CID 11764100

C39H52BF4MoN3+ — CID 11764100

IUPAC—
SMILESC(#Cc1ccccc1)c1ccccc1.C[C]1[C](C)[C](C)[C](C)[C]1C.F[B-](F)(F)F.[C-]#[N+]C(C)(C)C.[C-]#[N+]C(C)(C)C.[C-]#[N+]C(C)(C)C.[Mo+2]
InChIInChI=1S/C14H10.C10H15.3C5H9N.BF4.Mo/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14;1-6-7(2)9(4)10(5)8(6)3;3*1-5(2,3)6-4;2-1(3,4)5;/h1-10H;1-5H3;3*1-3H3;;/q;;;;;-1;+2
InChIKeyLCSOYNNDCCGAFK-UHFFFAOYSA-N
MW745.61 g/mol
LogP12.47
Rot. Bonds

About CID 11764100

CID 11764100 (PubChem CID 11764100) has the molecular formula C39H52BF4MoN3+ and a molecular weight of 745.61 g/mol.

Molecular Properties

Compound NameCID 11764100
PubChem CID11764100
Molecular FormulaC39H52BF4MoN3+
Molecular Weight745.61 g/mol
Exact Mass747.32
IUPAC Name—
SMILESC(#Cc1ccccc1)c1ccccc1.C[C]1[C](C)[C](C)[C](C)[C]1C.F[B-](F)(F)F.[C-]#[N+]C(C)(C)C.[C-]#[N+]C(C)(C)C.[C-]#[N+]C(C)(C)C.[Mo+2]
InChIInChI=1S/C14H10.C10H15.3C5H9N.BF4.Mo/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14;1-6-7(2)9(4)10(5)8(6)3;3*1-5(2,3)6-4;2-1(3,4)5;/h1-10H;1-5H3;3*1-3H3;;/q;;;;;-1;+2
InChIKeyLCSOYNNDCCGAFK-UHFFFAOYSA-N
XLogP12.47
TPSA13.08 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.61
LogP ≤ 512.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', '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 11764100?
The IUPAC name of CID 11764100 (CID 11764100) is not available.
What is the SMILES notation for CID 11764100?
The canonical SMILES for CID 11764100 is C(#Cc1ccccc1)c1ccccc1.C[C]1[C](C)[C](C)[C](C)[C]1C.F[B-](F)(F)F.[C-]#[N+]C(C)(C)C.[C-]#[N+]C(C)(C)C.[C-]#[N+]C(C)(C)C.[Mo+2].
What is the InChIKey of CID 11764100?
The InChIKey is LCSOYNNDCCGAFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10.C10H15.3C5H9N.BF4.Mo/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14;1-6-7(2)9(4)10(5)8(6)3;3*1-5(2,3)6-4;2-1(3,4)5;/h1-10H;1-5H3;3*1-3H3;;/q;;;;;-1;+2.
What are the key properties of CID 11764100?
CID 11764100 has a molecular weight of 745.61 g/mol, XLogP of 12.47, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11764100 is sourced from PubChem (CID 11764100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).