tetrakis(acetonitrile);bis(copper(1+));2,7-dipyridin-2-yl-1,8-naphthyridine;bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide)

C90H48B2Cu2F48N8 — CID 139240742

IUPACtetrakis(acetonitrile);bis(copper(1+));2,7-dipyridin-2-yl-1,8-naphthyridine;bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide)
SMILESCC#N.CC#N.CC#N.CC#N.FC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.FC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.[Cu+].[Cu+].c1ccc(-c2ccc3ccc(-c4ccccn4)nc3n2)nc1
InChIInChI=1S/2C32H12BF24.C18H12N4.4C2H3N.2Cu/c2*34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57;1-3-11-19-14(5-1)16-9-7-13-8-10-17(22-18(13)21-16)15-6-2-4-12-20-15;4*1-2-3;;/h2*1-12H;1-12H;4*1H3;;/q2*-1;;;;;;2*+1
InChIKeyQHLWFQZUETUHLS-UHFFFAOYSA-N
MW2302.05 g/mol
LogP28.30
Rot. Bonds10

About tetrakis(acetonitrile);bis(copper(1+));2,7-dipyridin-2-yl-1,8-naphthyridine;bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide)

tetrakis(acetonitrile);bis(copper(1+));2,7-dipyridin-2-yl-1,8-naphthyridine;bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide) (PubChem CID 139240742) has the molecular formula C90H48B2Cu2F48N8 and a molecular weight of 2302.05 g/mol. Its IUPAC name is tetrakis(acetonitrile);bis(copper(1+));2,7-dipyridin-2-yl-1,8-naphthyridine;bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide).

Molecular Properties

Compound Nametetrakis(acetonitrile);bis(copper(1+));2,7-dipyridin-2-yl-1,8-naphthyridine;bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide)
PubChem CID139240742
Molecular FormulaC90H48B2Cu2F48N8
Molecular Weight2302.05 g/mol
Exact Mass2300.20
IUPAC Nametetrakis(acetonitrile);bis(copper(1+));2,7-dipyridin-2-yl-1,8-naphthyridine;bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide)
SMILESCC#N.CC#N.CC#N.CC#N.FC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.FC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.[Cu+].[Cu+].c1ccc(-c2ccc3ccc(-c4ccccn4)nc3n2)nc1
InChIInChI=1S/2C32H12BF24.C18H12N4.4C2H3N.2Cu/c2*34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57;1-3-11-19-14(5-1)16-9-7-13-8-10-17(22-18(13)21-16)15-6-2-4-12-20-15;4*1-2-3;;/h2*1-12H;1-12H;4*1H3;;/q2*-1;;;;;;2*+1
InChIKeyQHLWFQZUETUHLS-UHFFFAOYSA-N
XLogP28.30
TPSA146.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms150
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002302.05
LogP ≤ 528.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

7-(3-(trifluoromethyl)pyridin-2-yl)-N-(5-(trifluoromethyl)pyridin-2-yl)-1,8-naphthyridin-4-amine
CID 46203864
7-(3-(trifluoromethyl)pyridin-2-yl)-N-(5-(trifluoromethyl)pyrimidin-2-yl)-1,8-naphthyridin-4-amine
CID 49863784
N-(5-(trifluoromethyl)pyridin-2-yl)-7-(5-(trifluoromethyl)pyrimidin-4-yl)-1,8-naphthyridin-4-amine
CID 49863827
7-[4-(2-Pyrimidinyl)piperazino]-2,4-bis(trifluoromethyl)[1,8]naphthyridine
CID 2766446
5-(Trifluoromethyl)-2-(7-(3-(trifluoromethyl)pyridin-2-yl)-1,8-naphthyridin-4-ylamino)pyrimidine-4-carbonitrile
CID 49863800
2-[1-[4-[5-(Trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]-1,8-naphthyridine
CID 130366474
2,2'-Bi-1,8-naphthyridine
CID 13185707
2,7-Bis(di-2-pyridylfluoromethyl)-1,8-naphthyridine
CID 102367352
[(DPFN)Cu2AdCN](NTf2)2
CID 168305899
5-Methyl-2,4-diphenyl-3-(trifluoromethyl)-1,8-naphthyridine
CID 176424546
2,7-Bis(2-pyridyl)-1,8-naphthyridine
CID 12055315
2,6-Di(1,8-naphthyridin-2-yl)pyridine
CID 44725605

Frequently Asked Questions

What is the IUPAC name of tetrakis(acetonitrile);bis(copper(1+));2,7-dipyridin-2-yl-1,8-naphthyridine;bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide)?
The IUPAC name of tetrakis(acetonitrile);bis(copper(1+));2,7-dipyridin-2-yl-1,8-naphthyridine;bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide) (CID 139240742) is tetrakis(acetonitrile);bis(copper(1+));2,7-dipyridin-2-yl-1,8-naphthyridine;bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide).
What is the SMILES notation for tetrakis(acetonitrile);bis(copper(1+));2,7-dipyridin-2-yl-1,8-naphthyridine;bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide)?
The canonical SMILES for tetrakis(acetonitrile);bis(copper(1+));2,7-dipyridin-2-yl-1,8-naphthyridine;bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide) is CC#N.CC#N.CC#N.CC#N.FC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.FC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.[Cu+].[Cu+].c1ccc(-c2ccc3ccc(-c4ccccn4)nc3n2)nc1.
What is the InChIKey of tetrakis(acetonitrile);bis(copper(1+));2,7-dipyridin-2-yl-1,8-naphthyridine;bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide)?
The InChIKey is QHLWFQZUETUHLS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C32H12BF24.C18H12N4.4C2H3N.2Cu/c2*34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57;1-3-11-19-14(5-1)16-9-7-13-8-10-17(22-18(13)21-16)15-6-2-4-12-20-15;4*1-2-3;;/h2*1-12H;1-12H;4*1H3;;/q2*-1;;;;;;2*+1.
What are the key properties of tetrakis(acetonitrile);bis(copper(1+));2,7-dipyridin-2-yl-1,8-naphthyridine;bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide)?
tetrakis(acetonitrile);bis(copper(1+));2,7-dipyridin-2-yl-1,8-naphthyridine;bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide) has a molecular weight of 2302.05 g/mol, XLogP of 28.30, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(acetonitrile);bis(copper(1+));2,7-dipyridin-2-yl-1,8-naphthyridine;bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide) is sourced from PubChem (CID 139240742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).