dimethyl 2,7,12,17-tetraphenyl-25,27-diaza-26,28-diazanidahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6,8(27),9,11,13,15,17,19,21,23-tridecaene-21,22-dicarboxylate;nickel(2+)

C52H34N4NiO4 — CID 15884671

IUPACdimethyl 2,7,12,17-tetraphenyl-25,27-diaza-26,28-diazanidahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6,8(27),9,11,13,15,17,19,21,23-tridecaene-21,22-dicarboxylate;nickel(2+)
SMILESCOC(=O)c1cc2c(cc1C(=O)OC)-c1nc-2c(-c2ccccc2)c2ccc([n-]2)c(-c2ccccc2)c2nc(c(-c3ccccc3)c3ccc([n-]3)c1-c1ccccc1)C=C2.[Ni+2]
InChIInChI=1S/C52H36N4O4.Ni/c1-59-51(57)37-29-35-36(30-38(37)52(58)60-2)50-48(34-21-13-6-14-22-34)44-28-26-42(55-44)46(32-17-9-4-10-18-32)40-24-23-39(53-40)45(31-15-7-3-8-16-31)41-25-27-43(54-41)47(49(35)56-50)33-19-11-5-12-20-33;/h3-30H,1-2H3,(H2,53,54,55,56,57,58);/q;+2/p-2/b45-39-,45-41-,46-40-,46-42-,47-43-,48-44-,49-47-,50-48-;
InChIKeyYQFVPORITLVRSJ-NCEFLTAESA-L
MW837.56 g/mol
LogP11.32
Rot. Bonds6

About dimethyl 2,7,12,17-tetraphenyl-25,27-diaza-26,28-diazanidahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6,8(27),9,11,13,15,17,19,21,23-tridecaene-21,22-dicarboxylate;nickel(2+)

dimethyl 2,7,12,17-tetraphenyl-25,27-diaza-26,28-diazanidahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6,8(27),9,11,13,15,17,19,21,23-tridecaene-21,22-dicarboxylate;nickel(2+) (PubChem CID 15884671) has the molecular formula C52H34N4NiO4 and a molecular weight of 837.56 g/mol. Its IUPAC name is dimethyl 2,7,12,17-tetraphenyl-25,27-diaza-26,28-diazanidahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6,8(27),9,11,13,15,17,19,21,23-tridecaene-21,22-dicarboxylate;nickel(2+).

Molecular Properties

Compound Namedimethyl 2,7,12,17-tetraphenyl-25,27-diaza-26,28-diazanidahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6,8(27),9,11,13,15,17,19,21,23-tridecaene-21,22-dicarboxylate;nickel(2+)
PubChem CID15884671
Molecular FormulaC52H34N4NiO4
Molecular Weight837.56 g/mol
Exact Mass836.19
IUPAC Namedimethyl 2,7,12,17-tetraphenyl-25,27-diaza-26,28-diazanidahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6,8(27),9,11,13,15,17,19,21,23-tridecaene-21,22-dicarboxylate;nickel(2+)
SMILESCOC(=O)c1cc2c(cc1C(=O)OC)-c1nc-2c(-c2ccccc2)c2ccc([n-]2)c(-c2ccccc2)c2nc(c(-c3ccccc3)c3ccc([n-]3)c1-c1ccccc1)C=C2.[Ni+2]
InChIInChI=1S/C52H36N4O4.Ni/c1-59-51(57)37-29-35-36(30-38(37)52(58)60-2)50-48(34-21-13-6-14-22-34)44-28-26-42(55-44)46(32-17-9-4-10-18-32)40-24-23-39(53-40)45(31-15-7-3-8-16-31)41-25-27-43(54-41)47(49(35)56-50)33-19-11-5-12-20-33;/h3-30H,1-2H3,(H2,53,54,55,56,57,58);/q;+2/p-2/b45-39-,45-41-,46-40-,46-42-,47-43-,48-44-,49-47-,50-48-;
InChIKeyYQFVPORITLVRSJ-NCEFLTAESA-L
XLogP11.32
TPSA106.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.56
LogP ≤ 511.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze dimethyl 2,7,12,17-tetraphenyl-25,27-diaza-26,28-diazanidahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6,8(27),9,11,13,15,17,19,21,23-tridecaene-21,22-dicarboxylate;nickel(2+) with MolForge

