hexakis(copper(1+));tris(4-[[7-[(3,5-diphenylpyrazol-1-id-4-yl)methyl]naphthalen-2-yl]methyl]-3,5-diphenylpyrazol-1-ide)

C126H90Cu6N12 — CID 139160546

IUPAChexakis(copper(1+));tris(4-[[7-[(3,5-diphenylpyrazol-1-id-4-yl)methyl]naphthalen-2-yl]methyl]-3,5-diphenylpyrazol-1-ide)
SMILES[Cu+].[Cu+].[Cu+].[Cu+].[Cu+].[Cu+].c1ccc(-c2n[n-]c(-c3ccccc3)c2Cc2ccc3ccc(Cc4c(-c5ccccc5)n[n-]c4-c4ccccc4)cc3c2)cc1.c1ccc(-c2n[n-]c(-c3ccccc3)c2Cc2ccc3ccc(Cc4c(-c5ccccc5)n[n-]c4-c4ccccc4)cc3c2)cc1.c1ccc(-c2n[n-]c(-c3ccccc3)c2Cc2ccc3ccc(Cc4c(-c5ccccc5)n[n-]c4-c4ccccc4)cc3c2)cc1
InChIInChI=1S/3C42H30N4.6Cu/c3*1-5-13-32(14-6-1)39-37(40(44-43-39)33-15-7-2-8-16-33)27-29-21-23-31-24-22-30(26-36(31)25-29)28-38-41(34-17-9-3-10-18-34)45-46-42(38)35-19-11-4-12-20-35;;;;;;/h3*1-26H,27-28H2;;;;;;/q3*-2;6*+1
InChIKeyINTYPUJOXAPEKH-UHFFFAOYSA-N
MW2153.47 g/mol
LogP28.17
Rot. Bonds24

About hexakis(copper(1+));tris(4-[[7-[(3,5-diphenylpyrazol-1-id-4-yl)methyl]naphthalen-2-yl]methyl]-3,5-diphenylpyrazol-1-ide)

hexakis(copper(1+));tris(4-[[7-[(3,5-diphenylpyrazol-1-id-4-yl)methyl]naphthalen-2-yl]methyl]-3,5-diphenylpyrazol-1-ide) (PubChem CID 139160546) has the molecular formula C126H90Cu6N12 and a molecular weight of 2153.47 g/mol. Its IUPAC name is hexakis(copper(1+));tris(4-[[7-[(3,5-diphenylpyrazol-1-id-4-yl)methyl]naphthalen-2-yl]methyl]-3,5-diphenylpyrazol-1-ide).

Molecular Properties

Compound Namehexakis(copper(1+));tris(4-[[7-[(3,5-diphenylpyrazol-1-id-4-yl)methyl]naphthalen-2-yl]methyl]-3,5-diphenylpyrazol-1-ide)
PubChem CID139160546
Molecular FormulaC126H90Cu6N12
Molecular Weight2153.47 g/mol
Exact Mass2148.32
IUPAC Namehexakis(copper(1+));tris(4-[[7-[(3,5-diphenylpyrazol-1-id-4-yl)methyl]naphthalen-2-yl]methyl]-3,5-diphenylpyrazol-1-ide)
SMILES[Cu+].[Cu+].[Cu+].[Cu+].[Cu+].[Cu+].c1ccc(-c2n[n-]c(-c3ccccc3)c2Cc2ccc3ccc(Cc4c(-c5ccccc5)n[n-]c4-c4ccccc4)cc3c2)cc1.c1ccc(-c2n[n-]c(-c3ccccc3)c2Cc2ccc3ccc(Cc4c(-c5ccccc5)n[n-]c4-c4ccccc4)cc3c2)cc1.c1ccc(-c2n[n-]c(-c3ccccc3)c2Cc2ccc3ccc(Cc4c(-c5ccccc5)n[n-]c4-c4ccccc4)cc3c2)cc1
InChIInChI=1S/3C42H30N4.6Cu/c3*1-5-13-32(14-6-1)39-37(40(44-43-39)33-15-7-2-8-16-33)27-29-21-23-31-24-22-30(26-36(31)25-29)28-38-41(34-17-9-3-10-18-34)45-46-42(38)35-19-11-4-12-20-35;;;;;;/h3*1-26H,27-28H2;;;;;;/q3*-2;6*+1
InChIKeyINTYPUJOXAPEKH-UHFFFAOYSA-N
XLogP28.17
TPSA161.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms144
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002153.47
LogP ≤ 528.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Hexakis(3,5-bis(trifluoromethyl)pyrazol-1-ide);hexakis(copper(1+));naphthalene
CID 139177053
cyclo-Tris(mu~2~-3-phenyl-1H-pyrazole)tricopper(I)
CID 139069871
Dodecasilver;heptakis(3-methyl-5-phenylpyrazol-1-ide);pentakis(5-methyl-3-phenylpyrazol-1-ide)
CID 139146360
Hexasilver;hexakis(3,5-dimethyl-4-[[4-(1,2,2-triphenylethenyl)phenyl]methyl]pyrazol-1-ide)
CID 139174014
Hexasilver;chloroform;hexakis(4-methyl-3,5-diphenylpyrazol-1-ide)
CID 139198410
5-[4,5-bis(3-phenyl-1H-pyrazol-5-yl)-2-(5-phenyl-1H-pyrazol-3-yl)phenyl]-3-phenyl-1H-pyrazole
CID 136960772
5-phenyl-3-[2,4,5-tris(5-phenyl-1H-pyrazol-3-yl)phenyl]-1H-pyrazole
CID 137156890
3-[4-[4-[5-[2,5-bis[3-(3-methylphenyl)-1H-pyrazol-5-yl]phenyl]-1H-pyrazol-3-yl]-2-methylphenyl]phenyl]-5-[3-(3-phenyl-1H-pyrazol-5-yl)-5-(5-phenyl-1H-pyrazol-3-yl)phenyl]-1H-pyrazole
CID 147807635
3-[4-[4-[4-benzyl-5-[3-(4-benzyl-3-phenyl-1H-pyrazol-5-yl)phenyl]-1H-pyrazol-3-yl]phenyl]phenyl]-5-[3-(3,4-diphenyl-1H-pyrazol-5-yl)phenyl]-4-phenyl-1H-pyrazole
CID 148287246
3-[2-methyl-4-[2-methyl-4-[5-[3-(3-phenyl-1H-pyrazol-5-yl)phenyl]-1H-pyrazol-3-yl]phenyl]phenyl]-5-[3-(3-phenyl-1H-pyrazol-5-yl)phenyl]-1H-pyrazole
CID 148638409
4-ethyl-5-[3-(4-ethyl-3-phenyl-1H-pyrazol-5-yl)phenyl]-3-[4-[4-[4-methyl-5-[3-(4-methyl-3-phenyl-1H-pyrazol-5-yl)phenyl]-1H-pyrazol-3-yl]phenyl]phenyl]-1H-pyrazole
CID 148711962
3-(3-methylphenyl)-5-[3-[3-[3-methyl-4-[3-[5-[4-(3-phenyl-1H-pyrazol-5-yl)phenyl]-1H-pyrazol-3-yl]phenyl]phenyl]-1H-pyrazol-5-yl]phenyl]-1H-pyrazole
CID 153077723

