acetonitrile;2-anthracen-9-yl-6-[[2,6-di(propan-2-yl)phenyl]iminomethyl]phenol;carbanide;nickel

C36H37N2NiO- — CID 135497174

IUPACacetonitrile;2-anthracen-9-yl-6-[[2,6-di(propan-2-yl)phenyl]iminomethyl]phenol;carbanide;nickel
SMILESCC#N.CC(C)c1cccc(C(C)C)c1/N=C/c1cccc(-c2c3ccccc3cc3ccccc23)c1O.[CH3-].[Ni]
InChIInChI=1S/C33H31NO.C2H3N.CH3.Ni/c1-21(2)26-16-10-17-27(22(3)4)32(26)34-20-25-13-9-18-30(33(25)35)31-28-14-7-5-11-23(28)19-24-12-6-8-15-29(24)31;1-2-3;;/h5-22,35H,1-4H3;1H3;1H3;/q;;-1;/b34-20+;;;
InChIKeyDNCNCMNYECDACY-VYMUYFMSSA-N
MW572.40 g/mol
LogP10.34
Rot. Bonds5

About acetonitrile;2-anthracen-9-yl-6-[[2,6-di(propan-2-yl)phenyl]iminomethyl]phenol;carbanide;nickel

acetonitrile;2-anthracen-9-yl-6-[[2,6-di(propan-2-yl)phenyl]iminomethyl]phenol;carbanide;nickel (PubChem CID 135497174) has the molecular formula C36H37N2NiO- and a molecular weight of 572.40 g/mol. Its IUPAC name is acetonitrile;2-anthracen-9-yl-6-[[2,6-di(propan-2-yl)phenyl]iminomethyl]phenol;carbanide;nickel.

Molecular Properties

Compound Nameacetonitrile;2-anthracen-9-yl-6-[[2,6-di(propan-2-yl)phenyl]iminomethyl]phenol;carbanide;nickel
PubChem CID135497174
Molecular FormulaC36H37N2NiO-
Molecular Weight572.40 g/mol
Exact Mass571.23
IUPAC Nameacetonitrile;2-anthracen-9-yl-6-[[2,6-di(propan-2-yl)phenyl]iminomethyl]phenol;carbanide;nickel
SMILESCC#N.CC(C)c1cccc(C(C)C)c1/N=C/c1cccc(-c2c3ccccc3cc3ccccc23)c1O.[CH3-].[Ni]
InChIInChI=1S/C33H31NO.C2H3N.CH3.Ni/c1-21(2)26-16-10-17-27(22(3)4)32(26)34-20-25-13-9-18-30(33(25)35)31-28-14-7-5-11-23(28)19-24-12-6-8-15-29(24)31;1-2-3;;/h5-22,35H,1-4H3;1H3;1H3;/q;;-1;/b34-20+;;;
InChIKeyDNCNCMNYECDACY-VYMUYFMSSA-N
XLogP10.34
TPSA56.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.40
LogP ≤ 510.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetonitrile;2-anthracen-9-yl-6-[[2,6-di(propan-2-yl)phenyl]iminomethyl]phenol;carbanide;nickel?
The IUPAC name of acetonitrile;2-anthracen-9-yl-6-[[2,6-di(propan-2-yl)phenyl]iminomethyl]phenol;carbanide;nickel (CID 135497174) is acetonitrile;2-anthracen-9-yl-6-[[2,6-di(propan-2-yl)phenyl]iminomethyl]phenol;carbanide;nickel.
What is the SMILES notation for acetonitrile;2-anthracen-9-yl-6-[[2,6-di(propan-2-yl)phenyl]iminomethyl]phenol;carbanide;nickel?
The canonical SMILES for acetonitrile;2-anthracen-9-yl-6-[[2,6-di(propan-2-yl)phenyl]iminomethyl]phenol;carbanide;nickel is CC#N.CC(C)c1cccc(C(C)C)c1/N=C/c1cccc(-c2c3ccccc3cc3ccccc23)c1O.[CH3-].[Ni].
What is the InChIKey of acetonitrile;2-anthracen-9-yl-6-[[2,6-di(propan-2-yl)phenyl]iminomethyl]phenol;carbanide;nickel?
The InChIKey is DNCNCMNYECDACY-VYMUYFMSSA-N. The full InChI is InChI=1S/C33H31NO.C2H3N.CH3.Ni/c1-21(2)26-16-10-17-27(22(3)4)32(26)34-20-25-13-9-18-30(33(25)35)31-28-14-7-5-11-23(28)19-24-12-6-8-15-29(24)31;1-2-3;;/h5-22,35H,1-4H3;1H3;1H3;/q;;-1;/b34-20+;;;.
What are the key properties of acetonitrile;2-anthracen-9-yl-6-[[2,6-di(propan-2-yl)phenyl]iminomethyl]phenol;carbanide;nickel?
acetonitrile;2-anthracen-9-yl-6-[[2,6-di(propan-2-yl)phenyl]iminomethyl]phenol;carbanide;nickel has a molecular weight of 572.40 g/mol, XLogP of 10.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;2-anthracen-9-yl-6-[[2,6-di(propan-2-yl)phenyl]iminomethyl]phenol;carbanide;nickel is sourced from PubChem (CID 135497174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).