CID 158174887

C71H73BBr3LiN12NaO14 — CID 158174887

IUPAC—
SMILESC1CCOC1.CCOC(=O)c1cccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Br)c2)c1.CCOCc1cccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Br)c2)c1.Cn1c(=O)c2c(nc(Oc3cccc(CO)c3)n2Cc2cccc(Br)c2)n(C)c1=O.[B].[H-].[H-].[Li+].[Na+]
InChIInChI=1S/C23H21BrN4O5.C23H23BrN4O4.C21H19BrN4O4.C4H8O.B.Li.Na.2H/c1-4-32-21(30)15-8-6-10-17(12-15)33-22-25-19-18(20(29)27(3)23(31)26(19)2)28(22)13-14-7-5-9-16(24)11-14;1-4-31-14-16-8-6-10-18(12-16)32-22-25-20-19(21(29)27(3)23(30)26(20)2)28(22)13-15-7-5-9-17(24)11-15;1-24-18-17(19(28)25(2)21(24)29)26(11-13-5-3-7-15(22)9-13)20(23-18)30-16-8-4-6-14(10-16)12-27;1-2-4-5-3-1;;;;;/h5-12H,4,13H2,1-3H3;5-12H,4,13-14H2,1-3H3;3-10,27H,11-12H2,1-2H3;1-4H2;;;;;/q;;;;;2*+1;2*-1
InChIKeyTZAZBJAYWVIYKR-UHFFFAOYSA-N
MW1598.89 g/mol
LogP3.96
Rot. Bonds18

About CID 158174887

CID 158174887 (PubChem CID 158174887) has the molecular formula C71H73BBr3LiN12NaO14 and a molecular weight of 1598.89 g/mol.

Molecular Properties

Compound NameCID 158174887
PubChem CID158174887
Molecular FormulaC71H73BBr3LiN12NaO14
Molecular Weight1598.89 g/mol
Exact Mass1595.31
IUPAC Name—
SMILESC1CCOC1.CCOC(=O)c1cccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Br)c2)c1.CCOCc1cccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Br)c2)c1.Cn1c(=O)c2c(nc(Oc3cccc(CO)c3)n2Cc2cccc(Br)c2)n(C)c1=O.[B].[H-].[H-].[Li+].[Na+]
InChIInChI=1S/C23H21BrN4O5.C23H23BrN4O4.C21H19BrN4O4.C4H8O.B.Li.Na.2H/c1-4-32-21(30)15-8-6-10-17(12-15)33-22-25-19-18(20(29)27(3)23(31)26(19)2)28(22)13-14-7-5-9-16(24)11-14;1-4-31-14-16-8-6-10-18(12-16)32-22-25-20-19(21(29)27(3)23(30)26(20)2)28(22)13-15-7-5-9-17(24)11-15;1-24-18-17(19(28)25(2)21(24)29)26(11-13-5-3-7-15(22)9-13)20(23-18)30-16-8-4-6-14(10-16)12-27;1-2-4-5-3-1;;;;;/h5-12H,4,13H2,1-3H3;5-12H,4,13-14H2,1-3H3;3-10,27H,11-12H2,1-2H3;1-4H2;;;;;/q;;;;;2*+1;2*-1
InChIKeyTZAZBJAYWVIYKR-UHFFFAOYSA-N
XLogP3.96
TPSA278.14 Ų
H-Bond Donors1
H-Bond Acceptors26
Rotatable Bonds18
Heavy Atoms103
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001598.89
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 158174887?
The IUPAC name of CID 158174887 (CID 158174887) is not available.
What is the SMILES notation for CID 158174887?
The canonical SMILES for CID 158174887 is C1CCOC1.CCOC(=O)c1cccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Br)c2)c1.CCOCc1cccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Br)c2)c1.Cn1c(=O)c2c(nc(Oc3cccc(CO)c3)n2Cc2cccc(Br)c2)n(C)c1=O.[B].[H-].[H-].[Li+].[Na+].
What is the InChIKey of CID 158174887?
The InChIKey is TZAZBJAYWVIYKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrN4O5.C23H23BrN4O4.C21H19BrN4O4.C4H8O.B.Li.Na.2H/c1-4-32-21(30)15-8-6-10-17(12-15)33-22-25-19-18(20(29)27(3)23(31)26(19)2)28(22)13-14-7-5-9-16(24)11-14;1-4-31-14-16-8-6-10-18(12-16)32-22-25-20-19(21(29)27(3)23(30)26(20)2)28(22)13-15-7-5-9-17(24)11-15;1-24-18-17(19(28)25(2)21(24)29)26(11-13-5-3-7-15(22)9-13)20(23-18)30-16-8-4-6-14(10-16)12-27;1-2-4-5-3-1;;;;;/h5-12H,4,13H2,1-3H3;5-12H,4,13-14H2,1-3H3;3-10,27H,11-12H2,1-2H3;1-4H2;;;;;/q;;;;;2*+1;2*-1.
What are the key properties of CID 158174887?
CID 158174887 has a molecular weight of 1598.89 g/mol, XLogP of 3.96, 18 rotatable bonds, 1 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158174887 is sourced from PubChem (CID 158174887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).