2-bromo-9-deuterio-1,10-phenanthroline;2,9-dibromo-1,10-phenanthroline;methane

C25H17Br3N4 — CID 165025943

IUPAC2-bromo-9-deuterio-1,10-phenanthroline;2,9-dibromo-1,10-phenanthroline;methane
SMILESBrc1ccc2ccc3ccc(Br)nc3c2n1.C.[2H]c1ccc2ccc3ccc(Br)nc3c2n1
InChIInChI=1S/C12H6Br2N2.C12H7BrN2.CH4/c13-9-5-3-7-1-2-8-4-6-10(14)16-12(8)11(7)15-9;13-10-6-5-9-4-3-8-2-1-7-14-11(8)12(9)15-10;/h1-6H;1-7H;1H4/i;7D;
InChIKeyLWQNCPXTPFQWGJ-UUGAVVTLSA-N
MW614.16 g/mol
LogP8.49
Rot. Bonds

About 2-bromo-9-deuterio-1,10-phenanthroline;2,9-dibromo-1,10-phenanthroline;methane

2-bromo-9-deuterio-1,10-phenanthroline;2,9-dibromo-1,10-phenanthroline;methane (PubChem CID 165025943) has the molecular formula C25H17Br3N4 and a molecular weight of 614.16 g/mol. Its IUPAC name is 2-bromo-9-deuterio-1,10-phenanthroline;2,9-dibromo-1,10-phenanthroline;methane.

Molecular Properties

Compound Name2-bromo-9-deuterio-1,10-phenanthroline;2,9-dibromo-1,10-phenanthroline;methane
PubChem CID165025943
Molecular FormulaC25H17Br3N4
Molecular Weight614.16 g/mol
Exact Mass610.91
IUPAC Name2-bromo-9-deuterio-1,10-phenanthroline;2,9-dibromo-1,10-phenanthroline;methane
SMILESBrc1ccc2ccc3ccc(Br)nc3c2n1.C.[2H]c1ccc2ccc3ccc(Br)nc3c2n1
InChIInChI=1S/C12H6Br2N2.C12H7BrN2.CH4/c13-9-5-3-7-1-2-8-4-6-10(14)16-12(8)11(7)15-9;13-10-6-5-9-4-3-8-2-1-7-14-11(8)12(9)15-10;/h1-6H;1-7H;1H4/i;7D;
InChIKeyLWQNCPXTPFQWGJ-UUGAVVTLSA-N
XLogP8.49
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.16
LogP ≤ 58.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

1,10-Phenanthroline
CID 1318
4,7-Diphenyl-1,10-phenanthroline
CID 72812
1,10-Phenanthroline hydrate
CID 21226
4,7-Dimethyl-1,10-phenanthroline
CID 72792
3,4,7,8-Tetramethyl-1,10-phenanthroline
CID 74265
4-Methyl-1,10-phenanthroline
CID 93149
2-Methyl-1,10-phenanthroline
CID 4913356
1,10-Phenanthroline, 5-bromo-
CID 148335
1,10-Phenanthroline monohydrochloride monohydrate
CID 2723715
1,10-Phenanthroline hydrochloride
CID 73350
Dichloro(1,10-phenanthroline)platinum
CID 205658
1,10-Phenanthroline ferrous perchlorate
CID 84537

Frequently Asked Questions

What is the IUPAC name of 2-bromo-9-deuterio-1,10-phenanthroline;2,9-dibromo-1,10-phenanthroline;methane?
The IUPAC name of 2-bromo-9-deuterio-1,10-phenanthroline;2,9-dibromo-1,10-phenanthroline;methane (CID 165025943) is 2-bromo-9-deuterio-1,10-phenanthroline;2,9-dibromo-1,10-phenanthroline;methane.
What is the SMILES notation for 2-bromo-9-deuterio-1,10-phenanthroline;2,9-dibromo-1,10-phenanthroline;methane?
The canonical SMILES for 2-bromo-9-deuterio-1,10-phenanthroline;2,9-dibromo-1,10-phenanthroline;methane is Brc1ccc2ccc3ccc(Br)nc3c2n1.C.[2H]c1ccc2ccc3ccc(Br)nc3c2n1.
What is the InChIKey of 2-bromo-9-deuterio-1,10-phenanthroline;2,9-dibromo-1,10-phenanthroline;methane?
The InChIKey is LWQNCPXTPFQWGJ-UUGAVVTLSA-N. The full InChI is InChI=1S/C12H6Br2N2.C12H7BrN2.CH4/c13-9-5-3-7-1-2-8-4-6-10(14)16-12(8)11(7)15-9;13-10-6-5-9-4-3-8-2-1-7-14-11(8)12(9)15-10;/h1-6H;1-7H;1H4/i;7D;.
What are the key properties of 2-bromo-9-deuterio-1,10-phenanthroline;2,9-dibromo-1,10-phenanthroline;methane?
2-bromo-9-deuterio-1,10-phenanthroline;2,9-dibromo-1,10-phenanthroline;methane has a molecular weight of 614.16 g/mol, XLogP of 8.49, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-9-deuterio-1,10-phenanthroline;2,9-dibromo-1,10-phenanthroline;methane is sourced from PubChem (CID 165025943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).