CID 158775662

C57H73BCl2F6N16NaO13 — CID 158775662

IUPAC—
SMILESCC(=O)OOC(C)=O.Cc1c(C=O)cnn1C.Cc1c(CNC2CCC(CNc3nc(NCc4ccccc4OC(F)(F)F)ncc3[N+](=O)[O-])CC2)cnn1C.ClCCl.NC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1.[B-]OC(C)=O.[Na+]
InChIInChI=1S/C25H31F3N8O3.C19H23F3N6O3.C6H8N2O.C4H6O4.C2H3BO2.CH2Cl2.Na/c1-16-19(14-33-35(16)2)13-29-20-9-7-17(8-10-20)11-30-23-21(36(37)38)15-32-24(34-23)31-12-18-5-3-4-6-22(18)39-25(26,27)28;20-19(21,22)31-16-4-2-1-3-13(16)10-25-18-26-11-15(28(29)30)17(27-18)24-9-12-5-7-14(23)8-6-12;1-5-6(4-9)3-7-8(5)2;1-3(5)7-8-4(2)6;1-2(4)5-3;2-1-3;/h3-6,14-15,17,20,29H,7-13H2,1-2H3,(H2,30,31,32,34);1-4,11-12,14H,5-10,23H2,(H2,24,25,26,27);3-4H,1-2H3;1-2H3;1H3;1H2;/q;;;;-1;;+1
InChIKeyIEAPZCKVUQOLDZ-UHFFFAOYSA-N
MW1409.01 g/mol
LogP7.15
Rot. Bonds20

About CID 158775662

CID 158775662 (PubChem CID 158775662) has the molecular formula C57H73BCl2F6N16NaO13 and a molecular weight of 1409.01 g/mol.

Molecular Properties

Compound NameCID 158775662
PubChem CID158775662
Molecular FormulaC57H73BCl2F6N16NaO13
Molecular Weight1409.01 g/mol
Exact Mass1407.48
IUPAC Name—
SMILESCC(=O)OOC(C)=O.Cc1c(C=O)cnn1C.Cc1c(CNC2CCC(CNc3nc(NCc4ccccc4OC(F)(F)F)ncc3[N+](=O)[O-])CC2)cnn1C.ClCCl.NC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1.[B-]OC(C)=O.[Na+]
InChIInChI=1S/C25H31F3N8O3.C19H23F3N6O3.C6H8N2O.C4H6O4.C2H3BO2.CH2Cl2.Na/c1-16-19(14-33-35(16)2)13-29-20-9-7-17(8-10-20)11-30-23-21(36(37)38)15-32-24(34-23)31-12-18-5-3-4-6-22(18)39-25(26,27)28;20-19(21,22)31-16-4-2-1-3-13(16)10-25-18-26-11-15(28(29)30)17(27-18)24-9-12-5-7-14(23)8-6-12;1-5-6(4-9)3-7-8(5)2;1-3(5)7-8-4(2)6;1-2(4)5-3;2-1-3;/h3-6,14-15,17,20,29H,7-13H2,1-2H3,(H2,30,31,32,34);1-4,11-12,14H,5-10,23H2,(H2,24,25,26,27);3-4H,1-2H3;1-2H3;1H3;1H2;/q;;;;-1;;+1
InChIKeyIEAPZCKVUQOLDZ-UHFFFAOYSA-N
XLogP7.15
TPSA374.08 Ų
H-Bond Donors6
H-Bond Acceptors27
Rotatable Bonds20
Heavy Atoms96
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001409.01
LogP ≤ 57.15
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 158775662?
The IUPAC name of CID 158775662 (CID 158775662) is not available.
What is the SMILES notation for CID 158775662?
The canonical SMILES for CID 158775662 is CC(=O)OOC(C)=O.Cc1c(C=O)cnn1C.Cc1c(CNC2CCC(CNc3nc(NCc4ccccc4OC(F)(F)F)ncc3[N+](=O)[O-])CC2)cnn1C.ClCCl.NC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1.[B-]OC(C)=O.[Na+].
What is the InChIKey of CID 158775662?
The InChIKey is IEAPZCKVUQOLDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N8O3.C19H23F3N6O3.C6H8N2O.C4H6O4.C2H3BO2.CH2Cl2.Na/c1-16-19(14-33-35(16)2)13-29-20-9-7-17(8-10-20)11-30-23-21(36(37)38)15-32-24(34-23)31-12-18-5-3-4-6-22(18)39-25(26,27)28;20-19(21,22)31-16-4-2-1-3-13(16)10-25-18-26-11-15(28(29)30)17(27-18)24-9-12-5-7-14(23)8-6-12;1-5-6(4-9)3-7-8(5)2;1-3(5)7-8-4(2)6;1-2(4)5-3;2-1-3;/h3-6,14-15,17,20,29H,7-13H2,1-2H3,(H2,30,31,32,34);1-4,11-12,14H,5-10,23H2,(H2,24,25,26,27);3-4H,1-2H3;1-2H3;1H3;1H2;/q;;;;-1;;+1.
What are the key properties of CID 158775662?
CID 158775662 has a molecular weight of 1409.01 g/mol, XLogP of 7.15, 20 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158775662 is sourced from PubChem (CID 158775662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).