CID 168949106

C26H35BF3N3 — CID 168949106

IUPAC—
SMILES[B]C(=C/C(=C(C)C)/C(=N/Cc1cccc(C(N)(F)F)c1F)NC(C)=C(C)CC)/C=C/CCC
InChIInChI=1S/C26H35BF3N3/c1-7-9-10-13-21(27)15-22(17(3)4)25(33-19(6)18(5)8-2)32-16-20-12-11-14-23(24(20)28)26(29,30)31/h10-15H,7-9,16,31H2,1-6H3,(H,32,33)/b13-10+,19-18?,21-15+
InChIKeyCQPCSTCCNZMHEI-VUWDEBOWSA-N
MW457.39 g/mol
LogP6.77
Rot. Bonds10

About CID 168949106

CID 168949106 (PubChem CID 168949106) has the molecular formula C26H35BF3N3 and a molecular weight of 457.39 g/mol.

Molecular Properties

Compound NameCID 168949106
PubChem CID168949106
Molecular FormulaC26H35BF3N3
Molecular Weight457.39 g/mol
Exact Mass457.29
IUPAC Name—
SMILES[B]C(=C/C(=C(C)C)/C(=N/Cc1cccc(C(N)(F)F)c1F)NC(C)=C(C)CC)/C=C/CCC
InChIInChI=1S/C26H35BF3N3/c1-7-9-10-13-21(27)15-22(17(3)4)25(33-19(6)18(5)8-2)32-16-20-12-11-14-23(24(20)28)26(29,30)31/h10-15H,7-9,16,31H2,1-6H3,(H,32,33)/b13-10+,19-18?,21-15+
InChIKeyCQPCSTCCNZMHEI-VUWDEBOWSA-N
XLogP6.77
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.39
LogP ≤ 56.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 168949106?
The IUPAC name of CID 168949106 (CID 168949106) is not available.
What is the SMILES notation for CID 168949106?
The canonical SMILES for CID 168949106 is [B]C(=C/C(=C(C)C)/C(=N/Cc1cccc(C(N)(F)F)c1F)NC(C)=C(C)CC)/C=C/CCC.
What is the InChIKey of CID 168949106?
The InChIKey is CQPCSTCCNZMHEI-VUWDEBOWSA-N. The full InChI is InChI=1S/C26H35BF3N3/c1-7-9-10-13-21(27)15-22(17(3)4)25(33-19(6)18(5)8-2)32-16-20-12-11-14-23(24(20)28)26(29,30)31/h10-15H,7-9,16,31H2,1-6H3,(H,32,33)/b13-10+,19-18?,21-15+.
What are the key properties of CID 168949106?
CID 168949106 has a molecular weight of 457.39 g/mol, XLogP of 6.77, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 168949106 is sourced from PubChem (CID 168949106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).