zinc dimethyl 4,5,9,10,15,15-hexamethyl-26,28-diaza-25,27-diazanidahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3(28),4,6,8,10,12,16(26),17,19,21,23-dodecaene-21,22-dicarboxylate

C34H32N4O4Zn — CID 164677234

IUPACzinc dimethyl 4,5,9,10,15,15-hexamethyl-26,28-diaza-25,27-diazanidahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3(28),4,6,8,10,12,16(26),17,19,21,23-dodecaene-21,22-dicarboxylate
SMILESCOC(=O)c1cc2c3cc4nc(cc5[n-]c(cc6nc(cc([n-]3)c2cc1C(=O)OC)C(C)(C)C6)c(C)c5C)C(C)=C4C.[Zn+2]
InChIInChI=1S/C34H34N4O4.Zn/c1-16-17(2)26-12-27-18(3)19(4)28(37-27)13-29-21-10-23(32(39)41-7)24(33(40)42-8)11-22(21)30(38-29)14-31-34(5,6)15-20(35-31)9-25(16)36-26;/h9-14H,15H2,1-8H3,(H2,35,36,37,38,39,40);/q;+2/p-2
InChIKeyZLWXWWLPSPWNDQ-UHFFFAOYSA-L
MW626.04 g/mol
LogP6.38
Rot. Bonds2

About zinc dimethyl 4,5,9,10,15,15-hexamethyl-26,28-diaza-25,27-diazanidahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3(28),4,6,8,10,12,16(26),17,19,21,23-dodecaene-21,22-dicarboxylate

zinc dimethyl 4,5,9,10,15,15-hexamethyl-26,28-diaza-25,27-diazanidahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3(28),4,6,8,10,12,16(26),17,19,21,23-dodecaene-21,22-dicarboxylate (PubChem CID 164677234) has the molecular formula C34H32N4O4Zn and a molecular weight of 626.04 g/mol. Its IUPAC name is zinc dimethyl 4,5,9,10,15,15-hexamethyl-26,28-diaza-25,27-diazanidahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3(28),4,6,8,10,12,16(26),17,19,21,23-dodecaene-21,22-dicarboxylate.

Molecular Properties

Compound Namezinc dimethyl 4,5,9,10,15,15-hexamethyl-26,28-diaza-25,27-diazanidahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3(28),4,6,8,10,12,16(26),17,19,21,23-dodecaene-21,22-dicarboxylate
PubChem CID164677234
Molecular FormulaC34H32N4O4Zn
Molecular Weight626.04 g/mol
Exact Mass624.17
IUPAC Namezinc dimethyl 4,5,9,10,15,15-hexamethyl-26,28-diaza-25,27-diazanidahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3(28),4,6,8,10,12,16(26),17,19,21,23-dodecaene-21,22-dicarboxylate
SMILESCOC(=O)c1cc2c3cc4nc(cc5[n-]c(cc6nc(cc([n-]3)c2cc1C(=O)OC)C(C)(C)C6)c(C)c5C)C(C)=C4C.[Zn+2]
InChIInChI=1S/C34H34N4O4.Zn/c1-16-17(2)26-12-27-18(3)19(4)28(37-27)13-29-21-10-23(32(39)41-7)24(33(40)42-8)11-22(21)30(38-29)14-31-34(5,6)15-20(35-31)9-25(16)36-26;/h9-14H,15H2,1-8H3,(H2,35,36,37,38,39,40);/q;+2/p-2
InChIKeyZLWXWWLPSPWNDQ-UHFFFAOYSA-L
XLogP6.38
TPSA106.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.04
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze zinc dimethyl 4,5,9,10,15,15-hexamethyl-26,28-diaza-25,27-diazanidahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3(28),4,6,8,10,12,16(26),17,19,21,23-dodecaene-21,22-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of zinc dimethyl 4,5,9,10,15,15-hexamethyl-26,28-diaza-25,27-diazanidahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3(28),4,6,8,10,12,16(26),17,19,21,23-dodecaene-21,22-dicarboxylate?
The IUPAC name of zinc dimethyl 4,5,9,10,15,15-hexamethyl-26,28-diaza-25,27-diazanidahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3(28),4,6,8,10,12,16(26),17,19,21,23-dodecaene-21,22-dicarboxylate (CID 164677234) is zinc dimethyl 4,5,9,10,15,15-hexamethyl-26,28-diaza-25,27-diazanidahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3(28),4,6,8,10,12,16(26),17,19,21,23-dodecaene-21,22-dicarboxylate.
What is the SMILES notation for zinc dimethyl 4,5,9,10,15,15-hexamethyl-26,28-diaza-25,27-diazanidahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3(28),4,6,8,10,12,16(26),17,19,21,23-dodecaene-21,22-dicarboxylate?
The canonical SMILES for zinc dimethyl 4,5,9,10,15,15-hexamethyl-26,28-diaza-25,27-diazanidahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3(28),4,6,8,10,12,16(26),17,19,21,23-dodecaene-21,22-dicarboxylate is COC(=O)c1cc2c3cc4nc(cc5[n-]c(cc6nc(cc([n-]3)c2cc1C(=O)OC)C(C)(C)C6)c(C)c5C)C(C)=C4C.[Zn+2].
What is the InChIKey of zinc dimethyl 4,5,9,10,15,15-hexamethyl-26,28-diaza-25,27-diazanidahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3(28),4,6,8,10,12,16(26),17,19,21,23-dodecaene-21,22-dicarboxylate?
The InChIKey is ZLWXWWLPSPWNDQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C34H34N4O4.Zn/c1-16-17(2)26-12-27-18(3)19(4)28(37-27)13-29-21-10-23(32(39)41-7)24(33(40)42-8)11-22(21)30(38-29)14-31-34(5,6)15-20(35-31)9-25(16)36-26;/h9-14H,15H2,1-8H3,(H2,35,36,37,38,39,40);/q;+2/p-2.
What are the key properties of zinc dimethyl 4,5,9,10,15,15-hexamethyl-26,28-diaza-25,27-diazanidahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3(28),4,6,8,10,12,16(26),17,19,21,23-dodecaene-21,22-dicarboxylate?
zinc dimethyl 4,5,9,10,15,15-hexamethyl-26,28-diaza-25,27-diazanidahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3(28),4,6,8,10,12,16(26),17,19,21,23-dodecaene-21,22-dicarboxylate has a molecular weight of 626.04 g/mol, XLogP of 6.38, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for zinc dimethyl 4,5,9,10,15,15-hexamethyl-26,28-diaza-25,27-diazanidahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3(28),4,6,8,10,12,16(26),17,19,21,23-dodecaene-21,22-dicarboxylate is sourced from PubChem (CID 164677234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).