2-[[4-(2-isocyanophenyl)phenyl]methyl]-2,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3,5,7,11,13-hexaene-9,16-dione

C28H17N3O2 — CID 155762150

About 2-[[4-(2-isocyanophenyl)phenyl]methyl]-2,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3,5,7,11,13-hexaene-9,16-dione

2-[[4-(2-isocyanophenyl)phenyl]methyl]-2,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3,5,7,11,13-hexaene-9,16-dione (PubChem CID 155762150) has the molecular formula C28H17N3O2 and a molecular weight of 427.46 g/mol. Its IUPAC name is 2-[[4-(2-isocyanophenyl)phenyl]methyl]-2,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3,5,7,11,13-hexaene-9,16-dione.

Molecular Properties

• Compound Name: 2-[[4-(2-isocyanophenyl)phenyl]methyl]-2,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3,5,7,11,13-hexaene-9,16-dione
• PubChem CID: 155762150
• Molecular Formula: C28H17N3O2
• Molecular Weight: 427.46 g/mol
• Exact Mass: 427.13
• IUPAC Name: 2-[[4-(2-isocyanophenyl)phenyl]methyl]-2,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3,5,7,11,13-hexaene-9,16-dione
• SMILES: [C-]#[N+]c1ccccc1-c1ccc(Cn2c3c(c(=O)c4ccccc42)-c2cccn2C3=O)cc1
• InChI: InChI=1S/C28H17N3O2/c1-29-22-9-4-2-7-20(22)19-14-12-18(13-15-19)17-31-23-10-5-3-8-21(23)27(32)25-24-11-6-16-30(24)28(33)26(25)31/h2-16H,17H2
• InChIKey: VNFSXTVQPNKOMN-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 48.36 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.46
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-isocyanophenyl)phenyl]methyl]-2,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3,5,7,11,13-hexaene-9,16-dione?

The IUPAC name of 2-[[4-(2-isocyanophenyl)phenyl]methyl]-2,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3,5,7,11,13-hexaene-9,16-dione (CID 155762150) is 2-[[4-(2-isocyanophenyl)phenyl]methyl]-2,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3,5,7,11,13-hexaene-9,16-dione.

What is the SMILES notation for 2-[[4-(2-isocyanophenyl)phenyl]methyl]-2,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3,5,7,11,13-hexaene-9,16-dione?

The canonical SMILES for 2-[[4-(2-isocyanophenyl)phenyl]methyl]-2,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3,5,7,11,13-hexaene-9,16-dione is [C-]#[N+]c1ccccc1-c1ccc(Cn2c3c(c(=O)c4ccccc42)-c2cccn2C3=O)cc1.

What is the InChIKey of 2-[[4-(2-isocyanophenyl)phenyl]methyl]-2,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3,5,7,11,13-hexaene-9,16-dione?

The InChIKey is VNFSXTVQPNKOMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17N3O2/c1-29-22-9-4-2-7-20(22)19-14-12-18(13-15-19)17-31-23-10-5-3-8-21(23)27(32)25-24-11-6-16-30(24)28(33)26(25)31/h2-16H,17H2.

What are the key properties of 2-[[4-(2-isocyanophenyl)phenyl]methyl]-2,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3,5,7,11,13-hexaene-9,16-dione?

2-[[4-(2-isocyanophenyl)phenyl]methyl]-2,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3,5,7,11,13-hexaene-9,16-dione has a molecular weight of 427.46 g/mol, XLogP of 5.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(2-isocyanophenyl)phenyl]methyl]-2,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3,5,7,11,13-hexaene-9,16-dione is sourced from PubChem (CID 155762150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).