CID 159055304

C79H74BF12N8NaO2P — CID 159055304

IUPAC—
SMILESC.CC(=O)c1ccc(Cc2ccc(C(F)(F)F)cc2)nc1.CC(N)c1ccc(Cc2ccc(C(F)(F)F)cc2)nc1.CC(N=[N+]=[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.C15H13F3N4.C15H15F3N2.C15H14F3NO.C15H12F3NO.CH4.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;1-10(21-22-19)12-4-7-14(20-9-12)8-11-2-5-13(6-3-11)15(16,17)18;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;2-7,9-10H,8H2,1H3;2-7,9-10H,8,19H2,1H3;2-7,9-10,20H,8H2,1H3;2-7,9H,8H2,1H3;1H4;;;/q;;;;;;;+1;-1
InChIKeyKCTUERLORWUJPF-UHFFFAOYSA-N
MW1460.27 g/mol
LogP17.23
Rot. Bonds16

About CID 159055304

CID 159055304 (PubChem CID 159055304) has the molecular formula C79H74BF12N8NaO2P and a molecular weight of 1460.27 g/mol.

Molecular Properties

Compound NameCID 159055304
PubChem CID159055304
Molecular FormulaC79H74BF12N8NaO2P
Molecular Weight1460.27 g/mol
Exact Mass1459.55
IUPAC Name—
SMILESC.CC(=O)c1ccc(Cc2ccc(C(F)(F)F)cc2)nc1.CC(N)c1ccc(Cc2ccc(C(F)(F)F)cc2)nc1.CC(N=[N+]=[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.C15H13F3N4.C15H15F3N2.C15H14F3NO.C15H12F3NO.CH4.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;1-10(21-22-19)12-4-7-14(20-9-12)8-11-2-5-13(6-3-11)15(16,17)18;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;2-7,9-10H,8H2,1H3;2-7,9-10H,8,19H2,1H3;2-7,9-10,20H,8H2,1H3;2-7,9H,8H2,1H3;1H4;;;/q;;;;;;;+1;-1
InChIKeyKCTUERLORWUJPF-UHFFFAOYSA-N
XLogP17.23
TPSA163.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms104
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001460.27
LogP ≤ 517.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'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 159055304?
The IUPAC name of CID 159055304 (CID 159055304) is not available.
What is the SMILES notation for CID 159055304?
The canonical SMILES for CID 159055304 is C.CC(=O)c1ccc(Cc2ccc(C(F)(F)F)cc2)nc1.CC(N)c1ccc(Cc2ccc(C(F)(F)F)cc2)nc1.CC(N=[N+]=[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 159055304?
The InChIKey is KCTUERLORWUJPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15P.C15H13F3N4.C15H15F3N2.C15H14F3NO.C15H12F3NO.CH4.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;1-10(21-22-19)12-4-7-14(20-9-12)8-11-2-5-13(6-3-11)15(16,17)18;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;2-7,9-10H,8H2,1H3;2-7,9-10H,8,19H2,1H3;2-7,9-10,20H,8H2,1H3;2-7,9H,8H2,1H3;1H4;;;/q;;;;;;;+1;-1.
What are the key properties of CID 159055304?
CID 159055304 has a molecular weight of 1460.27 g/mol, XLogP of 17.23, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159055304 is sourced from PubChem (CID 159055304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).