carbonic acid;methanol;nickel;1,4,12,15,18,26,31,39-octazapentacyclo[13.13.13.16,10.120,24.133,37]tetratetraconta-6(44),7,9,20,22,24(43),33(42),34,36-nonaene

C39H64N8Ni2O5 — CID 6394275

IUPACcarbonic acid;methanol;nickel;1,4,12,15,18,26,31,39-octazapentacyclo[13.13.13.16,10.120,24.133,37]tetratetraconta-6(44),7,9,20,22,24(43),33(42),34,36-nonaene
SMILESCO.CO.O=C(O)O.[Ni].[Ni].c1cc2cc(c1)CNCCN1CCNCc3cccc(c3)CNCCN(CCNC2)CCNCc2cccc(c2)CNCC1
InChIInChI=1S/C36H54N8.CH2O3.2CH4O.2Ni/c1-4-31-22-32(5-1)26-38-11-17-44-19-13-40-28-34-7-2-6-33(23-34)27-39-12-18-43(16-10-37-25-31)20-14-41-29-35-8-3-9-36(24-35)30-42-15-21-44;2-1(3)4;2*1-2;;/h1-9,22-24,37-42H,10-21,25-30H2;(H2,2,3,4);2*2H,1H3;;
InChIKeyPWQWDKBDQVGQBQ-UHFFFAOYSA-N
MW842.38 g/mol
LogP1.69
Rot. Bonds

About carbonic acid;methanol;nickel;1,4,12,15,18,26,31,39-octazapentacyclo[13.13.13.16,10.120,24.133,37]tetratetraconta-6(44),7,9,20,22,24(43),33(42),34,36-nonaene

carbonic acid;methanol;nickel;1,4,12,15,18,26,31,39-octazapentacyclo[13.13.13.16,10.120,24.133,37]tetratetraconta-6(44),7,9,20,22,24(43),33(42),34,36-nonaene (PubChem CID 6394275) has the molecular formula C39H64N8Ni2O5 and a molecular weight of 842.38 g/mol. Its IUPAC name is carbonic acid;methanol;nickel;1,4,12,15,18,26,31,39-octazapentacyclo[13.13.13.16,10.120,24.133,37]tetratetraconta-6(44),7,9,20,22,24(43),33(42),34,36-nonaene.

Molecular Properties

Compound Namecarbonic acid;methanol;nickel;1,4,12,15,18,26,31,39-octazapentacyclo[13.13.13.16,10.120,24.133,37]tetratetraconta-6(44),7,9,20,22,24(43),33(42),34,36-nonaene
PubChem CID6394275
Molecular FormulaC39H64N8Ni2O5
Molecular Weight842.38 g/mol
Exact Mass840.37
IUPAC Namecarbonic acid;methanol;nickel;1,4,12,15,18,26,31,39-octazapentacyclo[13.13.13.16,10.120,24.133,37]tetratetraconta-6(44),7,9,20,22,24(43),33(42),34,36-nonaene
SMILESCO.CO.O=C(O)O.[Ni].[Ni].c1cc2cc(c1)CNCCN1CCNCc3cccc(c3)CNCCN(CCNC2)CCNCc2cccc(c2)CNCC1
InChIInChI=1S/C36H54N8.CH2O3.2CH4O.2Ni/c1-4-31-22-32(5-1)26-38-11-17-44-19-13-40-28-34-7-2-6-33(23-34)27-39-12-18-43(16-10-37-25-31)20-14-41-29-35-8-3-9-36(24-35)30-42-15-21-44;2-1(3)4;2*1-2;;/h1-9,22-24,37-42H,10-21,25-30H2;(H2,2,3,4);2*2H,1H3;;
InChIKeyPWQWDKBDQVGQBQ-UHFFFAOYSA-N
XLogP1.69
TPSA176.65 Ų
H-Bond Donors10
H-Bond Acceptors11
Rotatable Bonds
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500842.38
LogP ≤ 51.69
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1011

Analyze carbonic acid;methanol;nickel;1,4,12,15,18,26,31,39-octazapentacyclo[13.13.13.16,10.120,24.133,37]tetratetraconta-6(44),7,9,20,22,24(43),33(42),34,36-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of carbonic acid;methanol;nickel;1,4,12,15,18,26,31,39-octazapentacyclo[13.13.13.16,10.120,24.133,37]tetratetraconta-6(44),7,9,20,22,24(43),33(42),34,36-nonaene?
The IUPAC name of carbonic acid;methanol;nickel;1,4,12,15,18,26,31,39-octazapentacyclo[13.13.13.16,10.120,24.133,37]tetratetraconta-6(44),7,9,20,22,24(43),33(42),34,36-nonaene (CID 6394275) is carbonic acid;methanol;nickel;1,4,12,15,18,26,31,39-octazapentacyclo[13.13.13.16,10.120,24.133,37]tetratetraconta-6(44),7,9,20,22,24(43),33(42),34,36-nonaene.
What is the SMILES notation for carbonic acid;methanol;nickel;1,4,12,15,18,26,31,39-octazapentacyclo[13.13.13.16,10.120,24.133,37]tetratetraconta-6(44),7,9,20,22,24(43),33(42),34,36-nonaene?
The canonical SMILES for carbonic acid;methanol;nickel;1,4,12,15,18,26,31,39-octazapentacyclo[13.13.13.16,10.120,24.133,37]tetratetraconta-6(44),7,9,20,22,24(43),33(42),34,36-nonaene is CO.CO.O=C(O)O.[Ni].[Ni].c1cc2cc(c1)CNCCN1CCNCc3cccc(c3)CNCCN(CCNC2)CCNCc2cccc(c2)CNCC1.
What is the InChIKey of carbonic acid;methanol;nickel;1,4,12,15,18,26,31,39-octazapentacyclo[13.13.13.16,10.120,24.133,37]tetratetraconta-6(44),7,9,20,22,24(43),33(42),34,36-nonaene?
The InChIKey is PWQWDKBDQVGQBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H54N8.CH2O3.2CH4O.2Ni/c1-4-31-22-32(5-1)26-38-11-17-44-19-13-40-28-34-7-2-6-33(23-34)27-39-12-18-43(16-10-37-25-31)20-14-41-29-35-8-3-9-36(24-35)30-42-15-21-44;2-1(3)4;2*1-2;;/h1-9,22-24,37-42H,10-21,25-30H2;(H2,2,3,4);2*2H,1H3;;.
What are the key properties of carbonic acid;methanol;nickel;1,4,12,15,18,26,31,39-octazapentacyclo[13.13.13.16,10.120,24.133,37]tetratetraconta-6(44),7,9,20,22,24(43),33(42),34,36-nonaene?
carbonic acid;methanol;nickel;1,4,12,15,18,26,31,39-octazapentacyclo[13.13.13.16,10.120,24.133,37]tetratetraconta-6(44),7,9,20,22,24(43),33(42),34,36-nonaene has a molecular weight of 842.38 g/mol, XLogP of 1.69, 0 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for carbonic acid;methanol;nickel;1,4,12,15,18,26,31,39-octazapentacyclo[13.13.13.16,10.120,24.133,37]tetratetraconta-6(44),7,9,20,22,24(43),33(42),34,36-nonaene is sourced from PubChem (CID 6394275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).