aceanthrylene-1,2-dione;copper(1+);15,22-diazahexacyclo[11.10.1.02,7.09,24.014,23.016,21]tetracosa-1(24),2,4,6,8,10,12,14,16(21),17,19,22-dodecaene-18,19-dicarbonitrile;4,5-dibromobenzene-1,2-diamine;18,19-dibromo-15,22-diazahexacyclo[11.10.1.02,7.09,24.014,23.016,21]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene;cyanide

C69H34Br4CuN9O2 — CID 157346770

IUPACaceanthrylene-1,2-dione;copper(1+);15,22-diazahexacyclo[11.10.1.02,7.09,24.014,23.016,21]tetracosa-1(24),2,4,6,8,10,12,14,16(21),17,19,22-dodecaene-18,19-dicarbonitrile;4,5-dibromobenzene-1,2-diamine;18,19-dibromo-15,22-diazahexacyclo[11.10.1.02,7.09,24.014,23.016,21]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene;cyanide
SMILESBrc1cc2nc3c(nc2cc1Br)-c1c2ccccc2cc2cccc-3c12.N#Cc1cc2nc3c(nc2cc1C#N)-c1c2ccccc2cc2cccc-3c12.Nc1cc(Br)c(Br)cc1N.O=C1C(=O)c2c3ccccc3cc3cccc1c23.[C-]#N.[Cu+]
InChIInChI=1S/C24H10N4.C22H10Br2N2.C16H8O2.C6H6Br2N2.CN.Cu/c25-11-15-9-19-20(10-16(15)12-26)28-24-22-17-6-2-1-4-13(17)8-14-5-3-7-18(21(14)22)23(24)27-19;23-15-9-17-18(10-16(15)24)26-22-20-13-6-2-1-4-11(13)8-12-5-3-7-14(19(12)20)21(22)25-17;17-15-12-7-3-5-10-8-9-4-1-2-6-11(9)14(13(10)12)16(15)18;7-3-1-5(9)6(10)2-4(3)8;1-2;/h1-10H;1-10H;1-8H;1-2H,9-10H2;;/q;;;;-1;+1
InChIKeyZGQRTVIIEZZSPI-UHFFFAOYSA-N
MW1404.25 g/mol
LogP18.28
Rot. Bonds

About aceanthrylene-1,2-dione;copper(1+);15,22-diazahexacyclo[11.10.1.02,7.09,24.014,23.016,21]tetracosa-1(24),2,4,6,8,10,12,14,16(21),17,19,22-dodecaene-18,19-dicarbonitrile;4,5-dibromobenzene-1,2-diamine;18,19-dibromo-15,22-diazahexacyclo[11.10.1.02,7.09,24.014,23.016,21]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene;cyanide

aceanthrylene-1,2-dione;copper(1+);15,22-diazahexacyclo[11.10.1.02,7.09,24.014,23.016,21]tetracosa-1(24),2,4,6,8,10,12,14,16(21),17,19,22-dodecaene-18,19-dicarbonitrile;4,5-dibromobenzene-1,2-diamine;18,19-dibromo-15,22-diazahexacyclo[11.10.1.02,7.09,24.014,23.016,21]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene;cyanide (PubChem CID 157346770) has the molecular formula C69H34Br4CuN9O2 and a molecular weight of 1404.25 g/mol. Its IUPAC name is aceanthrylene-1,2-dione;copper(1+);15,22-diazahexacyclo[11.10.1.02,7.09,24.014,23.016,21]tetracosa-1(24),2,4,6,8,10,12,14,16(21),17,19,22-dodecaene-18,19-dicarbonitrile;4,5-dibromobenzene-1,2-diamine;18,19-dibromo-15,22-diazahexacyclo[11.10.1.02,7.09,24.014,23.016,21]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene;cyanide.

