CID 10931305

C53H63B2F6N12O2PW2 — CID 10931305

IUPAC—
SMILESCC#Cc1ccccc1.CC#Cc1ccccc1.Cc1cc(C)n([B-](n2nc(C)cc2C)n2nc(C)cc2C)n1.Cc1cc(C)n([B-](n2nc(C)cc2C)n2nc(C)cc2C)n1.F[P-](F)(F)(F)(F)F.[C-]#[O+].[C-]#[O+].[CH2-][CH+][CH2-].[W+2].[W+2]
InChIInChI=1S/2C15H21BN6.2C9H8.C3H5.2CO.F6P.2W/c2*1-10-7-13(4)20(17-10)16(21-14(5)8-11(2)18-21)22-15(6)9-12(3)19-22;2*1-2-6-9-7-4-3-5-8-9;1-3-2;2*1-2;1-7(2,3,4,5)6;;/h2*7-9H,1-6H3;2*3-5,7-8H,1H3;3H,1-2H2;;;;;/q2*-1;;;-1;;;-1;2*+2
InChIKeyCQOVOVHPGKVEMS-UHFFFAOYSA-N
MW1434.43 g/mol
LogP12.39
Rot. Bonds6

About CID 10931305

CID 10931305 (PubChem CID 10931305) has the molecular formula C53H63B2F6N12O2PW2 and a molecular weight of 1434.43 g/mol.

Molecular Properties

Compound NameCID 10931305
PubChem CID10931305
Molecular FormulaC53H63B2F6N12O2PW2
Molecular Weight1434.43 g/mol
Exact Mass1434.40
IUPAC Name—
SMILESCC#Cc1ccccc1.CC#Cc1ccccc1.Cc1cc(C)n([B-](n2nc(C)cc2C)n2nc(C)cc2C)n1.Cc1cc(C)n([B-](n2nc(C)cc2C)n2nc(C)cc2C)n1.F[P-](F)(F)(F)(F)F.[C-]#[O+].[C-]#[O+].[CH2-][CH+][CH2-].[W+2].[W+2]
InChIInChI=1S/2C15H21BN6.2C9H8.C3H5.2CO.F6P.2W/c2*1-10-7-13(4)20(17-10)16(21-14(5)8-11(2)18-21)22-15(6)9-12(3)19-22;2*1-2-6-9-7-4-3-5-8-9;1-3-2;2*1-2;1-7(2,3,4,5)6;;/h2*7-9H,1-6H3;2*3-5,7-8H,1H3;3H,1-2H2;;;;;/q2*-1;;;-1;;;-1;2*+2
InChIKeyCQOVOVHPGKVEMS-UHFFFAOYSA-N
XLogP12.39
TPSA146.72 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001434.43
LogP ≤ 512.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 10931305?
The IUPAC name of CID 10931305 (CID 10931305) is not available.
What is the SMILES notation for CID 10931305?
The canonical SMILES for CID 10931305 is CC#Cc1ccccc1.CC#Cc1ccccc1.Cc1cc(C)n([B-](n2nc(C)cc2C)n2nc(C)cc2C)n1.Cc1cc(C)n([B-](n2nc(C)cc2C)n2nc(C)cc2C)n1.F[P-](F)(F)(F)(F)F.[C-]#[O+].[C-]#[O+].[CH2-][CH+][CH2-].[W+2].[W+2].
What is the InChIKey of CID 10931305?
The InChIKey is CQOVOVHPGKVEMS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H21BN6.2C9H8.C3H5.2CO.F6P.2W/c2*1-10-7-13(4)20(17-10)16(21-14(5)8-11(2)18-21)22-15(6)9-12(3)19-22;2*1-2-6-9-7-4-3-5-8-9;1-3-2;2*1-2;1-7(2,3,4,5)6;;/h2*7-9H,1-6H3;2*3-5,7-8H,1H3;3H,1-2H2;;;;;/q2*-1;;;-1;;;-1;2*+2.
What are the key properties of CID 10931305?
CID 10931305 has a molecular weight of 1434.43 g/mol, XLogP of 12.39, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 10931305 is sourced from PubChem (CID 10931305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).