CID 177201211

C30H19B2ClF7N5O — CID 177201211

IUPAC—
SMILES[B]C([B])(O)N1C(=C)N(CC(F)(F)F)c2cc(Nc3nccc4c(C(F)(F)F)cccc34)c3c(c21)C(=C)NC3c1cc(F)ccc1Cl
InChIInChI=1S/C30H19B2ClF7N5O/c1-13-23-24(25(42-13)18-10-15(34)6-7-20(18)33)21(43-27-17-4-3-5-19(29(38,39)40)16(17)8-9-41-27)11-22-26(23)45(30(31,32)46)14(2)44(22)12-28(35,36)37/h3-11,25,42,46H,1-2,12H2,(H,41,43)
InChIKeyNJJNPILYIQVJIT-UHFFFAOYSA-N
MW655.58 g/mol
LogP7.05
Rot. Bonds5

About CID 177201211

CID 177201211 (PubChem CID 177201211) has the molecular formula C30H19B2ClF7N5O and a molecular weight of 655.58 g/mol.

Molecular Properties

Compound NameCID 177201211
PubChem CID177201211
Molecular FormulaC30H19B2ClF7N5O
Molecular Weight655.58 g/mol
Exact Mass655.14
IUPAC Name—
SMILES[B]C([B])(O)N1C(=C)N(CC(F)(F)F)c2cc(Nc3nccc4c(C(F)(F)F)cccc34)c3c(c21)C(=C)NC3c1cc(F)ccc1Cl
InChIInChI=1S/C30H19B2ClF7N5O/c1-13-23-24(25(42-13)18-10-15(34)6-7-20(18)33)21(43-27-17-4-3-5-19(29(38,39)40)16(17)8-9-41-27)11-22-26(23)45(30(31,32)46)14(2)44(22)12-28(35,36)37/h3-11,25,42,46H,1-2,12H2,(H,41,43)
InChIKeyNJJNPILYIQVJIT-UHFFFAOYSA-N
XLogP7.05
TPSA63.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.58
LogP ≤ 57.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 177201211?
The IUPAC name of CID 177201211 (CID 177201211) is not available.
What is the SMILES notation for CID 177201211?
The canonical SMILES for CID 177201211 is [B]C([B])(O)N1C(=C)N(CC(F)(F)F)c2cc(Nc3nccc4c(C(F)(F)F)cccc34)c3c(c21)C(=C)NC3c1cc(F)ccc1Cl.
What is the InChIKey of CID 177201211?
The InChIKey is NJJNPILYIQVJIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19B2ClF7N5O/c1-13-23-24(25(42-13)18-10-15(34)6-7-20(18)33)21(43-27-17-4-3-5-19(29(38,39)40)16(17)8-9-41-27)11-22-26(23)45(30(31,32)46)14(2)44(22)12-28(35,36)37/h3-11,25,42,46H,1-2,12H2,(H,41,43).
What are the key properties of CID 177201211?
CID 177201211 has a molecular weight of 655.58 g/mol, XLogP of 7.05, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177201211 is sourced from PubChem (CID 177201211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).