2,5,6,7,8,12,14,15,17,19,20-undecadeuterio-N-(1,3,4,6,7,8,9-heptadeuteriodibenzofuran-2-yl)-N-(2,3,4,5,6-pentadeuteriophenyl)-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-18-amine

C38H23NO2 — CID 170779309

About 2,5,6,7,8,12,14,15,17,19,20-undecadeuterio-N-(1,3,4,6,7,8,9-heptadeuteriodibenzofuran-2-yl)-N-(2,3,4,5,6-pentadeuteriophenyl)-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-18-amine

2,5,6,7,8,12,14,15,17,19,20-undecadeuterio-N-(1,3,4,6,7,8,9-heptadeuteriodibenzofuran-2-yl)-N-(2,3,4,5,6-pentadeuteriophenyl)-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-18-amine (PubChem CID 170779309) has the molecular formula C38H23NO2 and a molecular weight of 548.75 g/mol. Its IUPAC name is 2,5,6,7,8,12,14,15,17,19,20-undecadeuterio-N-(1,3,4,6,7,8,9-heptadeuteriodibenzofuran-2-yl)-N-(2,3,4,5,6-pentadeuteriophenyl)-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-18-amine.

Molecular Properties

• Compound Name: 2,5,6,7,8,12,14,15,17,19,20-undecadeuterio-N-(1,3,4,6,7,8,9-heptadeuteriodibenzofuran-2-yl)-N-(2,3,4,5,6-pentadeuteriophenyl)-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-18-amine
• PubChem CID: 170779309
• Molecular Formula: C38H23NO2
• Molecular Weight: 548.75 g/mol
• Exact Mass: 548.32
• IUPAC Name: 2,5,6,7,8,12,14,15,17,19,20-undecadeuterio-N-(1,3,4,6,7,8,9-heptadeuteriodibenzofuran-2-yl)-N-(2,3,4,5,6-pentadeuteriophenyl)-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-18-amine
• SMILES: [2H]c1c([2H])c([2H])c(N(c2c([2H])c([2H])c3c(c2[2H])c([2H])c([2H])c2c([2H])c4oc5c([2H])c([2H])c([2H])c([2H])c5c4c([2H])c23)c2c([2H])c([2H])c3oc4c([2H])c([2H])c([2H])c([2H])c4c3c2[2H])c([2H])c1[2H]
• InChI: InChI=1S/C38H23NO2/c1-2-8-26(9-3-1)39(28-17-19-37-33(22-28)30-10-4-6-12-35(30)40-37)27-16-18-29-24(20-27)14-15-25-21-38-34(23-32(25)29)31-11-5-7-13-36(31)41-38/h1-23H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D
• InChIKey: KDXWNBDZEZADSX-SXZJRXFJSA-N
• XLogP: 11.26
• TPSA: 29.52 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.75
LogP ≤ 5	11.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,5,6,7,8,12,14,15,17,19,20-undecadeuterio-N-(1,3,4,6,7,8,9-heptadeuteriodibenzofuran-2-yl)-N-(2,3,4,5,6-pentadeuteriophenyl)-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-18-amine?

The IUPAC name of 2,5,6,7,8,12,14,15,17,19,20-undecadeuterio-N-(1,3,4,6,7,8,9-heptadeuteriodibenzofuran-2-yl)-N-(2,3,4,5,6-pentadeuteriophenyl)-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-18-amine (CID 170779309) is 2,5,6,7,8,12,14,15,17,19,20-undecadeuterio-N-(1,3,4,6,7,8,9-heptadeuteriodibenzofuran-2-yl)-N-(2,3,4,5,6-pentadeuteriophenyl)-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-18-amine.

What is the SMILES notation for 2,5,6,7,8,12,14,15,17,19,20-undecadeuterio-N-(1,3,4,6,7,8,9-heptadeuteriodibenzofuran-2-yl)-N-(2,3,4,5,6-pentadeuteriophenyl)-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-18-amine?

The canonical SMILES for 2,5,6,7,8,12,14,15,17,19,20-undecadeuterio-N-(1,3,4,6,7,8,9-heptadeuteriodibenzofuran-2-yl)-N-(2,3,4,5,6-pentadeuteriophenyl)-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-18-amine is [2H]c1c([2H])c([2H])c(N(c2c([2H])c([2H])c3c(c2[2H])c([2H])c([2H])c2c([2H])c4oc5c([2H])c([2H])c([2H])c([2H])c5c4c([2H])c23)c2c([2H])c([2H])c3oc4c([2H])c([2H])c([2H])c([2H])c4c3c2[2H])c([2H])c1[2H].

What is the InChIKey of 2,5,6,7,8,12,14,15,17,19,20-undecadeuterio-N-(1,3,4,6,7,8,9-heptadeuteriodibenzofuran-2-yl)-N-(2,3,4,5,6-pentadeuteriophenyl)-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-18-amine?

The InChIKey is KDXWNBDZEZADSX-SXZJRXFJSA-N. The full InChI is InChI=1S/C38H23NO2/c1-2-8-26(9-3-1)39(28-17-19-37-33(22-28)30-10-4-6-12-35(30)40-37)27-16-18-29-24(20-27)14-15-25-21-38-34(23-32(25)29)31-11-5-7-13-36(31)41-38/h1-23H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D.

What are the key properties of 2,5,6,7,8,12,14,15,17,19,20-undecadeuterio-N-(1,3,4,6,7,8,9-heptadeuteriodibenzofuran-2-yl)-N-(2,3,4,5,6-pentadeuteriophenyl)-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-18-amine?

2,5,6,7,8,12,14,15,17,19,20-undecadeuterio-N-(1,3,4,6,7,8,9-heptadeuteriodibenzofuran-2-yl)-N-(2,3,4,5,6-pentadeuteriophenyl)-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-18-amine has a molecular weight of 548.75 g/mol, XLogP of 11.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5,6,7,8,12,14,15,17,19,20-undecadeuterio-N-(1,3,4,6,7,8,9-heptadeuteriodibenzofuran-2-yl)-N-(2,3,4,5,6-pentadeuteriophenyl)-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-18-amine is sourced from PubChem (CID 170779309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).