CID 177201537

C29H21B2ClF8N8O2 — CID 177201537

IUPAC—
SMILES[B]C1([B])CC(O)(O)N=C2N(CC(F)(F)F)c3cc(/N=C(\N)c4cc(F)cc(C(F)(F)F)c4NN)c4c(c3N21)C(=C)NC4c1cc(F)ccc1Cl
InChIInChI=1S/C29H21B2ClF8N8O2/c1-10-19-20(22(43-10)13-4-11(33)2-3-16(13)32)17(44-24(41)14-5-12(34)6-15(21(14)46-42)29(38,39)40)7-18-23(19)48-25(47(18)9-27(35,36)37)45-28(49,50)8-26(48,30)31/h2-7,22,43,46,49-50H,1,8-9,42H2,(H2,41,44)
InChIKeyMXWSCFMIDXHNKP-UHFFFAOYSA-N
MW722.60 g/mol
LogP4.20
Rot. Bonds5

About CID 177201537

CID 177201537 (PubChem CID 177201537) has the molecular formula C29H21B2ClF8N8O2 and a molecular weight of 722.60 g/mol.

Molecular Properties

Compound NameCID 177201537
PubChem CID177201537
Molecular FormulaC29H21B2ClF8N8O2
Molecular Weight722.60 g/mol
Exact Mass722.15
IUPAC Name—
SMILES[B]C1([B])CC(O)(O)N=C2N(CC(F)(F)F)c3cc(/N=C(\N)c4cc(F)cc(C(F)(F)F)c4NN)c4c(c3N21)C(=C)NC4c1cc(F)ccc1Cl
InChIInChI=1S/C29H21B2ClF8N8O2/c1-10-19-20(22(43-10)13-4-11(33)2-3-16(13)32)17(44-24(41)14-5-12(34)6-15(21(14)46-42)29(38,39)40)7-18-23(19)48-25(47(18)9-27(35,36)37)45-28(49,50)8-26(48,30)31/h2-7,22,43,46,49-50H,1,8-9,42H2,(H2,41,44)
InChIKeyMXWSCFMIDXHNKP-UHFFFAOYSA-N
XLogP4.20
TPSA147.76 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.60
LogP ≤ 54.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 177201537?
The IUPAC name of CID 177201537 (CID 177201537) is not available.
What is the SMILES notation for CID 177201537?
The canonical SMILES for CID 177201537 is [B]C1([B])CC(O)(O)N=C2N(CC(F)(F)F)c3cc(/N=C(\N)c4cc(F)cc(C(F)(F)F)c4NN)c4c(c3N21)C(=C)NC4c1cc(F)ccc1Cl.
What is the InChIKey of CID 177201537?
The InChIKey is MXWSCFMIDXHNKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21B2ClF8N8O2/c1-10-19-20(22(43-10)13-4-11(33)2-3-16(13)32)17(44-24(41)14-5-12(34)6-15(21(14)46-42)29(38,39)40)7-18-23(19)48-25(47(18)9-27(35,36)37)45-28(49,50)8-26(48,30)31/h2-7,22,43,46,49-50H,1,8-9,42H2,(H2,41,44).
What are the key properties of CID 177201537?
CID 177201537 has a molecular weight of 722.60 g/mol, XLogP of 4.20, 5 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177201537 is sourced from PubChem (CID 177201537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).