1-tert-butyl-4-ethynylbenzene;ethynylbenzene;bis(2-isocyano-1,3-dimethylbenzene);methane;tetrakis(nickel(2+));tetrakis(2-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine);perchlorate

C103H84ClN10Ni4O4+ — CID 158929017

IUPAC1-tert-butyl-4-ethynylbenzene;ethynylbenzene;bis(2-isocyano-1,3-dimethylbenzene);methane;tetrakis(nickel(2+));tetrakis(2-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine);perchlorate
SMILESC.[C-]#Cc1ccc(C(C)(C)C)cc1.[C-]#Cc1ccccc1.[C-]#[N+]c1c(C)cccc1C.[C-]#[N+]c1c(C)cccc1C.[Ni+2].[Ni+2].[Ni+2].[Ni+2].[O-][Cl+3]([O-])([O-])[O-].[c-]1c(-c2ccccn2)cccc1-c1ccccn1.[c-]1c(-c2ccccn2)cccc1-c1ccccn1.[c-]1c(-c2ccccn2)cccc1-c1ccccn1.[c-]1c(-c2ccccn2)cccc1-c1ccccn1
InChIInChI=1S/4C16H11N2.C12H13.2C9H9N.C8H5.CH4.ClHO4.4Ni/c4*1-3-10-17-15(8-1)13-6-5-7-14(12-13)16-9-2-4-11-18-16;1-5-10-6-8-11(9-7-10)12(2,3)4;2*1-7-5-4-6-8(2)9(7)10-3;1-2-8-6-4-3-5-7-8;;2-1(3,4)5;;;;/h4*1-11H;6-9H,2-4H3;2*4-6H,1-2H3;3-7H;1H4;(H,2,3,4,5);;;;/q5*-1;;;-1;;;4*+2/p-1
InChIKeyDGZTZDZNLIMOEI-UHFFFAOYSA-M
MW1796.10 g/mol
LogP20.57
Rot. Bonds8

About 1-tert-butyl-4-ethynylbenzene;ethynylbenzene;bis(2-isocyano-1,3-dimethylbenzene);methane;tetrakis(nickel(2+));tetrakis(2-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine);perchlorate

1-tert-butyl-4-ethynylbenzene;ethynylbenzene;bis(2-isocyano-1,3-dimethylbenzene);methane;tetrakis(nickel(2+));tetrakis(2-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine);perchlorate (PubChem CID 158929017) has the molecular formula C103H84ClN10Ni4O4+ and a molecular weight of 1796.10 g/mol. Its IUPAC name is 1-tert-butyl-4-ethynylbenzene;ethynylbenzene;bis(2-isocyano-1,3-dimethylbenzene);methane;tetrakis(nickel(2+));tetrakis(2-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine);perchlorate.

Molecular Properties

Compound Name1-tert-butyl-4-ethynylbenzene;ethynylbenzene;bis(2-isocyano-1,3-dimethylbenzene);methane;tetrakis(nickel(2+));tetrakis(2-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine);perchlorate
PubChem CID158929017
Molecular FormulaC103H84ClN10Ni4O4+
Molecular Weight1796.10 g/mol
Exact Mass1791.38
IUPAC Name1-tert-butyl-4-ethynylbenzene;ethynylbenzene;bis(2-isocyano-1,3-dimethylbenzene);methane;tetrakis(nickel(2+));tetrakis(2-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine);perchlorate
SMILESC.[C-]#Cc1ccc(C(C)(C)C)cc1.[C-]#Cc1ccccc1.[C-]#[N+]c1c(C)cccc1C.[C-]#[N+]c1c(C)cccc1C.[Ni+2].[Ni+2].[Ni+2].[Ni+2].[O-][Cl+3]([O-])([O-])[O-].[c-]1c(-c2ccccn2)cccc1-c1ccccn1.[c-]1c(-c2ccccn2)cccc1-c1ccccn1.[c-]1c(-c2ccccn2)cccc1-c1ccccn1.[c-]1c(-c2ccccn2)cccc1-c1ccccn1
InChIInChI=1S/4C16H11N2.C12H13.2C9H9N.C8H5.CH4.ClHO4.4Ni/c4*1-3-10-17-15(8-1)13-6-5-7-14(12-13)16-9-2-4-11-18-16;1-5-10-6-8-11(9-7-10)12(2,3)4;2*1-7-5-4-6-8(2)9(7)10-3;1-2-8-6-4-3-5-7-8;;2-1(3,4)5;;;;/h4*1-11H;6-9H,2-4H3;2*4-6H,1-2H3;3-7H;1H4;(H,2,3,4,5);;;;/q5*-1;;;-1;;;4*+2/p-1
InChIKeyDGZTZDZNLIMOEI-UHFFFAOYSA-M
XLogP20.57
TPSA204.08 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms122
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001796.10
LogP ≤ 520.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-tert-butyl-4-ethynylbenzene;ethene;ethynylbenzene;2-isocyano-1,3-dimethylbenzene;tetrakis(nickel(3+));tetrakis(2-(3-phenylbenzene-2-id-1-yl)pyridine)
CID 161051583
ethynylbenzene;platinum(2+);2-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine
CID 21024826
4-ethynyl-N,N-diphenylaniline;gold;2-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine
CID 140592761
iridium;2-[3-(3-pyridin-2-ylbenzene-2-id-1-yl)benzene-2-id-1-yl]pyridine;2-pyridin-2-ylpyridine
CID 171470504
3,6-ditert-butyl-1-methyl-8-[6-(3-pyridin-2-ylbenzene-2-id-1-yl)-2-pyridinyl]carbazol-9-ide;nickel(2+)
CID 153499231
anisole;platinum;2-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine
CID 157414617
platinum;2-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine;trifluoromethanesulfonic acid
CID 21024803
2-[4-tert-butyl-6-(3-pyridin-2-ylbenzene-2-id-1-yl)-2-pyridinyl]phenol;nickel
CID 153499003
azane;cobalt(3+);bis(2-pyridin-2-ylpyridine);triperchlorate
CID 139154451
bromoplatinum(1+);5-methyl-2-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine
CID 58637296
2-[3-(3-tert-butyl-5-pyridin-2-ylbenzene-6-id-1-yl)oxybenzene-2-id-1-yl]pyridine;palladium(2+)
CID 162451616
palladium(2+);bis(2-pyridin-2-ylpyridine);diperchlorate
CID 19810782

