CID 167677825

C70H71BClF3N12NaO10 — CID 167677825

IUPAC—
SMILESCCc1cncnc1Cl.CCc1cncnc1Oc1ccc(C2CCN(C(=O)c3ccc(F)cn3)C2)c(C=O)c1.CCc1cncnc1Oc1ccc(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/C23H23FN4O3.C23H21FN4O3.C17H15FN2O3.C6H7ClN2.CH4O.B.Na.H/c2*1-2-15-10-25-14-27-22(15)31-19-4-5-20(17(9-19)13-29)16-7-8-28(12-16)23(30)21-6-3-18(24)11-26-21;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;1-2-5-3-8-4-9-6(5)7;1-2;;;/h3-6,9-11,14,16,29H,2,7-8,12-13H2,1H3;3-6,9-11,13-14,16H,2,7-8,12H2,1H3;1-4,7-8,10-11,22H,5-6,9H2;3-4H,2H2,1H3;2H,1H3;;;/q;;;;;;+1;-1
InChIKeyQJLLALPPNARWPZ-UHFFFAOYSA-N
MW1366.66 g/mol
LogP7.70
Rot. Bonds16

About CID 167677825

CID 167677825 (PubChem CID 167677825) has the molecular formula C70H71BClF3N12NaO10 and a molecular weight of 1366.66 g/mol.

Molecular Properties

Compound NameCID 167677825
PubChem CID167677825
Molecular FormulaC70H71BClF3N12NaO10
Molecular Weight1366.66 g/mol
Exact Mass1365.50
IUPAC Name—
SMILESCCc1cncnc1Cl.CCc1cncnc1Oc1ccc(C2CCN(C(=O)c3ccc(F)cn3)C2)c(C=O)c1.CCc1cncnc1Oc1ccc(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/C23H23FN4O3.C23H21FN4O3.C17H15FN2O3.C6H7ClN2.CH4O.B.Na.H/c2*1-2-15-10-25-14-27-22(15)31-19-4-5-20(17(9-19)13-29)16-7-8-28(12-16)23(30)21-6-3-18(24)11-26-21;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;1-2-5-3-8-4-9-6(5)7;1-2;;;/h3-6,9-11,14,16,29H,2,7-8,12-13H2,1H3;3-6,9-11,13-14,16H,2,7-8,12H2,1H3;1-4,7-8,10-11,22H,5-6,9H2;3-4H,2H2,1H3;2H,1H3;;;/q;;;;;;+1;-1
InChIKeyQJLLALPPNARWPZ-UHFFFAOYSA-N
XLogP7.70
TPSA290.23 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds16
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001366.66
LogP ≤ 57.70
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 167677825?
The IUPAC name of CID 167677825 (CID 167677825) is not available.
What is the SMILES notation for CID 167677825?
The canonical SMILES for CID 167677825 is CCc1cncnc1Cl.CCc1cncnc1Oc1ccc(C2CCN(C(=O)c3ccc(F)cn3)C2)c(C=O)c1.CCc1cncnc1Oc1ccc(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 167677825?
The InChIKey is QJLLALPPNARWPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O3.C23H21FN4O3.C17H15FN2O3.C6H7ClN2.CH4O.B.Na.H/c2*1-2-15-10-25-14-27-22(15)31-19-4-5-20(17(9-19)13-29)16-7-8-28(12-16)23(30)21-6-3-18(24)11-26-21;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;1-2-5-3-8-4-9-6(5)7;1-2;;;/h3-6,9-11,14,16,29H,2,7-8,12-13H2,1H3;3-6,9-11,13-14,16H,2,7-8,12H2,1H3;1-4,7-8,10-11,22H,5-6,9H2;3-4H,2H2,1H3;2H,1H3;;;/q;;;;;;+1;-1.
What are the key properties of CID 167677825?
CID 167677825 has a molecular weight of 1366.66 g/mol, XLogP of 7.70, 16 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167677825 is sourced from PubChem (CID 167677825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).