CID 159824176

C64H84BF3N6NaO15 — CID 159824176

IUPAC—
SMILESC=O.CC(=O)O.CC(=O)OOC(C)=O.COc1cc(C)[nH]c(=O)c1CCC(=O)c1c(C)n(C(C)C2CCN(C)CC2C(F)(F)F)c2ccccc12.COc1cc(C)[nH]c(=O)c1CCC(=O)c1c(C)n(C(C)C2CCNCC2C)c2ccccc12.[B-]OC(C)=O.[Na+]
InChIInChI=1S/C28H34F3N3O3.C27H35N3O3.C4H6O4.C2H3BO2.C2H4O2.CH2O.Na/c1-16-14-25(37-5)21(27(36)32-16)10-11-24(35)26-18(3)34(23-9-7-6-8-20(23)26)17(2)19-12-13-33(4)15-22(19)28(29,30)31;1-16-15-28-13-12-20(16)18(3)30-19(4)26(21-8-6-7-9-23(21)30)24(31)11-10-22-25(33-5)14-17(2)29-27(22)32;1-3(5)7-8-4(2)6;1-2(4)5-3;1-2(3)4;1-2;/h6-9,14,17,19,22H,10-13,15H2,1-5H3,(H,32,36);6-9,14,16,18,20,28H,10-13,15H2,1-5H3,(H,29,32);1-2H3;1H3;1H3,(H,3,4);1H2;/q;;;-1;;;+1
InChIKeyQNEMKPTVOLNZGN-UHFFFAOYSA-N
MW1268.20 g/mol
LogP6.61
Rot. Bonds14

About CID 159824176

CID 159824176 (PubChem CID 159824176) has the molecular formula C64H84BF3N6NaO15 and a molecular weight of 1268.20 g/mol.

Molecular Properties

Compound NameCID 159824176
PubChem CID159824176
Molecular FormulaC64H84BF3N6NaO15
Molecular Weight1268.20 g/mol
Exact Mass1267.59
IUPAC Name—
SMILESC=O.CC(=O)O.CC(=O)OOC(C)=O.COc1cc(C)[nH]c(=O)c1CCC(=O)c1c(C)n(C(C)C2CCN(C)CC2C(F)(F)F)c2ccccc12.COc1cc(C)[nH]c(=O)c1CCC(=O)c1c(C)n(C(C)C2CCNCC2C)c2ccccc12.[B-]OC(C)=O.[Na+]
InChIInChI=1S/C28H34F3N3O3.C27H35N3O3.C4H6O4.C2H3BO2.C2H4O2.CH2O.Na/c1-16-14-25(37-5)21(27(36)32-16)10-11-24(35)26-18(3)34(23-9-7-6-8-20(23)26)17(2)19-12-13-33(4)15-22(19)28(29,30)31;1-16-15-28-13-12-20(16)18(3)30-19(4)26(21-8-6-7-9-23(21)30)24(31)11-10-22-25(33-5)14-17(2)29-27(22)32;1-3(5)7-8-4(2)6;1-2(4)5-3;1-2(3)4;1-2;/h6-9,14,17,19,22H,10-13,15H2,1-5H3,(H,32,36);6-9,14,16,18,20,28H,10-13,15H2,1-5H3,(H,29,32);1-2H3;1H3;1H3,(H,3,4);1H2;/q;;;-1;;;+1
InChIKeyQNEMKPTVOLNZGN-UHFFFAOYSA-N
XLogP6.61
TPSA276.72 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds14
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001268.20
LogP ≤ 56.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

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'}

Analyze CID 159824176 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 159824176?
The IUPAC name of CID 159824176 (CID 159824176) is not available.
What is the SMILES notation for CID 159824176?
The canonical SMILES for CID 159824176 is C=O.CC(=O)O.CC(=O)OOC(C)=O.COc1cc(C)[nH]c(=O)c1CCC(=O)c1c(C)n(C(C)C2CCN(C)CC2C(F)(F)F)c2ccccc12.COc1cc(C)[nH]c(=O)c1CCC(=O)c1c(C)n(C(C)C2CCNCC2C)c2ccccc12.[B-]OC(C)=O.[Na+].
What is the InChIKey of CID 159824176?
The InChIKey is QNEMKPTVOLNZGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F3N3O3.C27H35N3O3.C4H6O4.C2H3BO2.C2H4O2.CH2O.Na/c1-16-14-25(37-5)21(27(36)32-16)10-11-24(35)26-18(3)34(23-9-7-6-8-20(23)26)17(2)19-12-13-33(4)15-22(19)28(29,30)31;1-16-15-28-13-12-20(16)18(3)30-19(4)26(21-8-6-7-9-23(21)30)24(31)11-10-22-25(33-5)14-17(2)29-27(22)32;1-3(5)7-8-4(2)6;1-2(4)5-3;1-2(3)4;1-2;/h6-9,14,17,19,22H,10-13,15H2,1-5H3,(H,32,36);6-9,14,16,18,20,28H,10-13,15H2,1-5H3,(H,29,32);1-2H3;1H3;1H3,(H,3,4);1H2;/q;;;-1;;;+1.
What are the key properties of CID 159824176?
CID 159824176 has a molecular weight of 1268.20 g/mol, XLogP of 6.61, 14 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159824176 is sourced from PubChem (CID 159824176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).