CID 167618829

C78H78BBr3Cl5FN8NaO12 — CID 167618829

IUPAC—
SMILESCOc1ccccc1O.COc1ccccc1Oc1ccc(N2CC[C@H](Oc3ncccc3Cl)C2)c(CO)c1.Cl.Clc1cccnc1O[C@H]1CCNC1.O=Cc1cc(Br)ccc1F.O=Cc1cc(Br)ccc1N1CC[C@H](Oc2ncccc2Cl)C1.OCc1cc(Br)ccc1N1CC[C@H](Oc2ncccc2Cl)C1.[B].[H-].[Na+]
InChIInChI=1S/C23H23ClN2O4.C16H16BrClN2O2.C16H14BrClN2O2.C9H11ClN2O.C7H4BrFO.C7H8O2.B.ClH.Na.H/c1-28-21-6-2-3-7-22(21)29-17-8-9-20(16(13-17)15-27)26-12-10-18(14-26)30-23-19(24)5-4-11-25-23;2*17-12-3-4-15(11(8-12)10-21)20-7-5-13(9-20)22-16-14(18)2-1-6-19-16;10-8-2-1-4-12-9(8)13-7-3-5-11-6-7;8-6-1-2-7(9)5(3-6)4-10;1-9-7-5-3-2-4-6(7)8;;;;/h2-9,11,13,18,27H,10,12,14-15H2,1H3;1-4,6,8,13,21H,5,7,9-10H2;1-4,6,8,10,13H,5,7,9H2;1-2,4,7,11H,3,5-6H2;1-4H;2-5,8H,1H3;;1H;;/q;;;;;;;;+1;-1/t18-;2*13-;7-;;;;;;/m0000....../s1
InChIKeyLSUUJDQXIWFPPZ-QSYKUKBZSA-N
MW1789.30 g/mol
LogP14.74
Rot. Bonds19

About CID 167618829

CID 167618829 (PubChem CID 167618829) has the molecular formula C78H78BBr3Cl5FN8NaO12 and a molecular weight of 1789.30 g/mol.

Molecular Properties

Compound NameCID 167618829
PubChem CID167618829
Molecular FormulaC78H78BBr3Cl5FN8NaO12
Molecular Weight1789.30 g/mol
Exact Mass1783.17
IUPAC Name—
SMILESCOc1ccccc1O.COc1ccccc1Oc1ccc(N2CC[C@H](Oc3ncccc3Cl)C2)c(CO)c1.Cl.Clc1cccnc1O[C@H]1CCNC1.O=Cc1cc(Br)ccc1F.O=Cc1cc(Br)ccc1N1CC[C@H](Oc2ncccc2Cl)C1.OCc1cc(Br)ccc1N1CC[C@H](Oc2ncccc2Cl)C1.[B].[H-].[Na+]
InChIInChI=1S/C23H23ClN2O4.C16H16BrClN2O2.C16H14BrClN2O2.C9H11ClN2O.C7H4BrFO.C7H8O2.B.ClH.Na.H/c1-28-21-6-2-3-7-22(21)29-17-8-9-20(16(13-17)15-27)26-12-10-18(14-26)30-23-19(24)5-4-11-25-23;2*17-12-3-4-15(11(8-12)10-21)20-7-5-13(9-20)22-16-14(18)2-1-6-19-16;10-8-2-1-4-12-9(8)13-7-3-5-11-6-7;8-6-1-2-7(9)5(3-6)4-10;1-9-7-5-3-2-4-6(7)8;;;;/h2-9,11,13,18,27H,10,12,14-15H2,1H3;1-4,6,8,13,21H,5,7,9-10H2;1-4,6,8,10,13H,5,7,9H2;1-2,4,7,11H,3,5-6H2;1-4H;2-5,8H,1H3;;1H;;/q;;;;;;;;+1;-1/t18-;2*13-;7-;;;;;;/m0000....../s1
InChIKeyLSUUJDQXIWFPPZ-QSYKUKBZSA-N
XLogP14.74
TPSA232.75 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds19
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001789.30
LogP ≤ 514.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 167618829?
The IUPAC name of CID 167618829 (CID 167618829) is not available.
What is the SMILES notation for CID 167618829?
The canonical SMILES for CID 167618829 is COc1ccccc1O.COc1ccccc1Oc1ccc(N2CC[C@H](Oc3ncccc3Cl)C2)c(CO)c1.Cl.Clc1cccnc1O[C@H]1CCNC1.O=Cc1cc(Br)ccc1F.O=Cc1cc(Br)ccc1N1CC[C@H](Oc2ncccc2Cl)C1.OCc1cc(Br)ccc1N1CC[C@H](Oc2ncccc2Cl)C1.[B].[H-].[Na+].
What is the InChIKey of CID 167618829?
The InChIKey is LSUUJDQXIWFPPZ-QSYKUKBZSA-N. The full InChI is InChI=1S/C23H23ClN2O4.C16H16BrClN2O2.C16H14BrClN2O2.C9H11ClN2O.C7H4BrFO.C7H8O2.B.ClH.Na.H/c1-28-21-6-2-3-7-22(21)29-17-8-9-20(16(13-17)15-27)26-12-10-18(14-26)30-23-19(24)5-4-11-25-23;2*17-12-3-4-15(11(8-12)10-21)20-7-5-13(9-20)22-16-14(18)2-1-6-19-16;10-8-2-1-4-12-9(8)13-7-3-5-11-6-7;8-6-1-2-7(9)5(3-6)4-10;1-9-7-5-3-2-4-6(7)8;;;;/h2-9,11,13,18,27H,10,12,14-15H2,1H3;1-4,6,8,13,21H,5,7,9-10H2;1-4,6,8,10,13H,5,7,9H2;1-2,4,7,11H,3,5-6H2;1-4H;2-5,8H,1H3;;1H;;/q;;;;;;;;+1;-1/t18-;2*13-;7-;;;;;;/m0000....../s1.
What are the key properties of CID 167618829?
CID 167618829 has a molecular weight of 1789.30 g/mol, XLogP of 14.74, 19 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167618829 is sourced from PubChem (CID 167618829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).