5-(2,4-ditert-butyl-3-ethylphenyl)-1,10-phenanthroline

C28H32N2 — CID 142526098

IUPAC5-(2,4-ditert-butyl-3-ethylphenyl)-1,10-phenanthroline
SMILESCCc1c(C(C)(C)C)ccc(-c2cc3cccnc3c3ncccc23)c1C(C)(C)C
InChIInChI=1S/C28H32N2/c1-8-19-23(27(2,3)4)14-13-20(24(19)28(5,6)7)22-17-18-11-9-15-29-25(18)26-21(22)12-10-16-30-26/h9-17H,8H2,1-7H3
InChIKeyRLKXOSGNVAUVNY-UHFFFAOYSA-N
MW396.58 g/mol
LogP7.61
Rot. Bonds2

About 5-(2,4-ditert-butyl-3-ethylphenyl)-1,10-phenanthroline

5-(2,4-ditert-butyl-3-ethylphenyl)-1,10-phenanthroline (PubChem CID 142526098) has the molecular formula C28H32N2 and a molecular weight of 396.58 g/mol. Its IUPAC name is 5-(2,4-ditert-butyl-3-ethylphenyl)-1,10-phenanthroline.

Molecular Properties

Compound Name5-(2,4-ditert-butyl-3-ethylphenyl)-1,10-phenanthroline
PubChem CID142526098
Molecular FormulaC28H32N2
Molecular Weight396.58 g/mol
Exact Mass396.26
IUPAC Name5-(2,4-ditert-butyl-3-ethylphenyl)-1,10-phenanthroline
SMILESCCc1c(C(C)(C)C)ccc(-c2cc3cccnc3c3ncccc23)c1C(C)(C)C
InChIInChI=1S/C28H32N2/c1-8-19-23(27(2,3)4)14-13-20(24(19)28(5,6)7)22-17-18-11-9-15-29-25(18)26-21(22)12-10-16-30-26/h9-17H,8H2,1-7H3
InChIKeyRLKXOSGNVAUVNY-UHFFFAOYSA-N
XLogP7.61
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.58
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,6-dipyridin-2-yl-4-(2,3,4-tritert-butylphenyl)pyridine;2-pyridin-2-yl-4-(2,3,4-tritert-butylphenyl)pyridine;bis(1,2,3-tritert-butyl-4-phenylbenzene);5-(2,3,4-tritert-butylphenyl)-1,10-phenanthroline;3-(3,4,5-tritert-butylphenyl)pyridine
CID 159772988
5,8-ditert-butylquinoline;ethane
CID 142102448
N-tert-butyl-N-(2,2-dimethylpropyl)-1,10-phenanthrolin-5-amine
CID 129101866
5-[4-[3,5-bis[4-(1,10-phenanthrolin-5-yl)phenyl]phenyl]phenyl]-1,10-phenanthroline
CID 121460993
2-(8-ethylquinolin-5-yl)-1,10-phenanthroline
CID 145451181
3-tert-butyl-2-ethylpyridine
CID 20664467
7-tert-butyl-8-methylquinoline
CID 146326372
6,12-di(phenanthren-9-yl)quinolino[8,7-h]quinoline
CID 88544757
3,8-ditert-butyl-4-ethylquinoline
CID 129258354
5-[4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)naphthalen-1-yl]-1,10-phenanthroline
CID 167411452
iron;tris(1,10-phenanthrolin-5-amine)
CID 67973166
7-tert-butyl-6-propylquinoline;ethane;methane
CID 164925406

Frequently Asked Questions

What is the IUPAC name of 5-(2,4-ditert-butyl-3-ethylphenyl)-1,10-phenanthroline?
The IUPAC name of 5-(2,4-ditert-butyl-3-ethylphenyl)-1,10-phenanthroline (CID 142526098) is 5-(2,4-ditert-butyl-3-ethylphenyl)-1,10-phenanthroline.
What is the SMILES notation for 5-(2,4-ditert-butyl-3-ethylphenyl)-1,10-phenanthroline?
The canonical SMILES for 5-(2,4-ditert-butyl-3-ethylphenyl)-1,10-phenanthroline is CCc1c(C(C)(C)C)ccc(-c2cc3cccnc3c3ncccc23)c1C(C)(C)C.
What is the InChIKey of 5-(2,4-ditert-butyl-3-ethylphenyl)-1,10-phenanthroline?
The InChIKey is RLKXOSGNVAUVNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2/c1-8-19-23(27(2,3)4)14-13-20(24(19)28(5,6)7)22-17-18-11-9-15-29-25(18)26-21(22)12-10-16-30-26/h9-17H,8H2,1-7H3.
What are the key properties of 5-(2,4-ditert-butyl-3-ethylphenyl)-1,10-phenanthroline?
5-(2,4-ditert-butyl-3-ethylphenyl)-1,10-phenanthroline has a molecular weight of 396.58 g/mol, XLogP of 7.61, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-ditert-butyl-3-ethylphenyl)-1,10-phenanthroline is sourced from PubChem (CID 142526098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).