3,19-diphenyl-3,19-diazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2(11),4,6,8,12,14,16,20,22,24-undecaene-10,26-dione

C36H22N2O2 — CID 146334080

About 3,19-diphenyl-3,19-diazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2(11),4,6,8,12,14,16,20,22,24-undecaene-10,26-dione

3,19-diphenyl-3,19-diazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2(11),4,6,8,12,14,16,20,22,24-undecaene-10,26-dione (PubChem CID 146334080) has the molecular formula C36H22N2O2 and a molecular weight of 514.58 g/mol. Its IUPAC name is 3,19-diphenyl-3,19-diazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2(11),4,6,8,12,14,16,20,22,24-undecaene-10,26-dione.

Molecular Properties

• Compound Name: 3,19-diphenyl-3,19-diazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2(11),4,6,8,12,14,16,20,22,24-undecaene-10,26-dione
• PubChem CID: 146334080
• Molecular Formula: C36H22N2O2
• Molecular Weight: 514.58 g/mol
• Exact Mass: 514.17
• IUPAC Name: 3,19-diphenyl-3,19-diazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2(11),4,6,8,12,14,16,20,22,24-undecaene-10,26-dione
• SMILES: O=c1c2ccccc2n(-c2ccccc2)c2c1c1ccccc1c1c2c(=O)c2ccccc2n1-c1ccccc1
• InChI: InChI=1S/C36H22N2O2/c39-35-27-19-9-12-22-30(27)38(24-15-5-2-6-16-24)34-31(35)25-17-7-8-18-26(25)33-32(34)36(40)28-20-10-11-21-29(28)37(33)23-13-3-1-4-14-23/h1-22H
• InChIKey: MRYFQSODRNWSCJ-UHFFFAOYSA-N
• XLogP: 7.75
• TPSA: 44.00 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.58
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,19-diphenyl-3,19-diazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2(11),4,6,8,12,14,16,20,22,24-undecaene-10,26-dione?

The IUPAC name of 3,19-diphenyl-3,19-diazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2(11),4,6,8,12,14,16,20,22,24-undecaene-10,26-dione (CID 146334080) is 3,19-diphenyl-3,19-diazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2(11),4,6,8,12,14,16,20,22,24-undecaene-10,26-dione.

What is the SMILES notation for 3,19-diphenyl-3,19-diazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2(11),4,6,8,12,14,16,20,22,24-undecaene-10,26-dione?

The canonical SMILES for 3,19-diphenyl-3,19-diazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2(11),4,6,8,12,14,16,20,22,24-undecaene-10,26-dione is O=c1c2ccccc2n(-c2ccccc2)c2c1c1ccccc1c1c2c(=O)c2ccccc2n1-c1ccccc1.

What is the InChIKey of 3,19-diphenyl-3,19-diazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2(11),4,6,8,12,14,16,20,22,24-undecaene-10,26-dione?

The InChIKey is MRYFQSODRNWSCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22N2O2/c39-35-27-19-9-12-22-30(27)38(24-15-5-2-6-16-24)34-31(35)25-17-7-8-18-26(25)33-32(34)36(40)28-20-10-11-21-29(28)37(33)23-13-3-1-4-14-23/h1-22H.

What are the key properties of 3,19-diphenyl-3,19-diazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2(11),4,6,8,12,14,16,20,22,24-undecaene-10,26-dione?

3,19-diphenyl-3,19-diazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2(11),4,6,8,12,14,16,20,22,24-undecaene-10,26-dione has a molecular weight of 514.58 g/mol, XLogP of 7.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3,19-diphenyl-3,19-diazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2(11),4,6,8,12,14,16,20,22,24-undecaene-10,26-dione is sourced from PubChem (CID 146334080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).