acetic acid;5,8-dibromo-2,3-diphenylpyrido[3,4-b]pyrazine;2,5-dibromopyridine-3,4-diamine;1,2-diphenylethane-1,2-dione

C40H30Br4N6O4 — CID 157066114

IUPACacetic acid;5,8-dibromo-2,3-diphenylpyrido[3,4-b]pyrazine;2,5-dibromopyridine-3,4-diamine;1,2-diphenylethane-1,2-dione
SMILESBrc1cnc(Br)c2nc(-c3ccccc3)c(-c3ccccc3)nc12.CC(=O)O.Nc1c(Br)cnc(Br)c1N.O=C(C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C19H11Br2N3.C14H10O2.C5H5Br2N3.C2H4O2/c20-14-11-22-19(21)18-17(14)23-15(12-7-3-1-4-8-12)16(24-18)13-9-5-2-6-10-13;15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12;6-2-1-10-5(7)4(9)3(2)8;1-2(3)4/h1-11H;1-10H;1H,9H2,(H2,8,10);1H3,(H,3,4)
InChIKeyPCSSVXXYDGYKIV-UHFFFAOYSA-N
MW978.33 g/mol
LogP10.50
Rot. Bonds5

About acetic acid;5,8-dibromo-2,3-diphenylpyrido[3,4-b]pyrazine;2,5-dibromopyridine-3,4-diamine;1,2-diphenylethane-1,2-dione

acetic acid;5,8-dibromo-2,3-diphenylpyrido[3,4-b]pyrazine;2,5-dibromopyridine-3,4-diamine;1,2-diphenylethane-1,2-dione (PubChem CID 157066114) has the molecular formula C40H30Br4N6O4 and a molecular weight of 978.33 g/mol. Its IUPAC name is acetic acid;5,8-dibromo-2,3-diphenylpyrido[3,4-b]pyrazine;2,5-dibromopyridine-3,4-diamine;1,2-diphenylethane-1,2-dione.

Molecular Properties

Compound Nameacetic acid;5,8-dibromo-2,3-diphenylpyrido[3,4-b]pyrazine;2,5-dibromopyridine-3,4-diamine;1,2-diphenylethane-1,2-dione
PubChem CID157066114
Molecular FormulaC40H30Br4N6O4
Molecular Weight978.33 g/mol
Exact Mass973.91
IUPAC Nameacetic acid;5,8-dibromo-2,3-diphenylpyrido[3,4-b]pyrazine;2,5-dibromopyridine-3,4-diamine;1,2-diphenylethane-1,2-dione
SMILESBrc1cnc(Br)c2nc(-c3ccccc3)c(-c3ccccc3)nc12.CC(=O)O.Nc1c(Br)cnc(Br)c1N.O=C(C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C19H11Br2N3.C14H10O2.C5H5Br2N3.C2H4O2/c20-14-11-22-19(21)18-17(14)23-15(12-7-3-1-4-8-12)16(24-18)13-9-5-2-6-10-13;15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12;6-2-1-10-5(7)4(9)3(2)8;1-2(3)4/h1-11H;1-10H;1H,9H2,(H2,8,10);1H3,(H,3,4)
InChIKeyPCSSVXXYDGYKIV-UHFFFAOYSA-N
XLogP10.50
TPSA175.04 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500978.33
LogP ≤ 510.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-[4-[8-Bromo-4-(pyridin-3-ylmethylamino)-1,6-naphthyridin-2-yl]cyclohexyl]-1-(4-phenylphenyl)ethanone
CID 143090590
acetic acid;azane;2-(3-bromophenyl)-6-[6-(3-bromophenyl)-4-phenyl-2-pyridinyl]-4-phenylpyridine;1-(3-bromophenyl)-2-pyridin-1-ium-1-ylethanone;(1E,5E)-1,6-diphenylhexa-1,5-diene-3,4-dione;ethanol;bromide
CID 158178438
acetic acid;azane;(1E,5E)-1,6-bis(3-bromophenyl)hexa-1,5-diene-3,4-dione;4-(3-bromophenyl)-2-[4-(3-bromophenyl)-6-phenyl-2-pyridinyl]-6-phenylpyridine;ethanol;1-phenyl-2-pyridin-1-ium-1-ylethanone;bromide
CID 161377213
acetic acid;azane;2-(4-bromophenyl)-6-[6-(4-bromophenyl)-4-phenyl-2-pyridinyl]-4-phenylpyridine;1-(4-bromophenyl)-2-pyridin-1-ium-1-ylethanone;(1E,5E)-1,6-diphenylhexa-1,5-diene-3,4-dione;ethanol;bromide
CID 162106211

Frequently Asked Questions

What is the IUPAC name of acetic acid;5,8-dibromo-2,3-diphenylpyrido[3,4-b]pyrazine;2,5-dibromopyridine-3,4-diamine;1,2-diphenylethane-1,2-dione?
The IUPAC name of acetic acid;5,8-dibromo-2,3-diphenylpyrido[3,4-b]pyrazine;2,5-dibromopyridine-3,4-diamine;1,2-diphenylethane-1,2-dione (CID 157066114) is acetic acid;5,8-dibromo-2,3-diphenylpyrido[3,4-b]pyrazine;2,5-dibromopyridine-3,4-diamine;1,2-diphenylethane-1,2-dione.
What is the SMILES notation for acetic acid;5,8-dibromo-2,3-diphenylpyrido[3,4-b]pyrazine;2,5-dibromopyridine-3,4-diamine;1,2-diphenylethane-1,2-dione?
The canonical SMILES for acetic acid;5,8-dibromo-2,3-diphenylpyrido[3,4-b]pyrazine;2,5-dibromopyridine-3,4-diamine;1,2-diphenylethane-1,2-dione is Brc1cnc(Br)c2nc(-c3ccccc3)c(-c3ccccc3)nc12.CC(=O)O.Nc1c(Br)cnc(Br)c1N.O=C(C(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of acetic acid;5,8-dibromo-2,3-diphenylpyrido[3,4-b]pyrazine;2,5-dibromopyridine-3,4-diamine;1,2-diphenylethane-1,2-dione?
The InChIKey is PCSSVXXYDGYKIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11Br2N3.C14H10O2.C5H5Br2N3.C2H4O2/c20-14-11-22-19(21)18-17(14)23-15(12-7-3-1-4-8-12)16(24-18)13-9-5-2-6-10-13;15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12;6-2-1-10-5(7)4(9)3(2)8;1-2(3)4/h1-11H;1-10H;1H,9H2,(H2,8,10);1H3,(H,3,4).
What are the key properties of acetic acid;5,8-dibromo-2,3-diphenylpyrido[3,4-b]pyrazine;2,5-dibromopyridine-3,4-diamine;1,2-diphenylethane-1,2-dione?
acetic acid;5,8-dibromo-2,3-diphenylpyrido[3,4-b]pyrazine;2,5-dibromopyridine-3,4-diamine;1,2-diphenylethane-1,2-dione has a molecular weight of 978.33 g/mol, XLogP of 10.50, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;5,8-dibromo-2,3-diphenylpyrido[3,4-b]pyrazine;2,5-dibromopyridine-3,4-diamine;1,2-diphenylethane-1,2-dione is sourced from PubChem (CID 157066114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).