disodium;bis(acetonitrile);bis((3S,6R,9S,12R,15S,18R)-3,6,9,12,15,18-hexamethyl-1,4,7,10,13,16-hexaoxacyclooctadecane-2,5,8,11,14,17-hexone);bis(tetraphenylboranuide)

C88H94B2N2Na2O24 — CID 139152044

IUPACdisodium;bis(acetonitrile);bis((3S,6R,9S,12R,15S,18R)-3,6,9,12,15,18-hexamethyl-1,4,7,10,13,16-hexaoxacyclooctadecane-2,5,8,11,14,17-hexone);bis(tetraphenylboranuide)
SMILESCC#N.CC#N.C[C@@H]1OC(=O)[C@@H](C)OC(=O)[C@H](C)OC(=O)[C@@H](C)OC(=O)[C@H](C)OC(=O)[C@@H](C)OC1=O.C[C@@H]1OC(=O)[C@@H](C)OC(=O)[C@H](C)OC(=O)[C@@H](C)OC(=O)[C@H](C)OC(=O)[C@@H](C)OC1=O.[Na+].[Na+].c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C24H20B.2C18H24O12.2C2H3N.2Na/c2*1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;2*1-7-13(19)26-9(3)15(21)28-11(5)17(23)30-12(6)18(24)29-10(4)16(22)27-8(2)14(20)25-7;2*1-2-3;;/h2*1-20H;2*7-12H,1-6H3;2*1H3;;/q2*-1;;;;;2*+1/t;;2*7-,8+,9+,10-,11-,12+;;;;
InChIKeyPXCFKQFALUEDHX-IJIACSICSA-N
MW1631.31 g/mol
LogP0.38
Rot. Bonds8

About disodium;bis(acetonitrile);bis((3S,6R,9S,12R,15S,18R)-3,6,9,12,15,18-hexamethyl-1,4,7,10,13,16-hexaoxacyclooctadecane-2,5,8,11,14,17-hexone);bis(tetraphenylboranuide)

disodium;bis(acetonitrile);bis((3S,6R,9S,12R,15S,18R)-3,6,9,12,15,18-hexamethyl-1,4,7,10,13,16-hexaoxacyclooctadecane-2,5,8,11,14,17-hexone);bis(tetraphenylboranuide) (PubChem CID 139152044) has the molecular formula C88H94B2N2Na2O24 and a molecular weight of 1631.31 g/mol. Its IUPAC name is disodium;bis(acetonitrile);bis((3S,6R,9S,12R,15S,18R)-3,6,9,12,15,18-hexamethyl-1,4,7,10,13,16-hexaoxacyclooctadecane-2,5,8,11,14,17-hexone);bis(tetraphenylboranuide).

Molecular Properties

Compound Namedisodium;bis(acetonitrile);bis((3S,6R,9S,12R,15S,18R)-3,6,9,12,15,18-hexamethyl-1,4,7,10,13,16-hexaoxacyclooctadecane-2,5,8,11,14,17-hexone);bis(tetraphenylboranuide)
PubChem CID139152044
Molecular FormulaC88H94B2N2Na2O24
Molecular Weight1631.31 g/mol
Exact Mass1630.62
IUPAC Namedisodium;bis(acetonitrile);bis((3S,6R,9S,12R,15S,18R)-3,6,9,12,15,18-hexamethyl-1,4,7,10,13,16-hexaoxacyclooctadecane-2,5,8,11,14,17-hexone);bis(tetraphenylboranuide)
SMILESCC#N.CC#N.C[C@@H]1OC(=O)[C@@H](C)OC(=O)[C@H](C)OC(=O)[C@@H](C)OC(=O)[C@H](C)OC(=O)[C@@H](C)OC1=O.C[C@@H]1OC(=O)[C@@H](C)OC(=O)[C@H](C)OC(=O)[C@@H](C)OC(=O)[C@H](C)OC(=O)[C@@H](C)OC1=O.[Na+].[Na+].c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C24H20B.2C18H24O12.2C2H3N.2Na/c2*1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;2*1-7-13(19)26-9(3)15(21)28-11(5)17(23)30-12(6)18(24)29-10(4)16(22)27-8(2)14(20)25-7;2*1-2-3;;/h2*1-20H;2*7-12H,1-6H3;2*1H3;;/q2*-1;;;;;2*+1/t;;2*7-,8+,9+,10-,11-,12+;;;;
InChIKeyPXCFKQFALUEDHX-IJIACSICSA-N
XLogP0.38
TPSA363.18 Ų
H-Bond Donors
H-Bond Acceptors26
Rotatable Bonds8
Heavy Atoms118
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001631.31
LogP ≤ 50.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze disodium;bis(acetonitrile);bis((3S,6R,9S,12R,15S,18R)-3,6,9,12,15,18-hexamethyl-1,4,7,10,13,16-hexaoxacyclooctadecane-2,5,8,11,14,17-hexone);bis(tetraphenylboranuide) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,6-dimethyl-1,4-dioxane-2,5-dione
CID 7272
3,6-dimethyl-1,4-dioxane-2,5-dione;(3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione
CID 156591924
(3S,6S,9S,12S,15S,18S,21S)-3,6,9,12,15,18,21-heptamethyl-1,4,7,10,13,16,19-heptaoxacyclohenicosane-2,5,8,11,14,17,20-heptone
CID 101423086
3,6-dimethyl-1,4-dioxane-2,5-dione;(3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;(3R,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;(3R,6R)-3,6-dimethyl-1,4-dioxane-2,5-dione
CID 163835572
dimethylphosphanium;tetraphenylboranuide
CID 174900648
CID 174934257
CID 174934257
3-benzyl-6-methyl-1,4-dioxane-2,5-dione
CID 23504963
methanamine;tetraphenylboranuide
CID 175835863
bis(acetonitrile);1,1'-biphenyl
CID 175366291
acetonitrile;copper(1+);tetraphenylboranuide;1,4,7-tri(propan-2-yl)-1,4,7-triazonane
CID 139134201
calcium;tetraphenylboranuide;iodide
CID 23136649
3,6-dimethyl-1,4-dioxane-2,5-dione;oxirane
CID 87489456

