zinc 4,5,9,10,15,15-hexamethyl-34,36-diaza-33,35-diazanidaoctacyclo[16.14.1.13,6.18,11.113,16.019,32.021,30.023,28]hexatriaconta-1,3(36),4,6,8,10,12,16(34),17,19,21(30),23,25,27,31-pentadecaene-22,29-dione

C38H30N4O2Zn — CID 164678876

IUPACzinc 4,5,9,10,15,15-hexamethyl-34,36-diaza-33,35-diazanidaoctacyclo[16.14.1.13,6.18,11.113,16.019,32.021,30.023,28]hexatriaconta-1,3(36),4,6,8,10,12,16(34),17,19,21(30),23,25,27,31-pentadecaene-22,29-dione
SMILESCC1=C(C)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(C)c5C)CC4(C)C)c1cc2c(cc31)C(=O)c1ccccc1C2=O.[Zn+2]
InChIInChI=1S/C38H32N4O2.Zn/c1-18-19(2)30-14-31-20(3)21(4)32(41-31)15-33-25-12-27-28(37(44)24-10-8-7-9-23(24)36(27)43)13-26(25)34(42-33)16-35-38(5,6)17-22(39-35)11-29(18)40-30;/h7-16H,17H2,1-6H3,(H2,39,40,41,42,43,44);/q;+2/p-2
InChIKeyOPUOWYATKHIZSS-UHFFFAOYSA-L
MW640.07 g/mol
LogP7.59
Rot. Bonds

About zinc 4,5,9,10,15,15-hexamethyl-34,36-diaza-33,35-diazanidaoctacyclo[16.14.1.13,6.18,11.113,16.019,32.021,30.023,28]hexatriaconta-1,3(36),4,6,8,10,12,16(34),17,19,21(30),23,25,27,31-pentadecaene-22,29-dione

zinc 4,5,9,10,15,15-hexamethyl-34,36-diaza-33,35-diazanidaoctacyclo[16.14.1.13,6.18,11.113,16.019,32.021,30.023,28]hexatriaconta-1,3(36),4,6,8,10,12,16(34),17,19,21(30),23,25,27,31-pentadecaene-22,29-dione (PubChem CID 164678876) has the molecular formula C38H30N4O2Zn and a molecular weight of 640.07 g/mol. Its IUPAC name is zinc 4,5,9,10,15,15-hexamethyl-34,36-diaza-33,35-diazanidaoctacyclo[16.14.1.13,6.18,11.113,16.019,32.021,30.023,28]hexatriaconta-1,3(36),4,6,8,10,12,16(34),17,19,21(30),23,25,27,31-pentadecaene-22,29-dione.