Molecular Properties

Compound Nameaceanthrylene-1,2-dione;copper(1+);15,22-diazahexacyclo[11.10.1.02,7.09,24.014,23.016,21]tetracosa-1(24),2,4,6,8,10,12,14,16(21),17,19,22-dodecaene-18,19-dicarbonitrile;4,5-dibromobenzene-1,2-diamine;18,19-dibromo-15,22-diazahexacyclo[11.10.1.02,7.09,24.014,23.016,21]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene;cyanide
PubChem CID157346770
Molecular FormulaC69H34Br4CuN9O2
Molecular Weight1404.25 g/mol
Exact Mass1398.89
IUPAC Nameaceanthrylene-1,2-dione;copper(1+);15,22-diazahexacyclo[11.10.1.02,7.09,24.014,23.016,21]tetracosa-1(24),2,4,6,8,10,12,14,16(21),17,19,22-dodecaene-18,19-dicarbonitrile;4,5-dibromobenzene-1,2-diamine;18,19-dibromo-15,22-diazahexacyclo[11.10.1.02,7.09,24.014,23.016,21]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene;cyanide
SMILESBrc1cc2nc3c(nc2cc1Br)-c1c2ccccc2cc2cccc-3c12.N#Cc1cc2nc3c(nc2cc1C#N)-c1c2ccccc2cc2cccc-3c12.Nc1cc(Br)c(Br)cc1N.O=C1C(=O)c2c3ccccc3cc3cccc1c23.[C-]#N.[Cu+]
InChIInChI=1S/C24H10N4.C22H10Br2N2.C16H8O2.C6H6Br2N2.CN.Cu/c25-11-15-9-19-20(10-16(15)12-26)28-24-22-17-6-2-1-4-13(17)8-14-5-3-7-18(21(14)22)23(24)27-19;23-15-9-17-18(10-16(15)24)26-22-20-13-6-2-1-4-11(13)8-12-5-3-7-14(19(12)20)21(22)25-17;17-15-12-7-3-5-10-8-9-4-1-2-6-11(9)14(13(10)12)16(15)18;7-3-1-5(9)6(10)2-4(3)8;1-2;/h1-10H;1-10H;1-8H;1-2H,9-10H2;;/q;;;;-1;+1
InChIKeyZGQRTVIIEZZSPI-UHFFFAOYSA-N
XLogP18.28
TPSA209.11 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001404.25
LogP ≤ 518.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze aceanthrylene-1,2-dione;copper(1+);15,22-diazahexacyclo[11.10.1.02,7.09,24.014,23.016,21]tetracosa-1(24),2,4,6,8,10,12,14,16(21),17,19,22-dodecaene-18,19-dicarbonitrile;4,5-dibromobenzene-1,2-diamine;18,19-dibromo-15,22-diazahexacyclo[11.10.1.02,7.09,24.014,23.016,21]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene;cyanide with MolForge

