CID 158977676

C74H66BF12N12NaO2P — CID 158977676

IUPAC—
SMILESCC(=O)c1ccc(Nc2ccc(C(F)(F)F)cc2)nc1.CC(N)c1ccc(Nc2ccc(C(F)(F)F)cc2)nc1.CC(N=[N+]=[N-])c1ccc(Nc2ccc(C(F)(F)F)cc2)nc1.CC(O)c1ccc(Nc2ccc(C(F)(F)F)cc2)nc1.[B].[H-].[Na+].c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15P.C14H12F3N5.C14H14F3N3.C14H13F3N2O.C14H11F3N2O.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;1-9(21-22-18)10-2-7-13(19-8-10)20-12-5-3-11(4-6-12)14(15,16)17;1-9(18)10-2-7-13(19-8-10)20-12-5-3-11(4-6-12)14(15,16)17;2*1-9(20)10-2-7-13(18-8-10)19-12-5-3-11(4-6-12)14(15,16)17;;;/h1-15H;2-9H,1H3,(H,19,20);2-9H,18H2,1H3,(H,19,20);2-9,20H,1H3,(H,18,19);2-8H,1H3,(H,18,19);;;/q;;;;;;+1;-1
InChIKeySOISPECADVSWPJ-UHFFFAOYSA-N
MW1448.18 g/mol
LogP17.20
Rot. Bonds16

About CID 158977676

CID 158977676 (PubChem CID 158977676) has the molecular formula C74H66BF12N12NaO2P and a molecular weight of 1448.18 g/mol.

Molecular Properties

Compound NameCID 158977676
PubChem CID158977676
Molecular FormulaC74H66BF12N12NaO2P
Molecular Weight1448.18 g/mol
Exact Mass1447.50
IUPAC Name—
SMILESCC(=O)c1ccc(Nc2ccc(C(F)(F)F)cc2)nc1.CC(N)c1ccc(Nc2ccc(C(F)(F)F)cc2)nc1.CC(N=[N+]=[N-])c1ccc(Nc2ccc(C(F)(F)F)cc2)nc1.CC(O)c1ccc(Nc2ccc(C(F)(F)F)cc2)nc1.[B].[H-].[Na+].c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15P.C14H12F3N5.C14H14F3N3.C14H13F3N2O.C14H11F3N2O.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;1-9(21-22-18)10-2-7-13(19-8-10)20-12-5-3-11(4-6-12)14(15,16)17;1-9(18)10-2-7-13(19-8-10)20-12-5-3-11(4-6-12)14(15,16)17;2*1-9(20)10-2-7-13(18-8-10)19-12-5-3-11(4-6-12)14(15,16)17;;;/h1-15H;2-9H,1H3,(H,19,20);2-9H,18H2,1H3,(H,19,20);2-9,20H,1H3,(H,18,19);2-8H,1H3,(H,18,19);;;/q;;;;;;+1;-1
InChIKeySOISPECADVSWPJ-UHFFFAOYSA-N
XLogP17.20
TPSA211.76 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms103
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001448.18
LogP ≤ 517.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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 158977676?
The IUPAC name of CID 158977676 (CID 158977676) is not available.
What is the SMILES notation for CID 158977676?
The canonical SMILES for CID 158977676 is CC(=O)c1ccc(Nc2ccc(C(F)(F)F)cc2)nc1.CC(N)c1ccc(Nc2ccc(C(F)(F)F)cc2)nc1.CC(N=[N+]=[N-])c1ccc(Nc2ccc(C(F)(F)F)cc2)nc1.CC(O)c1ccc(Nc2ccc(C(F)(F)F)cc2)nc1.[B].[H-].[Na+].c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of CID 158977676?
The InChIKey is SOISPECADVSWPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15P.C14H12F3N5.C14H14F3N3.C14H13F3N2O.C14H11F3N2O.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;1-9(21-22-18)10-2-7-13(19-8-10)20-12-5-3-11(4-6-12)14(15,16)17;1-9(18)10-2-7-13(19-8-10)20-12-5-3-11(4-6-12)14(15,16)17;2*1-9(20)10-2-7-13(18-8-10)19-12-5-3-11(4-6-12)14(15,16)17;;;/h1-15H;2-9H,1H3,(H,19,20);2-9H,18H2,1H3,(H,19,20);2-9,20H,1H3,(H,18,19);2-8H,1H3,(H,18,19);;;/q;;;;;;+1;-1.
What are the key properties of CID 158977676?
CID 158977676 has a molecular weight of 1448.18 g/mol, XLogP of 17.20, 16 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158977676 is sourced from PubChem (CID 158977676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).