CID 10919307

C26H32BN6OW — CID 10919307

IUPAC—
SMILESCC#Cc1ccccc1.Cc1cc(C)n([B-](n2nc(C)cc2C)n2nc(C)cc2C)n1.[C-]#[O+].[CH3-].[W+2]
InChIInChI=1S/C15H21BN6.C9H8.CO.CH3.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;;/h7-9H,1-6H3;3-5,7-8H,1H3;;1H3;/q-1;;;-1;+2
InChIKeyBNUHVUPEVIEOGO-UHFFFAOYSA-N
MW639.24 g/mol
LogP4.52
Rot. Bonds3

About CID 10919307

CID 10919307 (PubChem CID 10919307) has the molecular formula C26H32BN6OW and a molecular weight of 639.24 g/mol.

Molecular Properties

Compound NameCID 10919307
PubChem CID10919307
Molecular FormulaC26H32BN6OW
Molecular Weight639.24 g/mol
Exact Mass639.22
IUPAC Name—
SMILESCC#Cc1ccccc1.Cc1cc(C)n([B-](n2nc(C)cc2C)n2nc(C)cc2C)n1.[C-]#[O+].[CH3-].[W+2]
InChIInChI=1S/C15H21BN6.C9H8.CO.CH3.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;;/h7-9H,1-6H3;3-5,7-8H,1H3;;1H3;/q-1;;;-1;+2
InChIKeyBNUHVUPEVIEOGO-UHFFFAOYSA-N
XLogP4.52
TPSA73.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.24
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 10919307?
The IUPAC name of CID 10919307 (CID 10919307) is not available.
What is the SMILES notation for CID 10919307?
The canonical SMILES for CID 10919307 is CC#Cc1ccccc1.Cc1cc(C)n([B-](n2nc(C)cc2C)n2nc(C)cc2C)n1.[C-]#[O+].[CH3-].[W+2].
What is the InChIKey of CID 10919307?
The InChIKey is BNUHVUPEVIEOGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BN6.C9H8.CO.CH3.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;;/h7-9H,1-6H3;3-5,7-8H,1H3;;1H3;/q-1;;;-1;+2.
What are the key properties of CID 10919307?
CID 10919307 has a molecular weight of 639.24 g/mol, XLogP of 4.52, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 10919307 is sourced from PubChem (CID 10919307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).