9,16-bis(2,3,4,5,6-pentadeuteriophenyl)-4,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene

C33H20N2 — CID 89309386

About 9,16-bis(2,3,4,5,6-pentadeuteriophenyl)-4,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene

9,16-bis(2,3,4,5,6-pentadeuteriophenyl)-4,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene (PubChem CID 89309386) has the molecular formula C33H20N2 and a molecular weight of 454.60 g/mol. Its IUPAC name is 9,16-bis(2,3,4,5,6-pentadeuteriophenyl)-4,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene.

Molecular Properties

• Compound Name: 9,16-bis(2,3,4,5,6-pentadeuteriophenyl)-4,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene
• PubChem CID: 89309386
• Molecular Formula: C33H20N2
• Molecular Weight: 454.60 g/mol
• Exact Mass: 454.23
• IUPAC Name: 9,16-bis(2,3,4,5,6-pentadeuteriophenyl)-4,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene
• SMILES: [2H]c1c([2H])c([2H])c(-c2ccc3ccc4c5c(ccc2c35)cc2c4c3ncccc3n2-c2c([2H])c([2H])c([2H])c([2H])c2[2H])c([2H])c1[2H]
• InChI: InChI=1S/C33H20N2/c1-3-8-21(9-4-1)25-16-13-22-14-18-27-31-23(15-17-26(25)30(22)31)20-29-32(27)33-28(12-7-19-34-33)35(29)24-10-5-2-6-11-24/h1-20H/i1D,2D,3D,4D,5D,6D,8D,9D,10D,11D
• InChIKey: SRCMIAGIZGVWDV-RYDBCNKQSA-N
• XLogP: 8.74
• TPSA: 17.82 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.60
LogP ≤ 5	8.74
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 9,16-bis(2,3,4,5,6-pentadeuteriophenyl)-4,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene?

The IUPAC name of 9,16-bis(2,3,4,5,6-pentadeuteriophenyl)-4,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene (CID 89309386) is 9,16-bis(2,3,4,5,6-pentadeuteriophenyl)-4,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene.

What is the SMILES notation for 9,16-bis(2,3,4,5,6-pentadeuteriophenyl)-4,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene?

The canonical SMILES for 9,16-bis(2,3,4,5,6-pentadeuteriophenyl)-4,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene is [2H]c1c([2H])c([2H])c(-c2ccc3ccc4c5c(ccc2c35)cc2c4c3ncccc3n2-c2c([2H])c([2H])c([2H])c([2H])c2[2H])c([2H])c1[2H].

What is the InChIKey of 9,16-bis(2,3,4,5,6-pentadeuteriophenyl)-4,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene?

The InChIKey is SRCMIAGIZGVWDV-RYDBCNKQSA-N. The full InChI is InChI=1S/C33H20N2/c1-3-8-21(9-4-1)25-16-13-22-14-18-27-31-23(15-17-26(25)30(22)31)20-29-32(27)33-28(12-7-19-34-33)35(29)24-10-5-2-6-11-24/h1-20H/i1D,2D,3D,4D,5D,6D,8D,9D,10D,11D.

What are the key properties of 9,16-bis(2,3,4,5,6-pentadeuteriophenyl)-4,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene?

9,16-bis(2,3,4,5,6-pentadeuteriophenyl)-4,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene has a molecular weight of 454.60 g/mol, XLogP of 8.74, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9,16-bis(2,3,4,5,6-pentadeuteriophenyl)-4,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene is sourced from PubChem (CID 89309386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).