N-benzhydryl-1-(3,6-dibromo-2-pyridinyl)methanimine;3,6-dibromopyridine-2-carbaldehyde;methane

C27H25Br4N3O — CID 159399460

IUPACN-benzhydryl-1-(3,6-dibromo-2-pyridinyl)methanimine;3,6-dibromopyridine-2-carbaldehyde;methane
SMILESBrc1ccc(Br)c(/C=N/C(c2ccccc2)c2ccccc2)n1.C.C.O=Cc1nc(Br)ccc1Br
InChIInChI=1S/C19H14Br2N2.C6H3Br2NO.2CH4/c20-16-11-12-18(21)23-17(16)13-22-19(14-7-3-1-4-8-14)15-9-5-2-6-10-15;7-4-1-2-6(8)9-5(4)3-10;;/h1-13,19H;1-3H;2*1H4/b22-13+;;;
InChIKeyLNDPPRWUYVHDNQ-ZNDJZUGPSA-N
MW727.13 g/mol
LogP9.51
Rot. Bonds5

About N-benzhydryl-1-(3,6-dibromo-2-pyridinyl)methanimine;3,6-dibromopyridine-2-carbaldehyde;methane

N-benzhydryl-1-(3,6-dibromo-2-pyridinyl)methanimine;3,6-dibromopyridine-2-carbaldehyde;methane (PubChem CID 159399460) has the molecular formula C27H25Br4N3O and a molecular weight of 727.13 g/mol. Its IUPAC name is N-benzhydryl-1-(3,6-dibromo-2-pyridinyl)methanimine;3,6-dibromopyridine-2-carbaldehyde;methane.

Molecular Properties

Compound NameN-benzhydryl-1-(3,6-dibromo-2-pyridinyl)methanimine;3,6-dibromopyridine-2-carbaldehyde;methane
PubChem CID159399460
Molecular FormulaC27H25Br4N3O
Molecular Weight727.13 g/mol
Exact Mass722.87
IUPAC NameN-benzhydryl-1-(3,6-dibromo-2-pyridinyl)methanimine;3,6-dibromopyridine-2-carbaldehyde;methane
SMILESBrc1ccc(Br)c(/C=N/C(c2ccccc2)c2ccccc2)n1.C.C.O=Cc1nc(Br)ccc1Br
InChIInChI=1S/C19H14Br2N2.C6H3Br2NO.2CH4/c20-16-11-12-18(21)23-17(16)13-22-19(14-7-3-1-4-8-14)15-9-5-2-6-10-15;7-4-1-2-6(8)9-5(4)3-10;;/h1-13,19H;1-3H;2*1H4/b22-13+;;;
InChIKeyLNDPPRWUYVHDNQ-ZNDJZUGPSA-N
XLogP9.51
TPSA55.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.13
LogP ≤ 59.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-benzhydryl-1-(3,6-dibromo-2-pyridinyl)methanimine;3,6-dibromopyridine-2-carbaldehyde;methane?
The IUPAC name of N-benzhydryl-1-(3,6-dibromo-2-pyridinyl)methanimine;3,6-dibromopyridine-2-carbaldehyde;methane (CID 159399460) is N-benzhydryl-1-(3,6-dibromo-2-pyridinyl)methanimine;3,6-dibromopyridine-2-carbaldehyde;methane.
What is the SMILES notation for N-benzhydryl-1-(3,6-dibromo-2-pyridinyl)methanimine;3,6-dibromopyridine-2-carbaldehyde;methane?
The canonical SMILES for N-benzhydryl-1-(3,6-dibromo-2-pyridinyl)methanimine;3,6-dibromopyridine-2-carbaldehyde;methane is Brc1ccc(Br)c(/C=N/C(c2ccccc2)c2ccccc2)n1.C.C.O=Cc1nc(Br)ccc1Br.
What is the InChIKey of N-benzhydryl-1-(3,6-dibromo-2-pyridinyl)methanimine;3,6-dibromopyridine-2-carbaldehyde;methane?
The InChIKey is LNDPPRWUYVHDNQ-ZNDJZUGPSA-N. The full InChI is InChI=1S/C19H14Br2N2.C6H3Br2NO.2CH4/c20-16-11-12-18(21)23-17(16)13-22-19(14-7-3-1-4-8-14)15-9-5-2-6-10-15;7-4-1-2-6(8)9-5(4)3-10;;/h1-13,19H;1-3H;2*1H4/b22-13+;;;.
What are the key properties of N-benzhydryl-1-(3,6-dibromo-2-pyridinyl)methanimine;3,6-dibromopyridine-2-carbaldehyde;methane?
N-benzhydryl-1-(3,6-dibromo-2-pyridinyl)methanimine;3,6-dibromopyridine-2-carbaldehyde;methane has a molecular weight of 727.13 g/mol, XLogP of 9.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzhydryl-1-(3,6-dibromo-2-pyridinyl)methanimine;3,6-dibromopyridine-2-carbaldehyde;methane is sourced from PubChem (CID 159399460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).