CID 171643848

C27H21B3F2N3O2P — CID 171643848

IUPAC—
SMILES[B]C([B])([B])N1C(=O)c2cccc(OC(F)F)c2C2CC1c1nc3ccc(-c4ccc(P(C)C)cc4)cc3n12
InChIInChI=1S/C27H21B3F2N3O2P/c1-38(2)16-9-6-14(7-10-16)15-8-11-18-19(12-15)34-20-13-21(24(34)33-18)35(27(28,29)30)25(36)17-4-3-5-22(23(17)20)37-26(31)32/h3-12,20-21,26H,13H2,1-2H3
InChIKeyWBEJEKMRKBUADK-UHFFFAOYSA-N
MW520.89 g/mol
LogP4.28
Rot. Bonds5

About CID 171643848

CID 171643848 (PubChem CID 171643848) has the molecular formula C27H21B3F2N3O2P and a molecular weight of 520.89 g/mol.

Molecular Properties

Compound NameCID 171643848
PubChem CID171643848
Molecular FormulaC27H21B3F2N3O2P
Molecular Weight520.89 g/mol
Exact Mass521.16
IUPAC Name—
SMILES[B]C([B])([B])N1C(=O)c2cccc(OC(F)F)c2C2CC1c1nc3ccc(-c4ccc(P(C)C)cc4)cc3n12
InChIInChI=1S/C27H21B3F2N3O2P/c1-38(2)16-9-6-14(7-10-16)15-8-11-18-19(12-15)34-20-13-21(24(34)33-18)35(27(28,29)30)25(36)17-4-3-5-22(23(17)20)37-26(31)32/h3-12,20-21,26H,13H2,1-2H3
InChIKeyWBEJEKMRKBUADK-UHFFFAOYSA-N
XLogP4.28
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.89
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 171643848?
The IUPAC name of CID 171643848 (CID 171643848) is not available.
What is the SMILES notation for CID 171643848?
The canonical SMILES for CID 171643848 is [B]C([B])([B])N1C(=O)c2cccc(OC(F)F)c2C2CC1c1nc3ccc(-c4ccc(P(C)C)cc4)cc3n12.
What is the InChIKey of CID 171643848?
The InChIKey is WBEJEKMRKBUADK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21B3F2N3O2P/c1-38(2)16-9-6-14(7-10-16)15-8-11-18-19(12-15)34-20-13-21(24(34)33-18)35(27(28,29)30)25(36)17-4-3-5-22(23(17)20)37-26(31)32/h3-12,20-21,26H,13H2,1-2H3.
What are the key properties of CID 171643848?
CID 171643848 has a molecular weight of 520.89 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171643848 is sourced from PubChem (CID 171643848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).