4-tert-butyl-6-[9-(5-tert-butyl-2-hydroxyphenyl)-1-methyl-1,10-phenanthrolin-2-ylidene]cyclohexa-2,4-dien-1-one
CID 145474673
4-tert-butyl-2-(4,6-dimethyl-1,3,5-triazin-2-yl)phenol
CID 135974008
4-tert-butyl-2-[5-tert-butyl-3-[5-tert-butyl-3-[5-tert-butyl-3-(5-tert-butyl-2-hydroxyphenyl)-2-hydroxyphenyl]-2-hydroxyphenyl]-2-hydroxyphenyl]-6-[5-tert-butyl-3-[5-tert-butyl-3-(5-tert-butyl-2-hydroxyphenyl)-2-hydroxyphenyl]-2-hydroxyphenyl]phenol
CID 10351338
4-tert-butyl-2-[9-(5-tert-butyl-2-hydroxy-3-pyridin-2-ylphenyl)-1,10-phenanthrolin-2-yl]-6-pyridin-2-ylphenol
CID 135961661
4-tert-butyl-2-naphthalen-2-ylphenol
CID 118868504
3-[6-[6-(5-tert-butyl-2-hydroxyphenyl)-2-pyridinyl]-2-pyridinyl]-1-[3-[6-[6-(5-tert-butyl-2-hydroxyphenyl)-2-pyridinyl]-2-pyridinyl]-2-hydroxynaphthalen-1-yl]naphthalen-2-ol
CID 136810654
6-tert-butyl-1-fluoro-2,19-dioxa-18-azonia-1-boranuidapentacyclo[14.2.1.03,8.09,18.012,17]nonadeca-3(8),4,6,9(18),10,12(17),13,15-octaene
CID 177421079
4-tert-butyl-2-[9-(3-tert-butyl-5-thiophen-2-ylphenyl)-1,10-phenanthrolin-2-yl]-6-thiophen-2-ylphenol
CID 145474627
9-tert-butyl-2-[3-(9-tert-butylbenzo[h]quinolin-2-yl)phenyl]benzo[h]quinoline
CID 59010429
2,6-ditert-butylanthracene
CID 15740416

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[9-(5-tert-butyl-2-hydroxyphenyl)-10-methanidyl-1,10-phenanthrolin-10-ium-2-yl]phenol;carbanide;cobalt(2+)?
The IUPAC name of 4-tert-butyl-2-[9-(5-tert-butyl-2-hydroxyphenyl)-10-methanidyl-1,10-phenanthrolin-10-ium-2-yl]phenol;carbanide;cobalt(2+) (CID 145474672) is 4-tert-butyl-2-[9-(5-tert-butyl-2-hydroxyphenyl)-10-methanidyl-1,10-phenanthrolin-10-ium-2-yl]phenol;carbanide;cobalt(2+).
What is the SMILES notation for 4-tert-butyl-2-[9-(5-tert-butyl-2-hydroxyphenyl)-10-methanidyl-1,10-phenanthrolin-10-ium-2-yl]phenol;carbanide;cobalt(2+)?
The canonical SMILES for 4-tert-butyl-2-[9-(5-tert-butyl-2-hydroxyphenyl)-10-methanidyl-1,10-phenanthrolin-10-ium-2-yl]phenol;carbanide;cobalt(2+) is [CH2-][n+]1c(-c2cc(C(C)(C)C)ccc2O)ccc2ccc3ccc(-c4cc(C(C)(C)C)ccc4O)nc3c21.[CH3-].[Co+2].
What is the InChIKey of 4-tert-butyl-2-[9-(5-tert-butyl-2-hydroxyphenyl)-10-methanidyl-1,10-phenanthrolin-10-ium-2-yl]phenol;carbanide;cobalt(2+)?
The InChIKey is PTASWIVJKVHEMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N2O2.CH3.Co/c1-32(2,3)22-12-16-28(36)24(18-22)26-14-10-20-8-9-21-11-15-27(35(7)31(21)30(20)34-26)25-19-23(33(4,5)6)13-17-29(25)37;;/h8-19,36-37H,7H2,1-6H3;1H3;/q;-1;+2.
What are the key properties of 4-tert-butyl-2-[9-(5-tert-butyl-2-hydroxyphenyl)-10-methanidyl-1,10-phenanthrolin-10-ium-2-yl]phenol;carbanide;cobalt(2+)?
4-tert-butyl-2-[9-(5-tert-butyl-2-hydroxyphenyl)-10-methanidyl-1,10-phenanthrolin-10-ium-2-yl]phenol;carbanide;cobalt(2+) has a molecular weight of 564.62 g/mol, XLogP of 8.10, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[9-(5-tert-butyl-2-hydroxyphenyl)-10-methanidyl-1,10-phenanthrolin-10-ium-2-yl]phenol;carbanide;cobalt(2+) is sourced from PubChem (CID 145474672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).