Molecular Properties

Compound Namezinc 4,5,9,10,15,15-hexamethyl-34,36-diaza-33,35-diazanidaoctacyclo[16.14.1.13,6.18,11.113,16.019,32.021,30.023,28]hexatriaconta-1,3(36),4,6,8,10,12,16(34),17,19,21(30),23,25,27,31-pentadecaene-22,29-dione
PubChem CID164678876
Molecular FormulaC38H30N4O2Zn
Molecular Weight640.07 g/mol
Exact Mass638.17
IUPAC Namezinc 4,5,9,10,15,15-hexamethyl-34,36-diaza-33,35-diazanidaoctacyclo[16.14.1.13,6.18,11.113,16.019,32.021,30.023,28]hexatriaconta-1,3(36),4,6,8,10,12,16(34),17,19,21(30),23,25,27,31-pentadecaene-22,29-dione
SMILESCC1=C(C)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(C)c5C)CC4(C)C)c1cc2c(cc31)C(=O)c1ccccc1C2=O.[Zn+2]
InChIInChI=1S/C38H32N4O2.Zn/c1-18-19(2)30-14-31-20(3)21(4)32(41-31)15-33-25-12-27-28(37(44)24-10-8-7-9-23(24)36(27)43)13-26(25)34(42-33)16-35-38(5,6)17-22(39-35)11-29(18)40-30;/h7-16H,17H2,1-6H3,(H2,39,40,41,42,43,44);/q;+2/p-2
InChIKeyOPUOWYATKHIZSS-UHFFFAOYSA-L
XLogP7.59
TPSA88.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.07
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze zinc 4,5,9,10,15,15-hexamethyl-34,36-diaza-33,35-diazanidaoctacyclo[16.14.1.13,6.18,11.113,16.019,32.021,30.023,28]hexatriaconta-1,3(36),4,6,8,10,12,16(34),17,19,21(30),23,25,27,31-pentadecaene-22,29-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of zinc 4,5,9,10,15,15-hexamethyl-34,36-diaza-33,35-diazanidaoctacyclo[16.14.1.13,6.18,11.113,16.019,32.021,30.023,28]hexatriaconta-1,3(36),4,6,8,10,12,16(34),17,19,21(30),23,25,27,31-pentadecaene-22,29-dione?
The IUPAC name of zinc 4,5,9,10,15,15-hexamethyl-34,36-diaza-33,35-diazanidaoctacyclo[16.14.1.13,6.18,11.113,16.019,32.021,30.023,28]hexatriaconta-1,3(36),4,6,8,10,12,16(34),17,19,21(30),23,25,27,31-pentadecaene-22,29-dione (CID 164678876) is zinc 4,5,9,10,15,15-hexamethyl-34,36-diaza-33,35-diazanidaoctacyclo[16.14.1.13,6.18,11.113,16.019,32.021,30.023,28]hexatriaconta-1,3(36),4,6,8,10,12,16(34),17,19,21(30),23,25,27,31-pentadecaene-22,29-dione.
What is the SMILES notation for zinc 4,5,9,10,15,15-hexamethyl-34,36-diaza-33,35-diazanidaoctacyclo[16.14.1.13,6.18,11.113,16.019,32.021,30.023,28]hexatriaconta-1,3(36),4,6,8,10,12,16(34),17,19,21(30),23,25,27,31-pentadecaene-22,29-dione?
The canonical SMILES for zinc 4,5,9,10,15,15-hexamethyl-34,36-diaza-33,35-diazanidaoctacyclo[16.14.1.13,6.18,11.113,16.019,32.021,30.023,28]hexatriaconta-1,3(36),4,6,8,10,12,16(34),17,19,21(30),23,25,27,31-pentadecaene-22,29-dione is CC1=C(C)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(C)c5C)CC4(C)C)c1cc2c(cc31)C(=O)c1ccccc1C2=O.[Zn+2].
What is the InChIKey of zinc 4,5,9,10,15,15-hexamethyl-34,36-diaza-33,35-diazanidaoctacyclo[16.14.1.13,6.18,11.113,16.019,32.021,30.023,28]hexatriaconta-1,3(36),4,6,8,10,12,16(34),17,19,21(30),23,25,27,31-pentadecaene-22,29-dione?
The InChIKey is OPUOWYATKHIZSS-UHFFFAOYSA-L. The full InChI is InChI=1S/C38H32N4O2.Zn/c1-18-19(2)30-14-31-20(3)21(4)32(41-31)15-33-25-12-27-28(37(44)24-10-8-7-9-23(24)36(27)43)13-26(25)34(42-33)16-35-38(5,6)17-22(39-35)11-29(18)40-30;/h7-16H,17H2,1-6H3,(H2,39,40,41,42,43,44);/q;+2/p-2.
What are the key properties of zinc 4,5,9,10,15,15-hexamethyl-34,36-diaza-33,35-diazanidaoctacyclo[16.14.1.13,6.18,11.113,16.019,32.021,30.023,28]hexatriaconta-1,3(36),4,6,8,10,12,16(34),17,19,21(30),23,25,27,31-pentadecaene-22,29-dione?
zinc 4,5,9,10,15,15-hexamethyl-34,36-diaza-33,35-diazanidaoctacyclo[16.14.1.13,6.18,11.113,16.019,32.021,30.023,28]hexatriaconta-1,3(36),4,6,8,10,12,16(34),17,19,21(30),23,25,27,31-pentadecaene-22,29-dione has a molecular weight of 640.07 g/mol, XLogP of 7.59, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for zinc 4,5,9,10,15,15-hexamethyl-34,36-diaza-33,35-diazanidaoctacyclo[16.14.1.13,6.18,11.113,16.019,32.021,30.023,28]hexatriaconta-1,3(36),4,6,8,10,12,16(34),17,19,21(30),23,25,27,31-pentadecaene-22,29-dione is sourced from PubChem (CID 164678876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).