CID 147724003

C24H6BF6N9- — CID 147724003

IUPAC—
SMILESN#Cc1nn([B-](n2nc(C#N)c3cc(F)c(F)cc32)n2nc(C#N)c3cc(F)c(F)cc32)c2cc(F)c(F)cc12
InChIInChI=1S/C24H6BF6N9/c26-13-1-10-19(7-32)35-38(22(10)4-16(13)29)25(39-23-5-17(30)14(27)2-11(23)20(8-33)36-39)40-24-6-18(31)15(28)3-12(24)21(9-34)37-40/h1-6H/q-1
InChIKeyACELTMKVONNOOM-UHFFFAOYSA-N
MW545.18 g/mol
LogP4.11
Rot. Bonds3

About CID 147724003

CID 147724003 (PubChem CID 147724003) has the molecular formula C24H6BF6N9- and a molecular weight of 545.18 g/mol.

Molecular Properties

Compound NameCID 147724003
PubChem CID147724003
Molecular FormulaC24H6BF6N9-
Molecular Weight545.18 g/mol
Exact Mass545.07
IUPAC Name—
SMILESN#Cc1nn([B-](n2nc(C#N)c3cc(F)c(F)cc32)n2nc(C#N)c3cc(F)c(F)cc32)c2cc(F)c(F)cc12
InChIInChI=1S/C24H6BF6N9/c26-13-1-10-19(7-32)35-38(22(10)4-16(13)29)25(39-23-5-17(30)14(27)2-11(23)20(8-33)36-39)40-24-6-18(31)15(28)3-12(24)21(9-34)37-40/h1-6H/q-1
InChIKeyACELTMKVONNOOM-UHFFFAOYSA-N
XLogP4.11
TPSA124.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.18
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 147724003?
The IUPAC name of CID 147724003 (CID 147724003) is not available.
What is the SMILES notation for CID 147724003?
The canonical SMILES for CID 147724003 is N#Cc1nn([B-](n2nc(C#N)c3cc(F)c(F)cc32)n2nc(C#N)c3cc(F)c(F)cc32)c2cc(F)c(F)cc12.
What is the InChIKey of CID 147724003?
The InChIKey is ACELTMKVONNOOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H6BF6N9/c26-13-1-10-19(7-32)35-38(22(10)4-16(13)29)25(39-23-5-17(30)14(27)2-11(23)20(8-33)36-39)40-24-6-18(31)15(28)3-12(24)21(9-34)37-40/h1-6H/q-1.
What are the key properties of CID 147724003?
CID 147724003 has a molecular weight of 545.18 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 147724003 is sourced from PubChem (CID 147724003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).