Frequently Asked Questions

What is the IUPAC name of hexakis(copper(1+));tris(4-[[7-[(3,5-diphenylpyrazol-1-id-4-yl)methyl]naphthalen-2-yl]methyl]-3,5-diphenylpyrazol-1-ide)?
The IUPAC name of hexakis(copper(1+));tris(4-[[7-[(3,5-diphenylpyrazol-1-id-4-yl)methyl]naphthalen-2-yl]methyl]-3,5-diphenylpyrazol-1-ide) (CID 139160546) is hexakis(copper(1+));tris(4-[[7-[(3,5-diphenylpyrazol-1-id-4-yl)methyl]naphthalen-2-yl]methyl]-3,5-diphenylpyrazol-1-ide).
What is the SMILES notation for hexakis(copper(1+));tris(4-[[7-[(3,5-diphenylpyrazol-1-id-4-yl)methyl]naphthalen-2-yl]methyl]-3,5-diphenylpyrazol-1-ide)?
The canonical SMILES for hexakis(copper(1+));tris(4-[[7-[(3,5-diphenylpyrazol-1-id-4-yl)methyl]naphthalen-2-yl]methyl]-3,5-diphenylpyrazol-1-ide) is [Cu+].[Cu+].[Cu+].[Cu+].[Cu+].[Cu+].c1ccc(-c2n[n-]c(-c3ccccc3)c2Cc2ccc3ccc(Cc4c(-c5ccccc5)n[n-]c4-c4ccccc4)cc3c2)cc1.c1ccc(-c2n[n-]c(-c3ccccc3)c2Cc2ccc3ccc(Cc4c(-c5ccccc5)n[n-]c4-c4ccccc4)cc3c2)cc1.c1ccc(-c2n[n-]c(-c3ccccc3)c2Cc2ccc3ccc(Cc4c(-c5ccccc5)n[n-]c4-c4ccccc4)cc3c2)cc1.
What is the InChIKey of hexakis(copper(1+));tris(4-[[7-[(3,5-diphenylpyrazol-1-id-4-yl)methyl]naphthalen-2-yl]methyl]-3,5-diphenylpyrazol-1-ide)?
The InChIKey is INTYPUJOXAPEKH-UHFFFAOYSA-N. The full InChI is InChI=1S/3C42H30N4.6Cu/c3*1-5-13-32(14-6-1)39-37(40(44-43-39)33-15-7-2-8-16-33)27-29-21-23-31-24-22-30(26-36(31)25-29)28-38-41(34-17-9-3-10-18-34)45-46-42(38)35-19-11-4-12-20-35;;;;;;/h3*1-26H,27-28H2;;;;;;/q3*-2;6*+1.
What are the key properties of hexakis(copper(1+));tris(4-[[7-[(3,5-diphenylpyrazol-1-id-4-yl)methyl]naphthalen-2-yl]methyl]-3,5-diphenylpyrazol-1-ide)?
hexakis(copper(1+));tris(4-[[7-[(3,5-diphenylpyrazol-1-id-4-yl)methyl]naphthalen-2-yl]methyl]-3,5-diphenylpyrazol-1-ide) has a molecular weight of 2153.47 g/mol, XLogP of 28.17, 24 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for hexakis(copper(1+));tris(4-[[7-[(3,5-diphenylpyrazol-1-id-4-yl)methyl]naphthalen-2-yl]methyl]-3,5-diphenylpyrazol-1-ide) is sourced from PubChem (CID 139160546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).