CID 11828753

C27H32B2F4N7OW — CID 11828753

IUPAC—
SMILESCC#Cc1ccccc1.CC#N.Cc1cc(C)n([B-](n2nc(C)cc2C)n2nc(C)cc2C)n1.F[B-](F)(F)F.[C-]#[O+].[W+2]
InChIInChI=1S/C15H21BN6.C9H8.C2H3N.CO.BF4.W/c1-10-7-13(4)20(17-10)16(21-14(5)8-11(2)18-21)22-15(6)9-12(3)19-22;1-2-6-9-7-4-3-5-8-9;1-2-3;1-2;2-1(3,4)5;/h7-9H,1-6H3;3-5,7-8H,1H3;1H3;;;/q-1;;;;-1;+2
InChIKeyCRQDQQBVTLWZCV-UHFFFAOYSA-N
MW752.06 g/mol
LogP5.90
Rot. Bonds3

About CID 11828753

CID 11828753 (PubChem CID 11828753) has the molecular formula C27H32B2F4N7OW and a molecular weight of 752.06 g/mol.

Molecular Properties

Compound NameCID 11828753
PubChem CID11828753
Molecular FormulaC27H32B2F4N7OW
Molecular Weight752.06 g/mol
Exact Mass752.23
IUPAC Name—
SMILESCC#Cc1ccccc1.CC#N.Cc1cc(C)n([B-](n2nc(C)cc2C)n2nc(C)cc2C)n1.F[B-](F)(F)F.[C-]#[O+].[W+2]
InChIInChI=1S/C15H21BN6.C9H8.C2H3N.CO.BF4.W/c1-10-7-13(4)20(17-10)16(21-14(5)8-11(2)18-21)22-15(6)9-12(3)19-22;1-2-6-9-7-4-3-5-8-9;1-2-3;1-2;2-1(3,4)5;/h7-9H,1-6H3;3-5,7-8H,1H3;1H3;;;/q-1;;;;-1;+2
InChIKeyCRQDQQBVTLWZCV-UHFFFAOYSA-N
XLogP5.90
TPSA97.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.06
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 11828753?
The IUPAC name of CID 11828753 (CID 11828753) is not available.
What is the SMILES notation for CID 11828753?
The canonical SMILES for CID 11828753 is CC#Cc1ccccc1.CC#N.Cc1cc(C)n([B-](n2nc(C)cc2C)n2nc(C)cc2C)n1.F[B-](F)(F)F.[C-]#[O+].[W+2].
What is the InChIKey of CID 11828753?
The InChIKey is CRQDQQBVTLWZCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BN6.C9H8.C2H3N.CO.BF4.W/c1-10-7-13(4)20(17-10)16(21-14(5)8-11(2)18-21)22-15(6)9-12(3)19-22;1-2-6-9-7-4-3-5-8-9;1-2-3;1-2;2-1(3,4)5;/h7-9H,1-6H3;3-5,7-8H,1H3;1H3;;;/q-1;;;;-1;+2.
What are the key properties of CID 11828753?
CID 11828753 has a molecular weight of 752.06 g/mol, XLogP of 5.90, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11828753 is sourced from PubChem (CID 11828753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).