2,9-bis(5-tert-butyl-2-methoxyphenyl)-1,10-phenanthroline

C34H36N2O2 — CID 15448089

IUPAC2,9-bis(5-tert-butyl-2-methoxyphenyl)-1,10-phenanthroline
SMILESCOc1ccc(C(C)(C)C)cc1-c1ccc2ccc3ccc(-c4cc(C(C)(C)C)ccc4OC)nc3c2n1
InChIInChI=1S/C34H36N2O2/c1-33(2,3)23-13-17-29(37-7)25(19-23)27-15-11-21-9-10-22-12-16-28(36-32(22)31(21)35-27)26-20-24(34(4,5)6)14-18-30(26)38-8/h9-20H,1-8H3
InChIKeyMWUSGPPNHHLIHG-UHFFFAOYSA-N
MW504.67 g/mol
LogP8.73
Rot. Bonds4

About 2,9-bis(5-tert-butyl-2-methoxyphenyl)-1,10-phenanthroline

2,9-bis(5-tert-butyl-2-methoxyphenyl)-1,10-phenanthroline (PubChem CID 15448089) has the molecular formula C34H36N2O2 and a molecular weight of 504.67 g/mol. Its IUPAC name is 2,9-bis(5-tert-butyl-2-methoxyphenyl)-1,10-phenanthroline.

Molecular Properties

Compound Name2,9-bis(5-tert-butyl-2-methoxyphenyl)-1,10-phenanthroline
PubChem CID15448089
Molecular FormulaC34H36N2O2
Molecular Weight504.67 g/mol
Exact Mass504.28
IUPAC Name2,9-bis(5-tert-butyl-2-methoxyphenyl)-1,10-phenanthroline
SMILESCOc1ccc(C(C)(C)C)cc1-c1ccc2ccc3ccc(-c4cc(C(C)(C)C)ccc4OC)nc3c2n1
InChIInChI=1S/C34H36N2O2/c1-33(2,3)23-13-17-29(37-7)25(19-23)27-15-11-21-9-10-22-12-16-28(36-32(22)31(21)35-27)26-20-24(34(4,5)6)14-18-30(26)38-8/h9-20H,1-8H3
InChIKeyMWUSGPPNHHLIHG-UHFFFAOYSA-N
XLogP8.73
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.67
LogP ≤ 58.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,3-Di(4-methoxyphenyl)quinoxaline
CID 81660
Quinoxaline, 2,3-bis(2-methoxyphenyl)-
CID 774402
2-(4-Methoxy-phenyl)-3-phenyl-quinoxaline
CID 687304
3-(2-Methoxyphenyl)-2-phenylbenzo[g]quinoxaline
CID 1983598
Quinoxaline, 2,3-bis(4-methoxyphenyl)-6-methyl-
CID 215802
4,4-Bis(4-(2-quinolylmethoxy)phenyl)pentan-1-ol
CID 10769106
2,3-Bis(p-methoxystyryl)quinoxaline
CID 5473489
2-Benzoxy-5-(2-methylquinolin-7-yl)benzonitrile
CID 46888005
2-(2-Methoxyphenyl)-3-phenylquinoxaline
CID 805925
2-[1-(4-Methoxyphenyl)ethenyl]-3-methylquinoxaline
CID 137633966
N-[4-methoxy-3-[1-(2-methylquinolin-4-yl)ethenyl]phenyl]-N,2-dimethylquinolin-4-amine
CID 155539525
2,3-Bis(2-methoxyphenyl)benzo[g]quinoxaline
CID 1976384

Frequently Asked Questions

What is the IUPAC name of 2,9-bis(5-tert-butyl-2-methoxyphenyl)-1,10-phenanthroline?
The IUPAC name of 2,9-bis(5-tert-butyl-2-methoxyphenyl)-1,10-phenanthroline (CID 15448089) is 2,9-bis(5-tert-butyl-2-methoxyphenyl)-1,10-phenanthroline.
What is the SMILES notation for 2,9-bis(5-tert-butyl-2-methoxyphenyl)-1,10-phenanthroline?
The canonical SMILES for 2,9-bis(5-tert-butyl-2-methoxyphenyl)-1,10-phenanthroline is COc1ccc(C(C)(C)C)cc1-c1ccc2ccc3ccc(-c4cc(C(C)(C)C)ccc4OC)nc3c2n1.
What is the InChIKey of 2,9-bis(5-tert-butyl-2-methoxyphenyl)-1,10-phenanthroline?
The InChIKey is MWUSGPPNHHLIHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N2O2/c1-33(2,3)23-13-17-29(37-7)25(19-23)27-15-11-21-9-10-22-12-16-28(36-32(22)31(21)35-27)26-20-24(34(4,5)6)14-18-30(26)38-8/h9-20H,1-8H3.
What are the key properties of 2,9-bis(5-tert-butyl-2-methoxyphenyl)-1,10-phenanthroline?
2,9-bis(5-tert-butyl-2-methoxyphenyl)-1,10-phenanthroline has a molecular weight of 504.67 g/mol, XLogP of 8.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-bis(5-tert-butyl-2-methoxyphenyl)-1,10-phenanthroline is sourced from PubChem (CID 15448089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).