5,7-bis(2,3,4,5,6-pentadeuteriophenyl)-23-azatridecacyclo[26.6.6.611,18.14,23.02,27.03,24.09,22.010,19.012,17.029,34.035,40.08,41.042,47]heptatetraconta-2(27),3(24),4(41),5,7,9(22),10(19),12,14,16,20,25,29,31,33,35,37,39,42,44,46-henicosaene-20,26-dicarbonitrile

C60H33N3 — CID 171410773

About 5,7-bis(2,3,4,5,6-pentadeuteriophenyl)-23-azatridecacyclo[26.6.6.611,18.14,23.02,27.03,24.09,22.010,19.012,17.029,34.035,40.08,41.042,47]heptatetraconta-2(27),3(24),4(41),5,7,9(22),10(19),12,14,16,20,25,29,31,33,35,37,39,42,44,46-henicosaene-20,26-dicarbonitrile

5,7-bis(2,3,4,5,6-pentadeuteriophenyl)-23-azatridecacyclo[26.6.6.611,18.14,23.02,27.03,24.09,22.010,19.012,17.029,34.035,40.08,41.042,47]heptatetraconta-2(27),3(24),4(41),5,7,9(22),10(19),12,14,16,20,25,29,31,33,35,37,39,42,44,46-henicosaene-20,26-dicarbonitrile (PubChem CID 171410773) has the molecular formula C60H33N3 and a molecular weight of 806.01 g/mol. Its IUPAC name is 5,7-bis(2,3,4,5,6-pentadeuteriophenyl)-23-azatridecacyclo[26.6.6.611,18.14,23.02,27.03,24.09,22.010,19.012,17.029,34.035,40.08,41.042,47]heptatetraconta-2(27),3(24),4(41),5,7,9(22),10(19),12,14,16,20,25,29,31,33,35,37,39,42,44,46-henicosaene-20,26-dicarbonitrile.

Molecular Properties

• Compound Name: 5,7-bis(2,3,4,5,6-pentadeuteriophenyl)-23-azatridecacyclo[26.6.6.611,18.14,23.02,27.03,24.09,22.010,19.012,17.029,34.035,40.08,41.042,47]heptatetraconta-2(27),3(24),4(41),5,7,9(22),10(19),12,14,16,20,25,29,31,33,35,37,39,42,44,46-henicosaene-20,26-dicarbonitrile
• PubChem CID: 171410773
• Molecular Formula: C60H33N3
• Molecular Weight: 806.01 g/mol
• Exact Mass: 805.33
• IUPAC Name: 5,7-bis(2,3,4,5,6-pentadeuteriophenyl)-23-azatridecacyclo[26.6.6.611,18.14,23.02,27.03,24.09,22.010,19.012,17.029,34.035,40.08,41.042,47]heptatetraconta-2(27),3(24),4(41),5,7,9(22),10(19),12,14,16,20,25,29,31,33,35,37,39,42,44,46-henicosaene-20,26-dicarbonitrile
• SMILES: [2H]c1c([2H])c([2H])c(-c2cc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c3c4c5c(c(C#N)cc4n4c6cc(C#N)c7c(c6c2c34)C2c3ccccc3C7c3ccccc32)C2c3ccccc3C5c3ccccc32)c([2H])c1[2H]
• InChI: InChI=1S/C60H33N3/c61-30-34-27-46-56(58-48(34)50-36-19-7-11-23-40(36)52(58)41-24-12-8-20-37(41)50)54-44(32-15-3-1-4-16-32)29-45(33-17-5-2-6-18-33)55-57-47(63(46)60(54)55)28-35(31-62)49-51-38-21-9-13-25-42(38)53(59(49)57)43-26-14-10-22-39(43)51/h1-29,50-53H/i1D,2D,3D,4D,5D,6D,15D,16D,17D,18D
• InChIKey: BIDPYWHTHLWACY-IAYLIHTGSA-N
• XLogP: 13.89
• TPSA: 51.99 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.01
LogP ≤ 5	13.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 5,7-bis(2,3,4,5,6-pentadeuteriophenyl)-23-azatridecacyclo[26.6.6.611,18.14,23.02,27.03,24.09,22.010,19.012,17.029,34.035,40.08,41.042,47]heptatetraconta-2(27),3(24),4(41),5,7,9(22),10(19),12,14,16,20,25,29,31,33,35,37,39,42,44,46-henicosaene-20,26-dicarbonitrile?

