CID 167652780

C70H68BCl4F3N12NaO10 — CID 167652780

IUPAC—
SMILESCCc1c(Cl)ncnc1Cl.CCc1c(Cl)ncnc1Oc1ccc(C2CCN(C(=O)c3ccc(F)cn3)C2)c(C=O)c1.CCc1c(Cl)ncnc1Oc1ccc(C2CCN(C(=O)c3ccc(F)cn3)C2)c(CO)c1.CO.O=Cc1cc(O)ccc1C1CCN(C(=O)c2ccc(F)cn2)C1.[B].[H-].[Na+]
InChIInChI=1S/C23H22ClFN4O3.C23H20ClFN4O3.C17H15FN2O3.C6H6Cl2N2.CH4O.B.Na.H/c2*1-2-18-21(24)27-13-28-22(18)32-17-4-5-19(15(9-17)12-30)14-7-8-29(11-14)23(31)20-6-3-16(25)10-26-20;18-13-1-4-16(19-8-13)17(23)20-6-5-11(9-20)15-3-2-14(22)7-12(15)10-21;1-2-4-5(7)9-3-10-6(4)8;1-2;;;/h3-6,9-10,13-14,30H,2,7-8,11-12H2,1H3;3-6,9-10,12-14H,2,7-8,11H2,1H3;1-4,7-8,10-11,22H,5-6,9H2;3H,2H2,1H3;2H,1H3;;;/q;;;;;;+1;-1
InChIKeyVTZDOGLNUCBBKI-UHFFFAOYSA-N
MW1470.00 g/mol
LogP9.66
Rot. Bonds16

About CID 167652780

CID 167652780 (PubChem CID 167652780) has the molecular formula C70H68BCl4F3N12NaO10 and a molecular weight of 1470.00 g/mol.

Molecular Properties

Compound NameCID 167652780
PubChem CID167652780
Molecular FormulaC70H68BCl4F3N12NaO10
Molecular Weight1470.00 g/mol
Exact Mass1467.39
IUPAC Name—
SMILESCCc1c(Cl)ncnc1Cl.CCc1c(Cl)ncnc1Oc1ccc(C2CCN(C(=O)c3ccc(F)cn3)C2)c(C=O)c1.CCc1c(Cl)ncnc1Oc1ccc(C2CCN(C(=O)c3ccc(F)cn3)C2)c(CO)c1.CO.O=Cc1cc(O)ccc1C1CCN(C(=O)c2ccc(F)cn2)C1.[B].[H-].[Na+]
InChIInChI=1S/C23H22ClFN4O3.C23H20ClFN4O3.C17H15FN2O3.C6H6Cl2N2.CH4O.B.Na.H/c2*1-2-18-21(24)27-13-28-22(18)32-17-4-5-19(15(9-17)12-30)14-7-8-29(11-14)23(31)20-6-3-16(25)10-26-20;18-13-1-4-16(19-8-13)17(23)20-6-5-11(9-20)15-3-2-14(22)7-12(15)10-21;1-2-4-5(7)9-3-10-6(4)8;1-2;;;/h3-6,9-10,13-14,30H,2,7-8,11-12H2,1H3;3-6,9-10,12-14H,2,7-8,11H2,1H3;1-4,7-8,10-11,22H,5-6,9H2;3H,2H2,1H3;2H,1H3;;;/q;;;;;;+1;-1
InChIKeyVTZDOGLNUCBBKI-UHFFFAOYSA-N
XLogP9.66
TPSA290.23 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds16
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001470.00
LogP ≤ 59.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

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 167652780?
The IUPAC name of CID 167652780 (CID 167652780) is not available.
What is the SMILES notation for CID 167652780?
The canonical SMILES for CID 167652780 is CCc1c(Cl)ncnc1Cl.CCc1c(Cl)ncnc1Oc1ccc(C2CCN(C(=O)c3ccc(F)cn3)C2)c(C=O)c1.CCc1c(Cl)ncnc1Oc1ccc(C2CCN(C(=O)c3ccc(F)cn3)C2)c(CO)c1.CO.O=Cc1cc(O)ccc1C1CCN(C(=O)c2ccc(F)cn2)C1.[B].[H-].[Na+].
What is the InChIKey of CID 167652780?
The InChIKey is VTZDOGLNUCBBKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN4O3.C23H20ClFN4O3.C17H15FN2O3.C6H6Cl2N2.CH4O.B.Na.H/c2*1-2-18-21(24)27-13-28-22(18)32-17-4-5-19(15(9-17)12-30)14-7-8-29(11-14)23(31)20-6-3-16(25)10-26-20;18-13-1-4-16(19-8-13)17(23)20-6-5-11(9-20)15-3-2-14(22)7-12(15)10-21;1-2-4-5(7)9-3-10-6(4)8;1-2;;;/h3-6,9-10,13-14,30H,2,7-8,11-12H2,1H3;3-6,9-10,12-14H,2,7-8,11H2,1H3;1-4,7-8,10-11,22H,5-6,9H2;3H,2H2,1H3;2H,1H3;;;/q;;;;;;+1;-1.
What are the key properties of CID 167652780?
CID 167652780 has a molecular weight of 1470.00 g/mol, XLogP of 9.66, 16 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167652780 is sourced from PubChem (CID 167652780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).