1-tert-butyl-4-ethynylbenzene;ethene;ethynylbenzene;2-isocyano-1,3-dimethylbenzene;tetrakis(nickel(3+));tetrakis(2-(3-phenylbenzene-2-id-1-yl)pyridine)

C99H74N5Ni4+ — CID 161051583

IUPAC1-tert-butyl-4-ethynylbenzene;ethene;ethynylbenzene;2-isocyano-1,3-dimethylbenzene;tetrakis(nickel(3+));tetrakis(2-(3-phenylbenzene-2-id-1-yl)pyridine)
SMILES[C-]#Cc1ccc(C(C)(C)C)cc1.[C-]#Cc1ccccc1.[C-]#[N+]c1c(C)cccc1C.[H][C-]=C.[Ni+3].[Ni+3].[Ni+3].[Ni+3].[c-]1ccccc1-c1[c-]c(-c2ccccn2)ccc1.[c-]1ccccc1-c1[c-]c(-c2ccccn2)ccc1.[c-]1ccccc1-c1[c-]c(-c2ccccn2)ccc1.[c-]1ccccc1-c1[c-]c(-c2ccccn2)ccc1
InChIInChI=1S/4C17H11N.C12H13.C9H9N.C8H5.C2H3.4Ni/c4*1-2-7-14(8-3-1)15-9-6-10-16(13-15)17-11-4-5-12-18-17;1-5-10-6-8-11(9-7-10)12(2,3)4;1-7-5-4-6-8(2)9(7)10-3;1-2-8-6-4-3-5-7-8;1-2;;;;/h4*1-7,9-12H;6-9H,2-4H3;4-6H,1-2H3;3-7H;1H,2H2;;;;/q4*-2;-1;;2*-1;4*+3
InChIKeyDVQHLQVFMJIZBR-UHFFFAOYSA-N
MW1568.49 g/mol
LogP24.06
Rot. Bonds8

About 1-tert-butyl-4-ethynylbenzene;ethene;ethynylbenzene;2-isocyano-1,3-dimethylbenzene;tetrakis(nickel(3+));tetrakis(2-(3-phenylbenzene-2-id-1-yl)pyridine)

1-tert-butyl-4-ethynylbenzene;ethene;ethynylbenzene;2-isocyano-1,3-dimethylbenzene;tetrakis(nickel(3+));tetrakis(2-(3-phenylbenzene-2-id-1-yl)pyridine) (PubChem CID 161051583) has the molecular formula C99H74N5Ni4+ and a molecular weight of 1568.49 g/mol. Its IUPAC name is 1-tert-butyl-4-ethynylbenzene;ethene;ethynylbenzene;2-isocyano-1,3-dimethylbenzene;tetrakis(nickel(3+));tetrakis(2-(3-phenylbenzene-2-id-1-yl)pyridine).

Molecular Properties

Compound Name1-tert-butyl-4-ethynylbenzene;ethene;ethynylbenzene;2-isocyano-1,3-dimethylbenzene;tetrakis(nickel(3+));tetrakis(2-(3-phenylbenzene-2-id-1-yl)pyridine)
PubChem CID161051583
Molecular FormulaC99H74N5Ni4+
Molecular Weight1568.49 g/mol
Exact Mass1564.34
IUPAC Name1-tert-butyl-4-ethynylbenzene;ethene;ethynylbenzene;2-isocyano-1,3-dimethylbenzene;tetrakis(nickel(3+));tetrakis(2-(3-phenylbenzene-2-id-1-yl)pyridine)
SMILES[C-]#Cc1ccc(C(C)(C)C)cc1.[C-]#Cc1ccccc1.[C-]#[N+]c1c(C)cccc1C.[H][C-]=C.[Ni+3].[Ni+3].[Ni+3].[Ni+3].[c-]1ccccc1-c1[c-]c(-c2ccccn2)ccc1.[c-]1ccccc1-c1[c-]c(-c2ccccn2)ccc1.[c-]1ccccc1-c1[c-]c(-c2ccccn2)ccc1.[c-]1ccccc1-c1[c-]c(-c2ccccn2)ccc1
InChIInChI=1S/4C17H11N.C12H13.C9H9N.C8H5.C2H3.4Ni/c4*1-2-7-14(8-3-1)15-9-6-10-16(13-15)17-11-4-5-12-18-17;1-5-10-6-8-11(9-7-10)12(2,3)4;1-7-5-4-6-8(2)9(7)10-3;1-2-8-6-4-3-5-7-8;1-2;;;;/h4*1-7,9-12H;6-9H,2-4H3;4-6H,1-2H3;3-7H;1H,2H2;;;;/q4*-2;-1;;2*-1;4*+3
InChIKeyDVQHLQVFMJIZBR-UHFFFAOYSA-N
XLogP24.06
TPSA55.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms108
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001568.49
LogP ≤ 524.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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;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
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;1-methyl-2-phenylbenzene-3-ide;bis(2-phenylpyridine)
CID 168726074
iridium;2-[3-(3-pyridin-2-ylbenzene-2-id-1-yl)benzene-2-id-1-yl]pyridine;2-pyridin-2-ylpyridine
CID 171470504
iridium;tris(2-phenylpyridine)
CID 23386734
iridium;2-(2-methylphenyl)-4-phenylpyridine;2-phenylpyridine
CID 166502440
CID 161225125
CID 161225125
2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;iridium(3+);bis(2-phenylpyridine)
CID 59156326
2,3-diisocyano-4-(5-methyl-4-phenyl-2-pyridinyl)benzene-5-ide-1-carbonitrile;iridium;2-phenylpyridine
CID 168821652
bis(chloroiridium(2+));tetrakis(2-phenylpyridine)
CID 54724512
cyanic acid;nickel(2+);tetrakis(nickel(3+));pentakis(2-(3-phenylbenzene-2-id-1-yl)pyridine);propane;cyanide;isocyanate;isothiocyanate;thiocyanate
CID 161185198

