dicopper;bis(5-tert-butyl-2-methoxy-N,N-bis(pyridin-2-ylmethyl)aniline);bis(tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide);dihydroxide

C94H56B2Cu2F40N6O4 — CID 139115335

IUPACdicopper;bis(5-tert-butyl-2-methoxy-N,N-bis(pyridin-2-ylmethyl)aniline);bis(tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide);dihydroxide
SMILESCOc1ccc(C(C)(C)C)cc1N(Cc1ccccn1)Cc1ccccn1.COc1ccc(C(C)(C)C)cc1N(Cc1ccccn1)Cc1ccccn1.Fc1c(F)c(F)c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.Fc1c(F)c(F)c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.[Cu+2].[Cu+2].[OH-].[OH-]
InChIInChI=1S/2C24BF20.2C23H27N3O.2Cu.2H2O/c2*26-5-1(6(27)14(35)21(42)13(5)34)25(2-7(28)15(36)22(43)16(37)8(2)29,3-9(30)17(38)23(44)18(39)10(3)31)4-11(32)19(40)24(45)20(41)12(4)33;2*1-23(2,3)18-11-12-22(27-4)21(15-18)26(16-19-9-5-7-13-24-19)17-20-10-6-8-14-25-20;;;;/h;;2*5-15H,16-17H2,1-4H3;;;2*1H2/q2*-1;;;2*+2;;/p-2
InChIKeyBSTDDFGCMDUVBE-UHFFFAOYSA-L
MW2242.16 g/mol
LogP21.31
Rot. Bonds20

About dicopper;bis(5-tert-butyl-2-methoxy-N,N-bis(pyridin-2-ylmethyl)aniline);bis(tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide);dihydroxide

dicopper;bis(5-tert-butyl-2-methoxy-N,N-bis(pyridin-2-ylmethyl)aniline);bis(tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide);dihydroxide (PubChem CID 139115335) has the molecular formula C94H56B2Cu2F40N6O4 and a molecular weight of 2242.16 g/mol. Its IUPAC name is dicopper;bis(5-tert-butyl-2-methoxy-N,N-bis(pyridin-2-ylmethyl)aniline);bis(tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide);dihydroxide.

Molecular Properties

Compound Namedicopper;bis(5-tert-butyl-2-methoxy-N,N-bis(pyridin-2-ylmethyl)aniline);bis(tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide);dihydroxide
PubChem CID139115335
Molecular FormulaC94H56B2Cu2F40N6O4
Molecular Weight2242.16 g/mol
Exact Mass2240.25
IUPAC Namedicopper;bis(5-tert-butyl-2-methoxy-N,N-bis(pyridin-2-ylmethyl)aniline);bis(tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide);dihydroxide
SMILESCOc1ccc(C(C)(C)C)cc1N(Cc1ccccn1)Cc1ccccn1.COc1ccc(C(C)(C)C)cc1N(Cc1ccccn1)Cc1ccccn1.Fc1c(F)c(F)c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.Fc1c(F)c(F)c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.[Cu+2].[Cu+2].[OH-].[OH-]
InChIInChI=1S/2C24BF20.2C23H27N3O.2Cu.2H2O/c2*26-5-1(6(27)14(35)21(42)13(5)34)25(2-7(28)15(36)22(43)16(37)8(2)29,3-9(30)17(38)23(44)18(39)10(3)31)4-11(32)19(40)24(45)20(41)12(4)33;2*1-23(2,3)18-11-12-22(27-4)21(15-18)26(16-19-9-5-7-13-24-19)17-20-10-6-8-14-25-20;;;;/h;;2*5-15H,16-17H2,1-4H3;;;2*1H2/q2*-1;;;2*+2;;/p-2
InChIKeyBSTDDFGCMDUVBE-UHFFFAOYSA-L
XLogP21.31
TPSA136.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms148
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002242.16
LogP ≤ 521.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dicopper;bis(5-tert-butyl-2-methoxy-N,N-bis(pyridin-2-ylmethyl)aniline);bis(tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide);dihydroxide?
The IUPAC name of dicopper;bis(5-tert-butyl-2-methoxy-N,N-bis(pyridin-2-ylmethyl)aniline);bis(tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide);dihydroxide (CID 139115335) is dicopper;bis(5-tert-butyl-2-methoxy-N,N-bis(pyridin-2-ylmethyl)aniline);bis(tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide);dihydroxide.
What is the SMILES notation for dicopper;bis(5-tert-butyl-2-methoxy-N,N-bis(pyridin-2-ylmethyl)aniline);bis(tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide);dihydroxide?
The canonical SMILES for dicopper;bis(5-tert-butyl-2-methoxy-N,N-bis(pyridin-2-ylmethyl)aniline);bis(tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide);dihydroxide is COc1ccc(C(C)(C)C)cc1N(Cc1ccccn1)Cc1ccccn1.COc1ccc(C(C)(C)C)cc1N(Cc1ccccn1)Cc1ccccn1.Fc1c(F)c(F)c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.Fc1c(F)c(F)c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.[Cu+2].[Cu+2].[OH-].[OH-].
What is the InChIKey of dicopper;bis(5-tert-butyl-2-methoxy-N,N-bis(pyridin-2-ylmethyl)aniline);bis(tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide);dihydroxide?
The InChIKey is BSTDDFGCMDUVBE-UHFFFAOYSA-L. The full InChI is InChI=1S/2C24BF20.2C23H27N3O.2Cu.2H2O/c2*26-5-1(6(27)14(35)21(42)13(5)34)25(2-7(28)15(36)22(43)16(37)8(2)29,3-9(30)17(38)23(44)18(39)10(3)31)4-11(32)19(40)24(45)20(41)12(4)33;2*1-23(2,3)18-11-12-22(27-4)21(15-18)26(16-19-9-5-7-13-24-19)17-20-10-6-8-14-25-20;;;;/h;;2*5-15H,16-17H2,1-4H3;;;2*1H2/q2*-1;;;2*+2;;/p-2.
What are the key properties of dicopper;bis(5-tert-butyl-2-methoxy-N,N-bis(pyridin-2-ylmethyl)aniline);bis(tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide);dihydroxide?
dicopper;bis(5-tert-butyl-2-methoxy-N,N-bis(pyridin-2-ylmethyl)aniline);bis(tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide);dihydroxide has a molecular weight of 2242.16 g/mol, XLogP of 21.31, 20 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;bis(5-tert-butyl-2-methoxy-N,N-bis(pyridin-2-ylmethyl)aniline);bis(tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide);dihydroxide is sourced from PubChem (CID 139115335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).