7-methyl-12-oxo-7,16-diphenyl-3,11-diazapentacyclo[11.7.1.02,11.04,10.017,21]henicosa-1(21),2,4(10),5,8,13,15,17,19-nonaene-8,18-dicarbonitrile

C34H20N4O — CID 123877688

About 7-methyl-12-oxo-7,16-diphenyl-3,11-diazapentacyclo[11.7.1.02,11.04,10.017,21]henicosa-1(21),2,4(10),5,8,13,15,17,19-nonaene-8,18-dicarbonitrile

7-methyl-12-oxo-7,16-diphenyl-3,11-diazapentacyclo[11.7.1.02,11.04,10.017,21]henicosa-1(21),2,4(10),5,8,13,15,17,19-nonaene-8,18-dicarbonitrile (PubChem CID 123877688) has the molecular formula C34H20N4O and a molecular weight of 500.56 g/mol. Its IUPAC name is 7-methyl-12-oxo-7,16-diphenyl-3,11-diazapentacyclo[11.7.1.02,11.04,10.017,21]henicosa-1(21),2,4(10),5,8,13,15,17,19-nonaene-8,18-dicarbonitrile.

Molecular Properties

• Compound Name: 7-methyl-12-oxo-7,16-diphenyl-3,11-diazapentacyclo[11.7.1.02,11.04,10.017,21]henicosa-1(21),2,4(10),5,8,13,15,17,19-nonaene-8,18-dicarbonitrile
• PubChem CID: 123877688
• Molecular Formula: C34H20N4O
• Molecular Weight: 500.56 g/mol
• Exact Mass: 500.16
• IUPAC Name: 7-methyl-12-oxo-7,16-diphenyl-3,11-diazapentacyclo[11.7.1.02,11.04,10.017,21]henicosa-1(21),2,4(10),5,8,13,15,17,19-nonaene-8,18-dicarbonitrile
• SMILES: CC1(c2ccccc2)C=Cc2nc3c4ccc(C#N)c5c(-c6ccccc6)ccc(c(=O)n3c2C=C1C#N)c54
• InChI: InChI=1S/C34H20N4O/c1-34(23-10-6-3-7-11-23)17-16-28-29(18-24(34)20-36)38-32(37-28)26-13-12-22(19-35)30-25(21-8-4-2-5-9-21)14-15-27(31(26)30)33(38)39/h2-18H,1H3
• InChIKey: DRZJCFRYLPYCFD-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 81.95 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.56
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 7-methyl-12-oxo-7,16-diphenyl-3,11-diazapentacyclo[11.7.1.02,11.04,10.017,21]henicosa-1(21),2,4(10),5,8,13,15,17,19-nonaene-8,18-dicarbonitrile?

The IUPAC name of 7-methyl-12-oxo-7,16-diphenyl-3,11-diazapentacyclo[11.7.1.02,11.04,10.017,21]henicosa-1(21),2,4(10),5,8,13,15,17,19-nonaene-8,18-dicarbonitrile (CID 123877688) is 7-methyl-12-oxo-7,16-diphenyl-3,11-diazapentacyclo[11.7.1.02,11.04,10.017,21]henicosa-1(21),2,4(10),5,8,13,15,17,19-nonaene-8,18-dicarbonitrile.

What is the SMILES notation for 7-methyl-12-oxo-7,16-diphenyl-3,11-diazapentacyclo[11.7.1.02,11.04,10.017,21]henicosa-1(21),2,4(10),5,8,13,15,17,19-nonaene-8,18-dicarbonitrile?

The canonical SMILES for 7-methyl-12-oxo-7,16-diphenyl-3,11-diazapentacyclo[11.7.1.02,11.04,10.017,21]henicosa-1(21),2,4(10),5,8,13,15,17,19-nonaene-8,18-dicarbonitrile is CC1(c2ccccc2)C=Cc2nc3c4ccc(C#N)c5c(-c6ccccc6)ccc(c(=O)n3c2C=C1C#N)c54.

What is the InChIKey of 7-methyl-12-oxo-7,16-diphenyl-3,11-diazapentacyclo[11.7.1.02,11.04,10.017,21]henicosa-1(21),2,4(10),5,8,13,15,17,19-nonaene-8,18-dicarbonitrile?

The InChIKey is DRZJCFRYLPYCFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H20N4O/c1-34(23-10-6-3-7-11-23)17-16-28-29(18-24(34)20-36)38-32(37-28)26-13-12-22(19-35)30-25(21-8-4-2-5-9-21)14-15-27(31(26)30)33(38)39/h2-18H,1H3.

What are the key properties of 7-methyl-12-oxo-7,16-diphenyl-3,11-diazapentacyclo[11.7.1.02,11.04,10.017,21]henicosa-1(21),2,4(10),5,8,13,15,17,19-nonaene-8,18-dicarbonitrile?

7-methyl-12-oxo-7,16-diphenyl-3,11-diazapentacyclo[11.7.1.02,11.04,10.017,21]henicosa-1(21),2,4(10),5,8,13,15,17,19-nonaene-8,18-dicarbonitrile has a molecular weight of 500.56 g/mol, XLogP of 6.87, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-methyl-12-oxo-7,16-diphenyl-3,11-diazapentacyclo[11.7.1.02,11.04,10.017,21]henicosa-1(21),2,4(10),5,8,13,15,17,19-nonaene-8,18-dicarbonitrile is sourced from PubChem (CID 123877688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).