CID 162059819

C80H80BF12N6NaO2P — CID 162059819

IUPAC—
SMILESC.C.CC(=O)c1ccc(Cc2ccc(C(F)(F)F)cc2)nc1.CC(N)c1ccc(Cc2ccc(C(F)(F)F)cc2)nc1.CC(N)c1ccc(Cc2ccc(C(F)(F)F)cc2)nc1.CC(O)c1ccc(Cc2ccc(C(F)(F)F)cc2)nc1.[B].[H-].[Na+].c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15P.2C15H15F3N2.C15H14F3NO.C15H12F3NO.2CH4.B.Na.H/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*1-10(19)12-4-7-14(20-9-12)8-11-2-5-13(6-3-11)15(16,17)18;2*1-10(20)12-4-7-14(19-9-12)8-11-2-5-13(6-3-11)15(16,17)18;;;;;/h1-15H;2*2-7,9-10H,8,19H2,1H3;2-7,9-10,20H,8H2,1H3;2-7,9H,8H2,1H3;2*1H4;;;/q;;;;;;;;+1;-1
InChIKeyJATVJBYRHJUMNS-UHFFFAOYSA-N
MW1450.31 g/mol
LogP16.51
Rot. Bonds15

About CID 162059819

CID 162059819 (PubChem CID 162059819) has the molecular formula C80H80BF12N6NaO2P and a molecular weight of 1450.31 g/mol.

Molecular Properties

Compound NameCID 162059819
PubChem CID162059819
Molecular FormulaC80H80BF12N6NaO2P
Molecular Weight1450.31 g/mol
Exact Mass1449.59
IUPAC Name—
SMILESC.C.CC(=O)c1ccc(Cc2ccc(C(F)(F)F)cc2)nc1.CC(N)c1ccc(Cc2ccc(C(F)(F)F)cc2)nc1.CC(N)c1ccc(Cc2ccc(C(F)(F)F)cc2)nc1.CC(O)c1ccc(Cc2ccc(C(F)(F)F)cc2)nc1.[B].[H-].[Na+].c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15P.2C15H15F3N2.C15H14F3NO.C15H12F3NO.2CH4.B.Na.H/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*1-10(19)12-4-7-14(20-9-12)8-11-2-5-13(6-3-11)15(16,17)18;2*1-10(20)12-4-7-14(19-9-12)8-11-2-5-13(6-3-11)15(16,17)18;;;;;/h1-15H;2*2-7,9-10H,8,19H2,1H3;2-7,9-10,20H,8H2,1H3;2-7,9H,8H2,1H3;2*1H4;;;/q;;;;;;;;+1;-1
InChIKeyJATVJBYRHJUMNS-UHFFFAOYSA-N
XLogP16.51
TPSA140.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms103
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001450.31
LogP ≤ 516.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 162059819?
The IUPAC name of CID 162059819 (CID 162059819) is not available.
What is the SMILES notation for CID 162059819?
The canonical SMILES for CID 162059819 is C.C.CC(=O)c1ccc(Cc2ccc(C(F)(F)F)cc2)nc1.CC(N)c1ccc(Cc2ccc(C(F)(F)F)cc2)nc1.CC(N)c1ccc(Cc2ccc(C(F)(F)F)cc2)nc1.CC(O)c1ccc(Cc2ccc(C(F)(F)F)cc2)nc1.[B].[H-].[Na+].c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of CID 162059819?
The InChIKey is JATVJBYRHJUMNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15P.2C15H15F3N2.C15H14F3NO.C15H12F3NO.2CH4.B.Na.H/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*1-10(19)12-4-7-14(20-9-12)8-11-2-5-13(6-3-11)15(16,17)18;2*1-10(20)12-4-7-14(19-9-12)8-11-2-5-13(6-3-11)15(16,17)18;;;;;/h1-15H;2*2-7,9-10H,8,19H2,1H3;2-7,9-10,20H,8H2,1H3;2-7,9H,8H2,1H3;2*1H4;;;/q;;;;;;;;+1;-1.
What are the key properties of CID 162059819?
CID 162059819 has a molecular weight of 1450.31 g/mol, XLogP of 16.51, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162059819 is sourced from PubChem (CID 162059819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).