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Related Compounds

dimethyl 2,7,12,17-tetraphenyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6,8(27),9,11,13,15,17,19,21,23-tridecaene-21,22-dicarboxylate
CID 135443521
gold;methyl 4-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)benzoate
CID 162468799
nickel(2+);5,10,15,20-tetraphenylporphyrin-22,24-diide
CID 3732295
iron(2+);methyl 4-[10,15,20-tris(4-methoxycarbonylphenyl)porphyrin-22,24-diid-5-yl]benzoate
CID 3915024
copper(1+);5,10,15,20-tetraphenylporphyrin-22,24-diide
CID 5260273
CID 170997510
CID 170997510
manganese(2+);5,10,15,20-tetraphenylporphyrin-22,24-diide
CID 636232
silver;5,10,15,20-tetraphenylporphyrin-22,24-diide
CID 129011721
palladium(2+);5,10,15,20-tetraphenylporphyrin-22,24-diide
CID 58273727
copper methyl 2,6,11,16-tetraphenyl-4,21-diaza-20,22-diazanidapentacyclo[15.2.1.13,5.17,10.112,15]tricosa-1,3,5,7,9,11,13,15(21),16,18-decaene-23-carboxylate
CID 11992043
methyl (E)-4-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)but-2-enoate;nickel(2+)
CID 25229252
(Z)-4-hydroxypent-3-en-2-one;lanthanum;5,10,15,20-tetraphenylporphyrin-22,24-diide
CID 139247176

Frequently Asked Questions

What is the IUPAC name of dimethyl 2,7,12,17-tetraphenyl-25,27-diaza-26,28-diazanidahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6,8(27),9,11,13,15,17,19,21,23-tridecaene-21,22-dicarboxylate;nickel(2+)?
The IUPAC name of dimethyl 2,7,12,17-tetraphenyl-25,27-diaza-26,28-diazanidahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6,8(27),9,11,13,15,17,19,21,23-tridecaene-21,22-dicarboxylate;nickel(2+) (CID 15884671) is dimethyl 2,7,12,17-tetraphenyl-25,27-diaza-26,28-diazanidahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6,8(27),9,11,13,15,17,19,21,23-tridecaene-21,22-dicarboxylate;nickel(2+).
What is the SMILES notation for dimethyl 2,7,12,17-tetraphenyl-25,27-diaza-26,28-diazanidahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6,8(27),9,11,13,15,17,19,21,23-tridecaene-21,22-dicarboxylate;nickel(2+)?
The canonical SMILES for dimethyl 2,7,12,17-tetraphenyl-25,27-diaza-26,28-diazanidahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6,8(27),9,11,13,15,17,19,21,23-tridecaene-21,22-dicarboxylate;nickel(2+) is COC(=O)c1cc2c(cc1C(=O)OC)-c1nc-2c(-c2ccccc2)c2ccc([n-]2)c(-c2ccccc2)c2nc(c(-c3ccccc3)c3ccc([n-]3)c1-c1ccccc1)C=C2.[Ni+2].
What is the InChIKey of dimethyl 2,7,12,17-tetraphenyl-25,27-diaza-26,28-diazanidahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6,8(27),9,11,13,15,17,19,21,23-tridecaene-21,22-dicarboxylate;nickel(2+)?
The InChIKey is YQFVPORITLVRSJ-NCEFLTAESA-L. The full InChI is InChI=1S/C52H36N4O4.Ni/c1-59-51(57)37-29-35-36(30-38(37)52(58)60-2)50-48(34-21-13-6-14-22-34)44-28-26-42(55-44)46(32-17-9-4-10-18-32)40-24-23-39(53-40)45(31-15-7-3-8-16-31)41-25-27-43(54-41)47(49(35)56-50)33-19-11-5-12-20-33;/h3-30H,1-2H3,(H2,53,54,55,56,57,58);/q;+2/p-2/b45-39-,45-41-,46-40-,46-42-,47-43-,48-44-,49-47-,50-48-;.
What are the key properties of dimethyl 2,7,12,17-tetraphenyl-25,27-diaza-26,28-diazanidahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6,8(27),9,11,13,15,17,19,21,23-tridecaene-21,22-dicarboxylate;nickel(2+)?
dimethyl 2,7,12,17-tetraphenyl-25,27-diaza-26,28-diazanidahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6,8(27),9,11,13,15,17,19,21,23-tridecaene-21,22-dicarboxylate;nickel(2+) has a molecular weight of 837.56 g/mol, XLogP of 11.32, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,7,12,17-tetraphenyl-25,27-diaza-26,28-diazanidahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6,8(27),9,11,13,15,17,19,21,23-tridecaene-21,22-dicarboxylate;nickel(2+) is sourced from PubChem (CID 15884671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).