9,19-dibromo-13-isocyano-7,17-dioxo-6,16-diazahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(20),2,8,10,12,18,21-heptaene-3-carbonitrile

C22H10Br2N4O2 — CID 58419159

IUPAC9,19-dibromo-13-isocyano-7,17-dioxo-6,16-diazahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(20),2,8,10,12,18,21-heptaene-3-carbonitrile
SMILES[C-]#[N+]C1=c2c3cc(Br)c4c(=O)n5c(c6cc(Br)c(c(=O)n2CC1)c3c64)=C(C#N)CC5
InChIInChI=1S/C22H10Br2N4O2/c1-26-14-3-5-28-20(14)11-7-13(24)17-15-10(6-12(23)18(16(11)15)22(28)30)19-9(8-25)2-4-27(19)21(17)29/h6-7H,2-5H2
InChIKeyLDBOVONPJRKPOM-UHFFFAOYSA-N
MW522.16 g/mol
LogP2.94
Rot. Bonds

About 9,19-dibromo-13-isocyano-7,17-dioxo-6,16-diazahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(20),2,8,10,12,18,21-heptaene-3-carbonitrile

9,19-dibromo-13-isocyano-7,17-dioxo-6,16-diazahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(20),2,8,10,12,18,21-heptaene-3-carbonitrile (PubChem CID 58419159) has the molecular formula C22H10Br2N4O2 and a molecular weight of 522.16 g/mol. Its IUPAC name is 9,19-dibromo-13-isocyano-7,17-dioxo-6,16-diazahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(20),2,8,10,12,18,21-heptaene-3-carbonitrile.

Molecular Properties

Compound Name9,19-dibromo-13-isocyano-7,17-dioxo-6,16-diazahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(20),2,8,10,12,18,21-heptaene-3-carbonitrile
PubChem CID58419159
Molecular FormulaC22H10Br2N4O2
Molecular Weight522.16 g/mol
Exact Mass519.92
IUPAC Name9,19-dibromo-13-isocyano-7,17-dioxo-6,16-diazahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(20),2,8,10,12,18,21-heptaene-3-carbonitrile
SMILES[C-]#[N+]C1=c2c3cc(Br)c4c(=O)n5c(c6cc(Br)c(c(=O)n2CC1)c3c64)=C(C#N)CC5
InChIInChI=1S/C22H10Br2N4O2/c1-26-14-3-5-28-20(14)11-7-13(24)17-15-10(6-12(23)18(16(11)15)22(28)30)19-9(8-25)2-4-27(19)21(17)29/h6-7H,2-5H2
InChIKeyLDBOVONPJRKPOM-UHFFFAOYSA-N
XLogP2.94
TPSA72.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.16
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 9,19-dibromo-13-isocyano-7,17-dioxo-6,16-diazahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(20),2,8,10,12,18,21-heptaene-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9,19-dibromo-13-isocyano-7,17-dioxo-6,16-diazahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(20),2,8,10,12,18,21-heptaene-3-carbonitrile?
The IUPAC name of 9,19-dibromo-13-isocyano-7,17-dioxo-6,16-diazahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(20),2,8,10,12,18,21-heptaene-3-carbonitrile (CID 58419159) is 9,19-dibromo-13-isocyano-7,17-dioxo-6,16-diazahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(20),2,8,10,12,18,21-heptaene-3-carbonitrile.
What is the SMILES notation for 9,19-dibromo-13-isocyano-7,17-dioxo-6,16-diazahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(20),2,8,10,12,18,21-heptaene-3-carbonitrile?
The canonical SMILES for 9,19-dibromo-13-isocyano-7,17-dioxo-6,16-diazahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(20),2,8,10,12,18,21-heptaene-3-carbonitrile is [C-]#[N+]C1=c2c3cc(Br)c4c(=O)n5c(c6cc(Br)c(c(=O)n2CC1)c3c64)=C(C#N)CC5.
What is the InChIKey of 9,19-dibromo-13-isocyano-7,17-dioxo-6,16-diazahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(20),2,8,10,12,18,21-heptaene-3-carbonitrile?
The InChIKey is LDBOVONPJRKPOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H10Br2N4O2/c1-26-14-3-5-28-20(14)11-7-13(24)17-15-10(6-12(23)18(16(11)15)22(28)30)19-9(8-25)2-4-27(19)21(17)29/h6-7H,2-5H2.
What are the key properties of 9,19-dibromo-13-isocyano-7,17-dioxo-6,16-diazahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(20),2,8,10,12,18,21-heptaene-3-carbonitrile?
9,19-dibromo-13-isocyano-7,17-dioxo-6,16-diazahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(20),2,8,10,12,18,21-heptaene-3-carbonitrile has a molecular weight of 522.16 g/mol, XLogP of 2.94, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9,19-dibromo-13-isocyano-7,17-dioxo-6,16-diazahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(20),2,8,10,12,18,21-heptaene-3-carbonitrile is sourced from PubChem (CID 58419159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).