Frequently Asked Questions

What is the IUPAC name of disodium;bis(acetonitrile);bis((3S,6R,9S,12R,15S,18R)-3,6,9,12,15,18-hexamethyl-1,4,7,10,13,16-hexaoxacyclooctadecane-2,5,8,11,14,17-hexone);bis(tetraphenylboranuide)?
The IUPAC name of disodium;bis(acetonitrile);bis((3S,6R,9S,12R,15S,18R)-3,6,9,12,15,18-hexamethyl-1,4,7,10,13,16-hexaoxacyclooctadecane-2,5,8,11,14,17-hexone);bis(tetraphenylboranuide) (CID 139152044) is disodium;bis(acetonitrile);bis((3S,6R,9S,12R,15S,18R)-3,6,9,12,15,18-hexamethyl-1,4,7,10,13,16-hexaoxacyclooctadecane-2,5,8,11,14,17-hexone);bis(tetraphenylboranuide).
What is the SMILES notation for disodium;bis(acetonitrile);bis((3S,6R,9S,12R,15S,18R)-3,6,9,12,15,18-hexamethyl-1,4,7,10,13,16-hexaoxacyclooctadecane-2,5,8,11,14,17-hexone);bis(tetraphenylboranuide)?
The canonical SMILES for disodium;bis(acetonitrile);bis((3S,6R,9S,12R,15S,18R)-3,6,9,12,15,18-hexamethyl-1,4,7,10,13,16-hexaoxacyclooctadecane-2,5,8,11,14,17-hexone);bis(tetraphenylboranuide) is CC#N.CC#N.C[C@@H]1OC(=O)[C@@H](C)OC(=O)[C@H](C)OC(=O)[C@@H](C)OC(=O)[C@H](C)OC(=O)[C@@H](C)OC1=O.C[C@@H]1OC(=O)[C@@H](C)OC(=O)[C@H](C)OC(=O)[C@@H](C)OC(=O)[C@H](C)OC(=O)[C@@H](C)OC1=O.[Na+].[Na+].c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of disodium;bis(acetonitrile);bis((3S,6R,9S,12R,15S,18R)-3,6,9,12,15,18-hexamethyl-1,4,7,10,13,16-hexaoxacyclooctadecane-2,5,8,11,14,17-hexone);bis(tetraphenylboranuide)?
The InChIKey is PXCFKQFALUEDHX-IJIACSICSA-N. The full InChI is InChI=1S/2C24H20B.2C18H24O12.2C2H3N.2Na/c2*1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;2*1-7-13(19)26-9(3)15(21)28-11(5)17(23)30-12(6)18(24)29-10(4)16(22)27-8(2)14(20)25-7;2*1-2-3;;/h2*1-20H;2*7-12H,1-6H3;2*1H3;;/q2*-1;;;;;2*+1/t;;2*7-,8+,9+,10-,11-,12+;;;;.
What are the key properties of disodium;bis(acetonitrile);bis((3S,6R,9S,12R,15S,18R)-3,6,9,12,15,18-hexamethyl-1,4,7,10,13,16-hexaoxacyclooctadecane-2,5,8,11,14,17-hexone);bis(tetraphenylboranuide)?
disodium;bis(acetonitrile);bis((3S,6R,9S,12R,15S,18R)-3,6,9,12,15,18-hexamethyl-1,4,7,10,13,16-hexaoxacyclooctadecane-2,5,8,11,14,17-hexone);bis(tetraphenylboranuide) has a molecular weight of 1631.31 g/mol, XLogP of 0.38, 8 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;bis(acetonitrile);bis((3S,6R,9S,12R,15S,18R)-3,6,9,12,15,18-hexamethyl-1,4,7,10,13,16-hexaoxacyclooctadecane-2,5,8,11,14,17-hexone);bis(tetraphenylboranuide) is sourced from PubChem (CID 139152044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).