CID 11093147

C17H17BF6MoN6O2P — CID 11093147

IUPAC—
SMILESC1=CCCC=C1.F[P-](F)(F)(F)(F)F.[C-]#[O+].[C-]#[O+].[Mo+2].c1cn([B-](n2ccnc2)n2ccnc2)cn1
InChIInChI=1S/C9H9BN6.C6H8.2CO.F6P.Mo/c1-4-14(7-11-1)10(15-5-2-12-8-15)16-6-3-13-9-16;1-2-4-6-5-3-1;2*1-2;1-7(2,3,4,5)6;/h1-9H;1-4H,5-6H2;;;;/q-1;;;;-1;+2
InChIKeyMXGPRGHMPNAJAE-UHFFFAOYSA-N
MW589.08 g/mol
LogP5.40
Rot. Bonds3

About CID 11093147

CID 11093147 (PubChem CID 11093147) has the molecular formula C17H17BF6MoN6O2P and a molecular weight of 589.08 g/mol.

Molecular Properties

Compound NameCID 11093147
PubChem CID11093147
Molecular FormulaC17H17BF6MoN6O2P
Molecular Weight589.08 g/mol
Exact Mass591.02
IUPAC Name—
SMILESC1=CCCC=C1.F[P-](F)(F)(F)(F)F.[C-]#[O+].[C-]#[O+].[Mo+2].c1cn([B-](n2ccnc2)n2ccnc2)cn1
InChIInChI=1S/C9H9BN6.C6H8.2CO.F6P.Mo/c1-4-14(7-11-1)10(15-5-2-12-8-15)16-6-3-13-9-16;1-2-4-6-5-3-1;2*1-2;1-7(2,3,4,5)6;/h1-9H;1-4H,5-6H2;;;;/q-1;;;;-1;+2
InChIKeyMXGPRGHMPNAJAE-UHFFFAOYSA-N
XLogP5.40
TPSA93.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.08
LogP ≤ 55.40
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': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 11093147?
The IUPAC name of CID 11093147 (CID 11093147) is not available.
What is the SMILES notation for CID 11093147?
The canonical SMILES for CID 11093147 is C1=CCCC=C1.F[P-](F)(F)(F)(F)F.[C-]#[O+].[C-]#[O+].[Mo+2].c1cn([B-](n2ccnc2)n2ccnc2)cn1.
What is the InChIKey of CID 11093147?
The InChIKey is MXGPRGHMPNAJAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BN6.C6H8.2CO.F6P.Mo/c1-4-14(7-11-1)10(15-5-2-12-8-15)16-6-3-13-9-16;1-2-4-6-5-3-1;2*1-2;1-7(2,3,4,5)6;/h1-9H;1-4H,5-6H2;;;;/q-1;;;;-1;+2.
What are the key properties of CID 11093147?
CID 11093147 has a molecular weight of 589.08 g/mol, XLogP of 5.40, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11093147 is sourced from PubChem (CID 11093147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).