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-ethynylbenzene;ethene;ethynylbenzene;2-isocyano-1,3-dimethylbenzene;tetrakis(nickel(3+));tetrakis(2-(3-phenylbenzene-2-id-1-yl)pyridine)?
The IUPAC name of 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) is 1-tert-butyl-4-ethynylbenzene;ethene;ethynylbenzene;2-isocyano-1,3-dimethylbenzene;tetrakis(nickel(3+));tetrakis(2-(3-phenylbenzene-2-id-1-yl)pyridine).
What is the SMILES notation for 1-tert-butyl-4-ethynylbenzene;ethene;ethynylbenzene;2-isocyano-1,3-dimethylbenzene;tetrakis(nickel(3+));tetrakis(2-(3-phenylbenzene-2-id-1-yl)pyridine)?
The canonical SMILES for 1-tert-butyl-4-ethynylbenzene;ethene;ethynylbenzene;2-isocyano-1,3-dimethylbenzene;tetrakis(nickel(3+));tetrakis(2-(3-phenylbenzene-2-id-1-yl)pyridine) is [C-]#Cc1ccc(C(C)(C)C)cc1.[C-]#Cc1ccccc1.[C-]#[N+]c1c(C)cccc1C.[H][C-]=C.[Ni+3].[Ni+3].[Ni+3].[Ni+3].[c-]1ccccc1-c1[c-]c(-c2ccccn2)ccc1.[c-]1ccccc1-c1[c-]c(-c2ccccn2)ccc1.[c-]1ccccc1-c1[c-]c(-c2ccccn2)ccc1.[c-]1ccccc1-c1[c-]c(-c2ccccn2)ccc1.
What is the InChIKey of 1-tert-butyl-4-ethynylbenzene;ethene;ethynylbenzene;2-isocyano-1,3-dimethylbenzene;tetrakis(nickel(3+));tetrakis(2-(3-phenylbenzene-2-id-1-yl)pyridine)?
The InChIKey is DVQHLQVFMJIZBR-UHFFFAOYSA-N. The full InChI is InChI=1S/4C17H11N.C12H13.C9H9N.C8H5.C2H3.4Ni/c4*1-2-7-14(8-3-1)15-9-6-10-16(13-15)17-11-4-5-12-18-17;1-5-10-6-8-11(9-7-10)12(2,3)4;1-7-5-4-6-8(2)9(7)10-3;1-2-8-6-4-3-5-7-8;1-2;;;;/h4*1-7,9-12H;6-9H,2-4H3;4-6H,1-2H3;3-7H;1H,2H2;;;;/q4*-2;-1;;2*-1;4*+3.
What are the key properties of 1-tert-butyl-4-ethynylbenzene;ethene;ethynylbenzene;2-isocyano-1,3-dimethylbenzene;tetrakis(nickel(3+));tetrakis(2-(3-phenylbenzene-2-id-1-yl)pyridine)?
1-tert-butyl-4-ethynylbenzene;ethene;ethynylbenzene;2-isocyano-1,3-dimethylbenzene;tetrakis(nickel(3+));tetrakis(2-(3-phenylbenzene-2-id-1-yl)pyridine) has a molecular weight of 1568.49 g/mol, XLogP of 24.06, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-ethynylbenzene;ethene;ethynylbenzene;2-isocyano-1,3-dimethylbenzene;tetrakis(nickel(3+));tetrakis(2-(3-phenylbenzene-2-id-1-yl)pyridine) is sourced from PubChem (CID 161051583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).