CID 160574471

C101H115BBr3Cl3N12NaO11U18 — CID 160574471

IUPAC—
SMILESCC(Cl)OC(=O)Cl.CO.Cc1cc2c(c(=O)[nH]1)CN(Cc1ccccc1)CC2.Cc1cc2c(c(Br)n1)CN(C(=O)OC(C)(C)C)CC2.Cc1cc2c(c(Br)n1)CN(Cc1ccccc1)CC2.Cc1cc2c(c(Cl)n1)CN(C(=O)OC(C)(C)C)CC2.Cc1cc2cc[n+](Cc3ccccc3)cc2c(=O)[nH]1.Cc1cc2ccncc2c(=O)[nH]1.[B].[Br-].[H-].[Na+].[U].[U].[U].[U].[U].[U].[U].[U].[U].[U].[U].[U].[U].[U].[U].[U].[U].[U].c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C16H17BrN2.C16H18N2O.C16H14N2O.C14H19BrN2O2.C14H19ClN2O2.C12H10O.C9H8N2O.C3H4Cl2O2.CH4O.B.BrH.Na.18U.H/c1-12-9-14-7-8-19(11-15(14)16(17)18-12)10-13-5-3-2-4-6-13;2*1-12-9-14-7-8-18(11-15(14)16(19)17-12)10-13-5-3-2-4-6-13;2*1-9-7-10-5-6-17(8-11(10)12(15)16-9)13(18)19-14(2,3)4;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-6-4-7-2-3-10-5-8(7)9(12)11-6;1-2(4)7-3(5)6;1-2;;;;;;;;;;;;;;;;;;;;;;/h2-6,9H,7-8,10-11H2,1H3;2-6,9H,7-8,10-11H2,1H3,(H,17,19);2-9,11H,10H2,1H3;2*7H,5-6,8H2,1-4H3;1-10H;2-5H,1H3,(H,11,12);2H,1H3;2H,1H3;;1H;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;+1;;;;;;;;;;;;;;;;;;;-1
InChIKeyZALFZIBKIIPYKN-UHFFFAOYSA-N
MW6337.50 g/mol
LogP14.91
Rot. Bonds9

About CID 160574471

CID 160574471 (PubChem CID 160574471) has the molecular formula C101H115BBr3Cl3N12NaO11U18 and a molecular weight of 6337.50 g/mol.

Molecular Properties

Compound NameCID 160574471
PubChem CID160574471
Molecular FormulaC101H115BBr3Cl3N12NaO11U18
Molecular Weight6337.50 g/mol
Exact Mass6332.46
IUPAC Name—
SMILESCC(Cl)OC(=O)Cl.CO.Cc1cc2c(c(=O)[nH]1)CN(Cc1ccccc1)CC2.Cc1cc2c(c(Br)n1)CN(C(=O)OC(C)(C)C)CC2.Cc1cc2c(c(Br)n1)CN(Cc1ccccc1)CC2.Cc1cc2c(c(Cl)n1)CN(C(=O)OC(C)(C)C)CC2.Cc1cc2cc[n+](Cc3ccccc3)cc2c(=O)[nH]1.Cc1cc2ccncc2c(=O)[nH]1.[B].[Br-].[H-].[Na+].[U].[U].[U].[U].[U].[U].[U].[U].[U].[U].[U].[U].[U].[U].[U].[U].[U].[U].c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C16H17BrN2.C16H18N2O.C16H14N2O.C14H19BrN2O2.C14H19ClN2O2.C12H10O.C9H8N2O.C3H4Cl2O2.CH4O.B.BrH.Na.18U.H/c1-12-9-14-7-8-19(11-15(14)16(17)18-12)10-13-5-3-2-4-6-13;2*1-12-9-14-7-8-18(11-15(14)16(19)17-12)10-13-5-3-2-4-6-13;2*1-9-7-10-5-6-17(8-11(10)12(15)16-9)13(18)19-14(2,3)4;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-6-4-7-2-3-10-5-8(7)9(12)11-6;1-2(4)7-3(5)6;1-2;;;;;;;;;;;;;;;;;;;;;;/h2-6,9H,7-8,10-11H2,1H3;2-6,9H,7-8,10-11H2,1H3,(H,17,19);2-9,11H,10H2,1H3;2*7H,5-6,8H2,1-4H3;1-10H;2-5H,1H3,(H,11,12);2H,1H3;2H,1H3;;1H;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;+1;;;;;;;;;;;;;;;;;;;-1
InChIKeyZALFZIBKIIPYKN-UHFFFAOYSA-N
XLogP14.91
TPSA275.34 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds9
Heavy Atoms150
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5006337.50
LogP ≤ 514.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 160574471?
The IUPAC name of CID 160574471 (CID 160574471) is not available.
What is the SMILES notation for CID 160574471?
The canonical SMILES for CID 160574471 is CC(Cl)OC(=O)Cl.CO.Cc1cc2c(c(=O)[nH]1)CN(Cc1ccccc1)CC2.Cc1cc2c(c(Br)n1)CN(C(=O)OC(C)(C)C)CC2.Cc1cc2c(c(Br)n1)CN(Cc1ccccc1)CC2.Cc1cc2c(c(Cl)n1)CN(C(=O)OC(C)(C)C)CC2.Cc1cc2cc[n+](Cc3ccccc3)cc2c(=O)[nH]1.Cc1cc2ccncc2c(=O)[nH]1.[B].[Br-].[H-].[Na+].[U].[U].[U].[U].[U].[U].[U].[U].[U].[U].[U].[U].[U].[U].[U].[U].[U].[U].c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of CID 160574471?
The InChIKey is ZALFZIBKIIPYKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2.C16H18N2O.C16H14N2O.C14H19BrN2O2.C14H19ClN2O2.C12H10O.C9H8N2O.C3H4Cl2O2.CH4O.B.BrH.Na.18U.H/c1-12-9-14-7-8-19(11-15(14)16(17)18-12)10-13-5-3-2-4-6-13;2*1-12-9-14-7-8-18(11-15(14)16(19)17-12)10-13-5-3-2-4-6-13;2*1-9-7-10-5-6-17(8-11(10)12(15)16-9)13(18)19-14(2,3)4;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-6-4-7-2-3-10-5-8(7)9(12)11-6;1-2(4)7-3(5)6;1-2;;;;;;;;;;;;;;;;;;;;;;/h2-6,9H,7-8,10-11H2,1H3;2-6,9H,7-8,10-11H2,1H3,(H,17,19);2-9,11H,10H2,1H3;2*7H,5-6,8H2,1-4H3;1-10H;2-5H,1H3,(H,11,12);2H,1H3;2H,1H3;;1H;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;+1;;;;;;;;;;;;;;;;;;;-1.
What are the key properties of CID 160574471?
CID 160574471 has a molecular weight of 6337.50 g/mol, XLogP of 14.91, 9 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160574471 is sourced from PubChem (CID 160574471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).