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-ethynylbenzene;ethynylbenzene;bis(2-isocyano-1,3-dimethylbenzene);methane;tetrakis(nickel(2+));tetrakis(2-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine);perchlorate?
The IUPAC name of 1-tert-butyl-4-ethynylbenzene;ethynylbenzene;bis(2-isocyano-1,3-dimethylbenzene);methane;tetrakis(nickel(2+));tetrakis(2-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine);perchlorate (CID 158929017) is 1-tert-butyl-4-ethynylbenzene;ethynylbenzene;bis(2-isocyano-1,3-dimethylbenzene);methane;tetrakis(nickel(2+));tetrakis(2-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine);perchlorate.
What is the SMILES notation for 1-tert-butyl-4-ethynylbenzene;ethynylbenzene;bis(2-isocyano-1,3-dimethylbenzene);methane;tetrakis(nickel(2+));tetrakis(2-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine);perchlorate?
The canonical SMILES for 1-tert-butyl-4-ethynylbenzene;ethynylbenzene;bis(2-isocyano-1,3-dimethylbenzene);methane;tetrakis(nickel(2+));tetrakis(2-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine);perchlorate is C.[C-]#Cc1ccc(C(C)(C)C)cc1.[C-]#Cc1ccccc1.[C-]#[N+]c1c(C)cccc1C.[C-]#[N+]c1c(C)cccc1C.[Ni+2].[Ni+2].[Ni+2].[Ni+2].[O-][Cl+3]([O-])([O-])[O-].[c-]1c(-c2ccccn2)cccc1-c1ccccn1.[c-]1c(-c2ccccn2)cccc1-c1ccccn1.[c-]1c(-c2ccccn2)cccc1-c1ccccn1.[c-]1c(-c2ccccn2)cccc1-c1ccccn1.
What is the InChIKey of 1-tert-butyl-4-ethynylbenzene;ethynylbenzene;bis(2-isocyano-1,3-dimethylbenzene);methane;tetrakis(nickel(2+));tetrakis(2-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine);perchlorate?
The InChIKey is DGZTZDZNLIMOEI-UHFFFAOYSA-M. The full InChI is InChI=1S/4C16H11N2.C12H13.2C9H9N.C8H5.CH4.ClHO4.4Ni/c4*1-3-10-17-15(8-1)13-6-5-7-14(12-13)16-9-2-4-11-18-16;1-5-10-6-8-11(9-7-10)12(2,3)4;2*1-7-5-4-6-8(2)9(7)10-3;1-2-8-6-4-3-5-7-8;;2-1(3,4)5;;;;/h4*1-11H;6-9H,2-4H3;2*4-6H,1-2H3;3-7H;1H4;(H,2,3,4,5);;;;/q5*-1;;;-1;;;4*+2/p-1.
What are the key properties of 1-tert-butyl-4-ethynylbenzene;ethynylbenzene;bis(2-isocyano-1,3-dimethylbenzene);methane;tetrakis(nickel(2+));tetrakis(2-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine);perchlorate?
1-tert-butyl-4-ethynylbenzene;ethynylbenzene;bis(2-isocyano-1,3-dimethylbenzene);methane;tetrakis(nickel(2+));tetrakis(2-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine);perchlorate has a molecular weight of 1796.10 g/mol, XLogP of 20.57, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-ethynylbenzene;ethynylbenzene;bis(2-isocyano-1,3-dimethylbenzene);methane;tetrakis(nickel(2+));tetrakis(2-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine);perchlorate is sourced from PubChem (CID 158929017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).