3-bromo-5-chloro-7-(4-methylphenyl)-1,6-naphthyridine;3-bromo-7-(4-methylphenyl)-6H-1,6-naphthyridin-5-one;N'-[3-bromo-7-(4-methylphenyl)-1,6-naphthyridin-5-yl]propane-1,3-diamine;phosphoryl trichloride

C48H40Br3Cl4N8O2P — CID 157408526

IUPAC3-bromo-5-chloro-7-(4-methylphenyl)-1,6-naphthyridine;3-bromo-7-(4-methylphenyl)-6H-1,6-naphthyridin-5-one;N'-[3-bromo-7-(4-methylphenyl)-1,6-naphthyridin-5-yl]propane-1,3-diamine;phosphoryl trichloride
SMILESCc1ccc(-c2cc3ncc(Br)cc3c(=O)[nH]2)cc1.Cc1ccc(-c2cc3ncc(Br)cc3c(Cl)n2)cc1.Cc1ccc(-c2cc3ncc(Br)cc3c(NCCCN)n2)cc1.O=P(Cl)(Cl)Cl
InChIInChI=1S/C18H19BrN4.C15H10BrClN2.C15H11BrN2O.Cl3OP/c1-12-3-5-13(6-4-12)16-10-17-15(9-14(19)11-22-17)18(23-16)21-8-2-7-20;1-9-2-4-10(5-3-9)13-7-14-12(15(17)19-13)6-11(16)8-18-14;1-9-2-4-10(5-3-9)13-7-14-12(15(19)18-13)6-11(16)8-17-14;1-5(2,3)4/h3-6,9-11H,2,7-8,20H2,1H3,(H,21,23);2-8H,1H3;2-8H,1H3,(H,18,19);
InChIKeyBNZVUEDKLVYGNU-UHFFFAOYSA-N
MW1173.40 g/mol
LogP15.62
Rot. Bonds7

About 3-bromo-5-chloro-7-(4-methylphenyl)-1,6-naphthyridine;3-bromo-7-(4-methylphenyl)-6H-1,6-naphthyridin-5-one;N'-[3-bromo-7-(4-methylphenyl)-1,6-naphthyridin-5-yl]propane-1,3-diamine;phosphoryl trichloride

3-bromo-5-chloro-7-(4-methylphenyl)-1,6-naphthyridine;3-bromo-7-(4-methylphenyl)-6H-1,6-naphthyridin-5-one;N'-[3-bromo-7-(4-methylphenyl)-1,6-naphthyridin-5-yl]propane-1,3-diamine;phosphoryl trichloride (PubChem CID 157408526) has the molecular formula C48H40Br3Cl4N8O2P and a molecular weight of 1173.40 g/mol. Its IUPAC name is 3-bromo-5-chloro-7-(4-methylphenyl)-1,6-naphthyridine;3-bromo-7-(4-methylphenyl)-6H-1,6-naphthyridin-5-one;N'-[3-bromo-7-(4-methylphenyl)-1,6-naphthyridin-5-yl]propane-1,3-diamine;phosphoryl trichloride.

