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

C32H21NO — CID 170779649

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

2,5,6,7,8,12,15,17,18,19,20-undecadeuterio-N,N-bis(2,3,4,5,6-pentadeuteriophenyl)-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-14-amine (PubChem CID 170779649) has the molecular formula C32H21NO and a molecular weight of 456.65 g/mol. Its IUPAC name is 2,5,6,7,8,12,15,17,18,19,20-undecadeuterio-N,N-bis(2,3,4,5,6-pentadeuteriophenyl)-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-14-amine.

Molecular Properties

• Compound Name: 2,5,6,7,8,12,15,17,18,19,20-undecadeuterio-N,N-bis(2,3,4,5,6-pentadeuteriophenyl)-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-14-amine
• PubChem CID: 170779649
• Molecular Formula: C32H21NO
• Molecular Weight: 456.65 g/mol
• Exact Mass: 456.29
• IUPAC Name: 2,5,6,7,8,12,15,17,18,19,20-undecadeuterio-N,N-bis(2,3,4,5,6-pentadeuteriophenyl)-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-14-amine
• SMILES: [2H]c1c([2H])c([2H])c(N(c2c([2H])c([2H])c([2H])c([2H])c2[2H])c2c([2H])c3c([2H])c([2H])c([2H])c([2H])c3c3c([2H])c4c(oc5c([2H])c([2H])c([2H])c([2H])c54)c([2H])c23)c([2H])c1[2H]
• InChI: InChI=1S/C32H21NO/c1-3-12-23(13-4-1)33(24-14-5-2-6-15-24)30-19-22-11-7-8-16-25(22)27-20-29-26-17-9-10-18-31(26)34-32(29)21-28(27)30/h1-21H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D
• InChIKey: NNTWZOMPXDJFPL-DWNMPCLQSA-N
• XLogP: 9.36
• TPSA: 16.38 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.65
LogP ≤ 5	9.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2,5,6,7,8,12,15,17,18,19,20-undecadeuterio-N,N-bis(2,3,4,5,6-pentadeuteriophenyl)-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-14-amine (CID 170779649) is 2,5,6,7,8,12,15,17,18,19,20-undecadeuterio-N,N-bis(2,3,4,5,6-pentadeuteriophenyl)-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-14-amine.

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

The canonical SMILES for 2,5,6,7,8,12,15,17,18,19,20-undecadeuterio-N,N-bis(2,3,4,5,6-pentadeuteriophenyl)-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-14-amine is [2H]c1c([2H])c([2H])c(N(c2c([2H])c([2H])c([2H])c([2H])c2[2H])c2c([2H])c3c([2H])c([2H])c([2H])c([2H])c3c3c([2H])c4c(oc5c([2H])c([2H])c([2H])c([2H])c54)c([2H])c23)c([2H])c1[2H].

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

The InChIKey is NNTWZOMPXDJFPL-DWNMPCLQSA-N. The full InChI is InChI=1S/C32H21NO/c1-3-12-23(13-4-1)33(24-14-5-2-6-15-24)30-19-22-11-7-8-16-25(22)27-20-29-26-17-9-10-18-31(26)34-32(29)21-28(27)30/h1-21H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D.

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

2,5,6,7,8,12,15,17,18,19,20-undecadeuterio-N,N-bis(2,3,4,5,6-pentadeuteriophenyl)-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-14-amine has a molecular weight of 456.65 g/mol, XLogP of 9.36, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5,6,7,8,12,15,17,18,19,20-undecadeuterio-N,N-bis(2,3,4,5,6-pentadeuteriophenyl)-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-14-amine is sourced from PubChem (CID 170779649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).