The IUPAC name of 5,7-bis(2,3,4,5,6-pentadeuteriophenyl)-23-azatridecacyclo[26.6.6.611,18.14,23.02,27.03,24.09,22.010,19.012,17.029,34.035,40.08,41.042,47]heptatetraconta-2(27),3(24),4(41),5,7,9(22),10(19),12,14,16,20,25,29,31,33,35,37,39,42,44,46-henicosaene-20,26-dicarbonitrile (CID 171410773) is 5,7-bis(2,3,4,5,6-pentadeuteriophenyl)-23-azatridecacyclo[26.6.6.611,18.14,23.02,27.03,24.09,22.010,19.012,17.029,34.035,40.08,41.042,47]heptatetraconta-2(27),3(24),4(41),5,7,9(22),10(19),12,14,16,20,25,29,31,33,35,37,39,42,44,46-henicosaene-20,26-dicarbonitrile.

What is the SMILES notation for 5,7-bis(2,3,4,5,6-pentadeuteriophenyl)-23-azatridecacyclo[26.6.6.611,18.14,23.02,27.03,24.09,22.010,19.012,17.029,34.035,40.08,41.042,47]heptatetraconta-2(27),3(24),4(41),5,7,9(22),10(19),12,14,16,20,25,29,31,33,35,37,39,42,44,46-henicosaene-20,26-dicarbonitrile?

The canonical SMILES for 5,7-bis(2,3,4,5,6-pentadeuteriophenyl)-23-azatridecacyclo[26.6.6.611,18.14,23.02,27.03,24.09,22.010,19.012,17.029,34.035,40.08,41.042,47]heptatetraconta-2(27),3(24),4(41),5,7,9(22),10(19),12,14,16,20,25,29,31,33,35,37,39,42,44,46-henicosaene-20,26-dicarbonitrile is [2H]c1c([2H])c([2H])c(-c2cc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c3c4c5c(c(C#N)cc4n4c6cc(C#N)c7c(c6c2c34)C2c3ccccc3C7c3ccccc32)C2c3ccccc3C5c3ccccc32)c([2H])c1[2H].

What is the InChIKey of 5,7-bis(2,3,4,5,6-pentadeuteriophenyl)-23-azatridecacyclo[26.6.6.611,18.14,23.02,27.03,24.09,22.010,19.012,17.029,34.035,40.08,41.042,47]heptatetraconta-2(27),3(24),4(41),5,7,9(22),10(19),12,14,16,20,25,29,31,33,35,37,39,42,44,46-henicosaene-20,26-dicarbonitrile?

The InChIKey is BIDPYWHTHLWACY-IAYLIHTGSA-N. The full InChI is InChI=1S/C60H33N3/c61-30-34-27-46-56(58-48(34)50-36-19-7-11-23-40(36)52(58)41-24-12-8-20-37(41)50)54-44(32-15-3-1-4-16-32)29-45(33-17-5-2-6-18-33)55-57-47(63(46)60(54)55)28-35(31-62)49-51-38-21-9-13-25-42(38)53(59(49)57)43-26-14-10-22-39(43)51/h1-29,50-53H/i1D,2D,3D,4D,5D,6D,15D,16D,17D,18D.

What are the key properties of 5,7-bis(2,3,4,5,6-pentadeuteriophenyl)-23-azatridecacyclo[26.6.6.611,18.14,23.02,27.03,24.09,22.010,19.012,17.029,34.035,40.08,41.042,47]heptatetraconta-2(27),3(24),4(41),5,7,9(22),10(19),12,14,16,20,25,29,31,33,35,37,39,42,44,46-henicosaene-20,26-dicarbonitrile?

5,7-bis(2,3,4,5,6-pentadeuteriophenyl)-23-azatridecacyclo[26.6.6.611,18.14,23.02,27.03,24.09,22.010,19.012,17.029,34.035,40.08,41.042,47]heptatetraconta-2(27),3(24),4(41),5,7,9(22),10(19),12,14,16,20,25,29,31,33,35,37,39,42,44,46-henicosaene-20,26-dicarbonitrile has a molecular weight of 806.01 g/mol, XLogP of 13.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5,7-bis(2,3,4,5,6-pentadeuteriophenyl)-23-azatridecacyclo[26.6.6.611,18.14,23.02,27.03,24.09,22.010,19.012,17.029,34.035,40.08,41.042,47]heptatetraconta-2(27),3(24),4(41),5,7,9(22),10(19),12,14,16,20,25,29,31,33,35,37,39,42,44,46-henicosaene-20,26-dicarbonitrile is sourced from PubChem (CID 171410773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).