16,17-diphenyl-3,5-diazapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,3,5,7,9,11(19),12,14(18),15-nonaene

C29H18N2 — CID 122218488

About 16,17-diphenyl-3,5-diazapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,3,5,7,9,11(19),12,14(18),15-nonaene

16,17-diphenyl-3,5-diazapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,3,5,7,9,11(19),12,14(18),15-nonaene (PubChem CID 122218488) has the molecular formula C29H18N2 and a molecular weight of 394.48 g/mol. Its IUPAC name is 16,17-diphenyl-3,5-diazapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,3,5,7,9,11(19),12,14(18),15-nonaene.

Molecular Properties

• Compound Name: 16,17-diphenyl-3,5-diazapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,3,5,7,9,11(19),12,14(18),15-nonaene
• PubChem CID: 122218488
• Molecular Formula: C29H18N2
• Molecular Weight: 394.48 g/mol
• Exact Mass: 394.15
• IUPAC Name: 16,17-diphenyl-3,5-diazapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,3,5,7,9,11(19),12,14(18),15-nonaene
• SMILES: C1=Nc2c3c4c(ccc5cccc(c2=N1)c54)C=C(c1ccccc1)C3c1ccccc1
• InChI: InChI=1S/C29H18N2/c1-3-8-18(9-4-1)23-16-21-15-14-20-12-7-13-22-24(20)26(21)27(29-28(22)30-17-31-29)25(23)19-10-5-2-6-11-19/h1-17,25H
• InChIKey: CSXQDSZQDOXPGJ-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 24.72 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	394.48
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 16,17-diphenyl-3,5-diazapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,3,5,7,9,11(19),12,14(18),15-nonaene?

The IUPAC name of 16,17-diphenyl-3,5-diazapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,3,5,7,9,11(19),12,14(18),15-nonaene (CID 122218488) is 16,17-diphenyl-3,5-diazapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,3,5,7,9,11(19),12,14(18),15-nonaene.

What is the SMILES notation for 16,17-diphenyl-3,5-diazapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,3,5,7,9,11(19),12,14(18),15-nonaene?

The canonical SMILES for 16,17-diphenyl-3,5-diazapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,3,5,7,9,11(19),12,14(18),15-nonaene is C1=Nc2c3c4c(ccc5cccc(c2=N1)c54)C=C(c1ccccc1)C3c1ccccc1.

What is the InChIKey of 16,17-diphenyl-3,5-diazapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,3,5,7,9,11(19),12,14(18),15-nonaene?

The InChIKey is CSXQDSZQDOXPGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18N2/c1-3-8-18(9-4-1)23-16-21-15-14-20-12-7-13-22-24(20)26(21)27(29-28(22)30-17-31-29)25(23)19-10-5-2-6-11-19/h1-17,25H.

What are the key properties of 16,17-diphenyl-3,5-diazapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,3,5,7,9,11(19),12,14(18),15-nonaene?

16,17-diphenyl-3,5-diazapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,3,5,7,9,11(19),12,14(18),15-nonaene has a molecular weight of 394.48 g/mol, XLogP of 6.69, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 16,17-diphenyl-3,5-diazapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,3,5,7,9,11(19),12,14(18),15-nonaene is sourced from PubChem (CID 122218488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).