CID 158245305

C48H53BF6N18NaO7 — CID 158245305

IUPAC—
SMILESCC(=O)OOC(C)=O.CC1C(c2cn[nH]c2)N(CCO)C(C)CN1c1ccnc(-c2cnc3cnc(C(F)(F)F)cn23)n1.CC1CN(c2ccnc(-c3cnc4cnc(C(F)(F)F)cn34)n2)C(C)C(c2cn[nH]c2)N1.[B-]OC(C)=O.[Na+]
InChIInChI=1S/C22H24F3N9O.C20H20F3N9.C4H6O4.C2H3BO2.Na/c1-13-11-33(14(2)20(32(13)5-6-35)15-7-29-30-8-15)18-3-4-26-21(31-18)16-9-28-19-10-27-17(12-34(16)19)22(23,24)25;1-11-9-31(12(2)18(29-11)13-5-27-28-6-13)16-3-4-24-19(30-16)14-7-26-17-8-25-15(10-32(14)17)20(21,22)23;1-3(5)7-8-4(2)6;1-2(4)5-3;/h3-4,7-10,12-14,20,35H,5-6,11H2,1-2H3,(H,29,30);3-8,10-12,18,29H,9H2,1-2H3,(H,27,28);1-2H3;1H3;/q;;;-1;+1
InChIKeyYUWJBOMNQYECPT-UHFFFAOYSA-N
MW1141.86 g/mol
LogP2.08
Rot. Bonds8

About CID 158245305

CID 158245305 (PubChem CID 158245305) has the molecular formula C48H53BF6N18NaO7 and a molecular weight of 1141.86 g/mol.

Molecular Properties

Compound NameCID 158245305
PubChem CID158245305
Molecular FormulaC48H53BF6N18NaO7
Molecular Weight1141.86 g/mol
Exact Mass1141.42
IUPAC Name—
SMILESCC(=O)OOC(C)=O.CC1C(c2cn[nH]c2)N(CCO)C(C)CN1c1ccnc(-c2cnc3cnc(C(F)(F)F)cn23)n1.CC1CN(c2ccnc(-c3cnc4cnc(C(F)(F)F)cn34)n2)C(C)C(c2cn[nH]c2)N1.[B-]OC(C)=O.[Na+]
InChIInChI=1S/C22H24F3N9O.C20H20F3N9.C4H6O4.C2H3BO2.Na/c1-13-11-33(14(2)20(32(13)5-6-35)15-7-29-30-8-15)18-3-4-26-21(31-18)16-9-28-19-10-27-17(12-34(16)19)22(23,24)25;1-11-9-31(12(2)18(29-11)13-5-27-28-6-13)16-3-4-24-19(30-16)14-7-26-17-8-25-15(10-32(14)17)20(21,22)23;1-3(5)7-8-4(2)6;1-2(4)5-3;/h3-4,7-10,12-14,20,35H,5-6,11H2,1-2H3,(H,29,30);3-8,10-12,18,29H,9H2,1-2H3,(H,27,28);1-2H3;1H3;/q;;;-1;+1
InChIKeyYUWJBOMNQYECPT-UHFFFAOYSA-N
XLogP2.08
TPSA290.18 Ų
H-Bond Donors4
H-Bond Acceptors23
Rotatable Bonds8
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001141.86
LogP ≤ 52.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158245305?
The IUPAC name of CID 158245305 (CID 158245305) is not available.
What is the SMILES notation for CID 158245305?
The canonical SMILES for CID 158245305 is CC(=O)OOC(C)=O.CC1C(c2cn[nH]c2)N(CCO)C(C)CN1c1ccnc(-c2cnc3cnc(C(F)(F)F)cn23)n1.CC1CN(c2ccnc(-c3cnc4cnc(C(F)(F)F)cn34)n2)C(C)C(c2cn[nH]c2)N1.[B-]OC(C)=O.[Na+].
What is the InChIKey of CID 158245305?
The InChIKey is YUWJBOMNQYECPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N9O.C20H20F3N9.C4H6O4.C2H3BO2.Na/c1-13-11-33(14(2)20(32(13)5-6-35)15-7-29-30-8-15)18-3-4-26-21(31-18)16-9-28-19-10-27-17(12-34(16)19)22(23,24)25;1-11-9-31(12(2)18(29-11)13-5-27-28-6-13)16-3-4-24-19(30-16)14-7-26-17-8-25-15(10-32(14)17)20(21,22)23;1-3(5)7-8-4(2)6;1-2(4)5-3;/h3-4,7-10,12-14,20,35H,5-6,11H2,1-2H3,(H,29,30);3-8,10-12,18,29H,9H2,1-2H3,(H,27,28);1-2H3;1H3;/q;;;-1;+1.
What are the key properties of CID 158245305?
CID 158245305 has a molecular weight of 1141.86 g/mol, XLogP of 2.08, 8 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158245305 is sourced from PubChem (CID 158245305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).