nickel;5,6,7,8-tetraphenoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane

C56H72N8NiO4 — CID 173332904

IUPACnickel;5,6,7,8-tetraphenoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
SMILES[Ni].c1ccc(OC2C(Oc3ccccc3)C(Oc3ccccc3)C3C4NC5NC(NC6NC(NC7NC(NC(N4)C3C2Oc2ccccc2)C2CCCCC72)C2CCCCC62)C2CCCCC52)cc1
InChIInChI=1S/C56H72N8O4.Ni/c1-5-19-33(20-6-1)65-45-43-44(46(66-34-21-7-2-8-22-34)48(68-36-25-11-4-12-26-36)47(45)67-35-23-9-3-10-24-35)56-63-54-42-32-18-16-30-40(42)52(61-54)59-50-38-28-14-13-27-37(38)49(57-50)58-51-39-29-15-17-31-41(39)53(60-51)62-55(43)64-56;/h1-12,19-26,37-64H,13-18,27-32H2;
InChIKeyQRZCVYOFAAAZHN-UHFFFAOYSA-N
MW979.94 g/mol
LogP6.83
Rot. Bonds8

About nickel;5,6,7,8-tetraphenoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane

nickel;5,6,7,8-tetraphenoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane (PubChem CID 173332904) has the molecular formula C56H72N8NiO4 and a molecular weight of 979.94 g/mol. Its IUPAC name is nickel;5,6,7,8-tetraphenoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane.

Molecular Properties

Compound Namenickel;5,6,7,8-tetraphenoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
PubChem CID173332904
Molecular FormulaC56H72N8NiO4
Molecular Weight979.94 g/mol
Exact Mass978.50
IUPAC Namenickel;5,6,7,8-tetraphenoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
SMILES[Ni].c1ccc(OC2C(Oc3ccccc3)C(Oc3ccccc3)C3C4NC5NC(NC6NC(NC7NC(NC(N4)C3C2Oc2ccccc2)C2CCCCC72)C2CCCCC62)C2CCCCC52)cc1
InChIInChI=1S/C56H72N8O4.Ni/c1-5-19-33(20-6-1)65-45-43-44(46(66-34-21-7-2-8-22-34)48(68-36-25-11-4-12-26-36)47(45)67-35-23-9-3-10-24-35)56-63-54-42-32-18-16-30-40(42)52(61-54)59-50-38-28-14-13-27-37(38)49(57-50)58-51-39-29-15-17-31-41(39)53(60-51)62-55(43)64-56;/h1-12,19-26,37-64H,13-18,27-32H2;
InChIKeyQRZCVYOFAAAZHN-UHFFFAOYSA-N
XLogP6.83
TPSA133.16 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms69
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500979.94
LogP ≤ 56.83
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Analyze nickel;5,6,7,8-tetraphenoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane with MolForge

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Frequently Asked Questions

What is the IUPAC name of nickel;5,6,7,8-tetraphenoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane?
The IUPAC name of nickel;5,6,7,8-tetraphenoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane (CID 173332904) is nickel;5,6,7,8-tetraphenoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane.
What is the SMILES notation for nickel;5,6,7,8-tetraphenoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane?
The canonical SMILES for nickel;5,6,7,8-tetraphenoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane is [Ni].c1ccc(OC2C(Oc3ccccc3)C(Oc3ccccc3)C3C4NC5NC(NC6NC(NC7NC(NC(N4)C3C2Oc2ccccc2)C2CCCCC72)C2CCCCC62)C2CCCCC52)cc1.
What is the InChIKey of nickel;5,6,7,8-tetraphenoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane?
The InChIKey is QRZCVYOFAAAZHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H72N8O4.Ni/c1-5-19-33(20-6-1)65-45-43-44(46(66-34-21-7-2-8-22-34)48(68-36-25-11-4-12-26-36)47(45)67-35-23-9-3-10-24-35)56-63-54-42-32-18-16-30-40(42)52(61-54)59-50-38-28-14-13-27-37(38)49(57-50)58-51-39-29-15-17-31-41(39)53(60-51)62-55(43)64-56;/h1-12,19-26,37-64H,13-18,27-32H2;.
What are the key properties of nickel;5,6,7,8-tetraphenoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane?
nickel;5,6,7,8-tetraphenoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane has a molecular weight of 979.94 g/mol, XLogP of 6.83, 8 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for nickel;5,6,7,8-tetraphenoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane is sourced from PubChem (CID 173332904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).