Molecular Properties

Compound Name3-bromo-5-chloro-7-(4-methylphenyl)-1,6-naphthyridine;3-bromo-7-(4-methylphenyl)-6H-1,6-naphthyridin-5-one;N'-[3-bromo-7-(4-methylphenyl)-1,6-naphthyridin-5-yl]propane-1,3-diamine;phosphoryl trichloride
PubChem CID157408526
Molecular FormulaC48H40Br3Cl4N8O2P
Molecular Weight1173.40 g/mol
Exact Mass1167.93
IUPAC Name3-bromo-5-chloro-7-(4-methylphenyl)-1,6-naphthyridine;3-bromo-7-(4-methylphenyl)-6H-1,6-naphthyridin-5-one;N'-[3-bromo-7-(4-methylphenyl)-1,6-naphthyridin-5-yl]propane-1,3-diamine;phosphoryl trichloride
SMILESCc1ccc(-c2cc3ncc(Br)cc3c(=O)[nH]2)cc1.Cc1ccc(-c2cc3ncc(Br)cc3c(Cl)n2)cc1.Cc1ccc(-c2cc3ncc(Br)cc3c(NCCCN)n2)cc1.O=P(Cl)(Cl)Cl
InChIInChI=1S/C18H19BrN4.C15H10BrClN2.C15H11BrN2O.Cl3OP/c1-12-3-5-13(6-4-12)16-10-17-15(9-14(19)11-22-17)18(23-16)21-8-2-7-20;1-9-2-4-10(5-3-9)13-7-14-12(15(17)19-13)6-11(16)8-18-14;1-9-2-4-10(5-3-9)13-7-14-12(15(19)18-13)6-11(16)8-17-14;1-5(2,3)4/h3-6,9-11H,2,7-8,20H2,1H3,(H,21,23);2-8H,1H3;2-8H,1H3,(H,18,19);
InChIKeyBNZVUEDKLVYGNU-UHFFFAOYSA-N
XLogP15.62
TPSA152.43 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001173.40
LogP ≤ 515.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-chloro-7-(4-methylphenyl)-1,6-naphthyridine;3-bromo-7-(4-methylphenyl)-6H-1,6-naphthyridin-5-one;N'-[3-bromo-7-(4-methylphenyl)-1,6-naphthyridin-5-yl]propane-1,3-diamine;phosphoryl trichloride?
The IUPAC name of 3-bromo-5-chloro-7-(4-methylphenyl)-1,6-naphthyridine;3-bromo-7-(4-methylphenyl)-6H-1,6-naphthyridin-5-one;N'-[3-bromo-7-(4-methylphenyl)-1,6-naphthyridin-5-yl]propane-1,3-diamine;phosphoryl trichloride (CID 157408526) is 3-bromo-5-chloro-7-(4-methylphenyl)-1,6-naphthyridine;3-bromo-7-(4-methylphenyl)-6H-1,6-naphthyridin-5-one;N'-[3-bromo-7-(4-methylphenyl)-1,6-naphthyridin-5-yl]propane-1,3-diamine;phosphoryl trichloride.
What is the SMILES notation for 3-bromo-5-chloro-7-(4-methylphenyl)-1,6-naphthyridine;3-bromo-7-(4-methylphenyl)-6H-1,6-naphthyridin-5-one;N'-[3-bromo-7-(4-methylphenyl)-1,6-naphthyridin-5-yl]propane-1,3-diamine;phosphoryl trichloride?
The canonical SMILES for 3-bromo-5-chloro-7-(4-methylphenyl)-1,6-naphthyridine;3-bromo-7-(4-methylphenyl)-6H-1,6-naphthyridin-5-one;N'-[3-bromo-7-(4-methylphenyl)-1,6-naphthyridin-5-yl]propane-1,3-diamine;phosphoryl trichloride is Cc1ccc(-c2cc3ncc(Br)cc3c(=O)[nH]2)cc1.Cc1ccc(-c2cc3ncc(Br)cc3c(Cl)n2)cc1.Cc1ccc(-c2cc3ncc(Br)cc3c(NCCCN)n2)cc1.O=P(Cl)(Cl)Cl.
What is the InChIKey of 3-bromo-5-chloro-7-(4-methylphenyl)-1,6-naphthyridine;3-bromo-7-(4-methylphenyl)-6H-1,6-naphthyridin-5-one;N'-[3-bromo-7-(4-methylphenyl)-1,6-naphthyridin-5-yl]propane-1,3-diamine;phosphoryl trichloride?
The InChIKey is BNZVUEDKLVYGNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN4.C15H10BrClN2.C15H11BrN2O.Cl3OP/c1-12-3-5-13(6-4-12)16-10-17-15(9-14(19)11-22-17)18(23-16)21-8-2-7-20;1-9-2-4-10(5-3-9)13-7-14-12(15(17)19-13)6-11(16)8-18-14;1-9-2-4-10(5-3-9)13-7-14-12(15(19)18-13)6-11(16)8-17-14;1-5(2,3)4/h3-6,9-11H,2,7-8,20H2,1H3,(H,21,23);2-8H,1H3;2-8H,1H3,(H,18,19);.
What are the key properties of 3-bromo-5-chloro-7-(4-methylphenyl)-1,6-naphthyridine;3-bromo-7-(4-methylphenyl)-6H-1,6-naphthyridin-5-one;N'-[3-bromo-7-(4-methylphenyl)-1,6-naphthyridin-5-yl]propane-1,3-diamine;phosphoryl trichloride?
3-bromo-5-chloro-7-(4-methylphenyl)-1,6-naphthyridine;3-bromo-7-(4-methylphenyl)-6H-1,6-naphthyridin-5-one;N'-[3-bromo-7-(4-methylphenyl)-1,6-naphthyridin-5-yl]propane-1,3-diamine;phosphoryl trichloride has a molecular weight of 1173.40 g/mol, XLogP of 15.62, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-chloro-7-(4-methylphenyl)-1,6-naphthyridine;3-bromo-7-(4-methylphenyl)-6H-1,6-naphthyridin-5-one;N'-[3-bromo-7-(4-methylphenyl)-1,6-naphthyridin-5-yl]propane-1,3-diamine;phosphoryl trichloride is sourced from PubChem (CID 157408526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).