CID 176942775

C34H42BF4N4O2 — CID 176942775

IUPAC—
SMILESC=C(OC(F)(F)F)/C(F)=C(N)/C(=C\C)C(=C)N1CCc2c(c(CCC)nn2-c2ccc(C3CC3)cc2O)C1CC.[B]=C(C)C=C
InChIInChI=1S/C30H36F4N4O2.C4H6B/c1-6-9-22-27-23(8-3)37(17(4)21(7-2)29(35)28(31)18(5)40-30(32,33)34)15-14-25(27)38(36-22)24-13-12-20(16-26(24)39)19-10-11-19;1-3-4(2)5/h7,12-13,16,19,23,39H,4-6,8-11,14-15,35H2,1-3H3;3H,1H2,2H3/b21-7-,29-28-;
InChIKeyYQGWWFILRPJBNU-LHCLIWLDSA-N
MW625.54 g/mol
LogP7.90
Rot. Bonds11

About CID 176942775

CID 176942775 (PubChem CID 176942775) has the molecular formula C34H42BF4N4O2 and a molecular weight of 625.54 g/mol.

Molecular Properties

Compound NameCID 176942775
PubChem CID176942775
Molecular FormulaC34H42BF4N4O2
Molecular Weight625.54 g/mol
Exact Mass625.33
IUPAC Name—
SMILESC=C(OC(F)(F)F)/C(F)=C(N)/C(=C\C)C(=C)N1CCc2c(c(CCC)nn2-c2ccc(C3CC3)cc2O)C1CC.[B]=C(C)C=C
InChIInChI=1S/C30H36F4N4O2.C4H6B/c1-6-9-22-27-23(8-3)37(17(4)21(7-2)29(35)28(31)18(5)40-30(32,33)34)15-14-25(27)38(36-22)24-13-12-20(16-26(24)39)19-10-11-19;1-3-4(2)5/h7,12-13,16,19,23,39H,4-6,8-11,14-15,35H2,1-3H3;3H,1H2,2H3/b21-7-,29-28-;
InChIKeyYQGWWFILRPJBNU-LHCLIWLDSA-N
XLogP7.90
TPSA76.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.54
LogP ≤ 57.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 176942775?
The IUPAC name of CID 176942775 (CID 176942775) is not available.
What is the SMILES notation for CID 176942775?
The canonical SMILES for CID 176942775 is C=C(OC(F)(F)F)/C(F)=C(N)/C(=C\C)C(=C)N1CCc2c(c(CCC)nn2-c2ccc(C3CC3)cc2O)C1CC.[B]=C(C)C=C.
What is the InChIKey of CID 176942775?
The InChIKey is YQGWWFILRPJBNU-LHCLIWLDSA-N. The full InChI is InChI=1S/C30H36F4N4O2.C4H6B/c1-6-9-22-27-23(8-3)37(17(4)21(7-2)29(35)28(31)18(5)40-30(32,33)34)15-14-25(27)38(36-22)24-13-12-20(16-26(24)39)19-10-11-19;1-3-4(2)5/h7,12-13,16,19,23,39H,4-6,8-11,14-15,35H2,1-3H3;3H,1H2,2H3/b21-7-,29-28-;.
What are the key properties of CID 176942775?
CID 176942775 has a molecular weight of 625.54 g/mol, XLogP of 7.90, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176942775 is sourced from PubChem (CID 176942775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).