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Frequently Asked Questions

What is the IUPAC name of aceanthrylene-1,2-dione;copper(1+);15,22-diazahexacyclo[11.10.1.02,7.09,24.014,23.016,21]tetracosa-1(24),2,4,6,8,10,12,14,16(21),17,19,22-dodecaene-18,19-dicarbonitrile;4,5-dibromobenzene-1,2-diamine;18,19-dibromo-15,22-diazahexacyclo[11.10.1.02,7.09,24.014,23.016,21]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene;cyanide?
The IUPAC name of aceanthrylene-1,2-dione;copper(1+);15,22-diazahexacyclo[11.10.1.02,7.09,24.014,23.016,21]tetracosa-1(24),2,4,6,8,10,12,14,16(21),17,19,22-dodecaene-18,19-dicarbonitrile;4,5-dibromobenzene-1,2-diamine;18,19-dibromo-15,22-diazahexacyclo[11.10.1.02,7.09,24.014,23.016,21]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene;cyanide (CID 157346770) is aceanthrylene-1,2-dione;copper(1+);15,22-diazahexacyclo[11.10.1.02,7.09,24.014,23.016,21]tetracosa-1(24),2,4,6,8,10,12,14,16(21),17,19,22-dodecaene-18,19-dicarbonitrile;4,5-dibromobenzene-1,2-diamine;18,19-dibromo-15,22-diazahexacyclo[11.10.1.02,7.09,24.014,23.016,21]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene;cyanide.
What is the SMILES notation for aceanthrylene-1,2-dione;copper(1+);15,22-diazahexacyclo[11.10.1.02,7.09,24.014,23.016,21]tetracosa-1(24),2,4,6,8,10,12,14,16(21),17,19,22-dodecaene-18,19-dicarbonitrile;4,5-dibromobenzene-1,2-diamine;18,19-dibromo-15,22-diazahexacyclo[11.10.1.02,7.09,24.014,23.016,21]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene;cyanide?
The canonical SMILES for aceanthrylene-1,2-dione;copper(1+);15,22-diazahexacyclo[11.10.1.02,7.09,24.014,23.016,21]tetracosa-1(24),2,4,6,8,10,12,14,16(21),17,19,22-dodecaene-18,19-dicarbonitrile;4,5-dibromobenzene-1,2-diamine;18,19-dibromo-15,22-diazahexacyclo[11.10.1.02,7.09,24.014,23.016,21]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene;cyanide is Brc1cc2nc3c(nc2cc1Br)-c1c2ccccc2cc2cccc-3c12.N#Cc1cc2nc3c(nc2cc1C#N)-c1c2ccccc2cc2cccc-3c12.Nc1cc(Br)c(Br)cc1N.O=C1C(=O)c2c3ccccc3cc3cccc1c23.[C-]#N.[Cu+].
What is the InChIKey of aceanthrylene-1,2-dione;copper(1+);15,22-diazahexacyclo[11.10.1.02,7.09,24.014,23.016,21]tetracosa-1(24),2,4,6,8,10,12,14,16(21),17,19,22-dodecaene-18,19-dicarbonitrile;4,5-dibromobenzene-1,2-diamine;18,19-dibromo-15,22-diazahexacyclo[11.10.1.02,7.09,24.014,23.016,21]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene;cyanide?
The InChIKey is ZGQRTVIIEZZSPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H10N4.C22H10Br2N2.C16H8O2.C6H6Br2N2.CN.Cu/c25-11-15-9-19-20(10-16(15)12-26)28-24-22-17-6-2-1-4-13(17)8-14-5-3-7-18(21(14)22)23(24)27-19;23-15-9-17-18(10-16(15)24)26-22-20-13-6-2-1-4-11(13)8-12-5-3-7-14(19(12)20)21(22)25-17;17-15-12-7-3-5-10-8-9-4-1-2-6-11(9)14(13(10)12)16(15)18;7-3-1-5(9)6(10)2-4(3)8;1-2;/h1-10H;1-10H;1-8H;1-2H,9-10H2;;/q;;;;-1;+1.
What are the key properties of aceanthrylene-1,2-dione;copper(1+);15,22-diazahexacyclo[11.10.1.02,7.09,24.014,23.016,21]tetracosa-1(24),2,4,6,8,10,12,14,16(21),17,19,22-dodecaene-18,19-dicarbonitrile;4,5-dibromobenzene-1,2-diamine;18,19-dibromo-15,22-diazahexacyclo[11.10.1.02,7.09,24.014,23.016,21]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene;cyanide?
aceanthrylene-1,2-dione;copper(1+);15,22-diazahexacyclo[11.10.1.02,7.09,24.014,23.016,21]tetracosa-1(24),2,4,6,8,10,12,14,16(21),17,19,22-dodecaene-18,19-dicarbonitrile;4,5-dibromobenzene-1,2-diamine;18,19-dibromo-15,22-diazahexacyclo[11.10.1.02,7.09,24.014,23.016,21]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene;cyanide has a molecular weight of 1404.25 g/mol, XLogP of 18.28, 0 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for aceanthrylene-1,2-dione;copper(1+);15,22-diazahexacyclo[11.10.1.02,7.09,24.014,23.016,21]tetracosa-1(24),2,4,6,8,10,12,14,16(21),17,19,22-dodecaene-18,19-dicarbonitrile;4,5-dibromobenzene-1,2-diamine;18,19-dibromo-15,22-diazahexacyclo[11.10.1.02,7.09,24.014,23.016,21]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene;cyanide is sourced from PubChem (CID 157346770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).