16,38-dinaphthalen-2-yl-3,25-bis(trideuteriomethyl)-5,16,27,38-tetrazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.09,17.010,15.028,40.031,39.032,37.041,45.023,46]hexatetraconta-1(45),2,4(24),6(18),7,9(17),10,12,14,19,21,23(46),25,28(40),29,31(39),32,34,36,41,43-henicosaene

C64H38N4 — CID 162501003

About 16,38-dinaphthalen-2-yl-3,25-bis(trideuteriomethyl)-5,16,27,38-tetrazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.09,17.010,15.028,40.031,39.032,37.041,45.023,46]hexatetraconta-1(45),2,4(24),6(18),7,9(17),10,12,14,19,21,23(46),25,28(40),29,31(39),32,34,36,41,43-henicosaene

16,38-dinaphthalen-2-yl-3,25-bis(trideuteriomethyl)-5,16,27,38-tetrazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.09,17.010,15.028,40.031,39.032,37.041,45.023,46]hexatetraconta-1(45),2,4(24),6(18),7,9(17),10,12,14,19,21,23(46),25,28(40),29,31(39),32,34,36,41,43-henicosaene (PubChem CID 162501003) has the molecular formula C64H38N4 and a molecular weight of 869.07 g/mol. Its IUPAC name is 16,38-dinaphthalen-2-yl-3,25-bis(trideuteriomethyl)-5,16,27,38-tetrazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.09,17.010,15.028,40.031,39.032,37.041,45.023,46]hexatetraconta-1(45),2,4(24),6(18),7,9(17),10,12,14,19,21,23(46),25,28(40),29,31(39),32,34,36,41,43-henicosaene.

Molecular Properties

• Compound Name: 16,38-dinaphthalen-2-yl-3,25-bis(trideuteriomethyl)-5,16,27,38-tetrazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.09,17.010,15.028,40.031,39.032,37.041,45.023,46]hexatetraconta-1(45),2,4(24),6(18),7,9(17),10,12,14,19,21,23(46),25,28(40),29,31(39),32,34,36,41,43-henicosaene
• PubChem CID: 162501003
• Molecular Formula: C64H38N4
• Molecular Weight: 869.07 g/mol
• Exact Mass: 868.35
• IUPAC Name: 16,38-dinaphthalen-2-yl-3,25-bis(trideuteriomethyl)-5,16,27,38-tetrazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.09,17.010,15.028,40.031,39.032,37.041,45.023,46]hexatetraconta-1(45),2,4(24),6(18),7,9(17),10,12,14,19,21,23(46),25,28(40),29,31(39),32,34,36,41,43-henicosaene
• SMILES: [2H]C([2H])([2H])c1c2c3cccc4c5c6c(ccc5n(c2c(C([2H])([2H])[2H])c2c5cccc7c8c9c(ccc8n(c12)c57)c1ccccc1n9-c1ccc2ccccc2c1)c34)c1ccccc1n6-c1ccc2ccccc2c1
• InChI: InChI=1S/C64H38N4/c1-35-55-47-19-11-21-49-58-54(32-30-46-44-18-8-10-24-52(44)66(64(46)58)42-28-26-38-14-4-6-16-40(38)34-42)68(61(47)49)60(55)36(2)56-48-20-12-22-50-57-53(67(59(35)56)62(48)50)31-29-45-43-17-7-9-23-51(43)65(63(45)57)41-27-25-37-13-3-5-15-39(37)33-41/h3-34H,1-2H3/i1D3,2D3
• InChIKey: PUAGLSIKCJNTCI-WFGJKAKNSA-N
• XLogP: 17.10
• TPSA: 18.68 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	869.07
LogP ≤ 5	17.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 16,38-dinaphthalen-2-yl-3,25-bis(trideuteriomethyl)-5,16,27,38-tetrazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.09,17.010,15.028,40.031,39.032,37.041,45.023,46]hexatetraconta-1(45),2,4(24),6(18),7,9(17),10,12,14,19,21,23(46),25,28(40),29,31(39),32,34,36,41,43-henicosaene?

The IUPAC name of 16,38-dinaphthalen-2-yl-3,25-bis(trideuteriomethyl)-5,16,27,38-tetrazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.09,17.010,15.028,40.031,39.032,37.041,45.023,46]hexatetraconta-1(45),2,4(24),6(18),7,9(17),10,12,14,19,21,23(46),25,28(40),29,31(39),32,34,36,41,43-henicosaene (CID 162501003) is 16,38-dinaphthalen-2-yl-3,25-bis(trideuteriomethyl)-5,16,27,38-tetrazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.09,17.010,15.028,40.031,39.032,37.041,45.023,46]hexatetraconta-1(45),2,4(24),6(18),7,9(17),10,12,14,19,21,23(46),25,28(40),29,31(39),32,34,36,41,43-henicosaene.

What is the SMILES notation for 16,38-dinaphthalen-2-yl-3,25-bis(trideuteriomethyl)-5,16,27,38-tetrazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.09,17.010,15.028,40.031,39.032,37.041,45.023,46]hexatetraconta-1(45),2,4(24),6(18),7,9(17),10,12,14,19,21,23(46),25,28(40),29,31(39),32,34,36,41,43-henicosaene?

The canonical SMILES for 16,38-dinaphthalen-2-yl-3,25-bis(trideuteriomethyl)-5,16,27,38-tetrazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.09,17.010,15.028,40.031,39.032,37.041,45.023,46]hexatetraconta-1(45),2,4(24),6(18),7,9(17),10,12,14,19,21,23(46),25,28(40),29,31(39),32,34,36,41,43-henicosaene is [2H]C([2H])([2H])c1c2c3cccc4c5c6c(ccc5n(c2c(C([2H])([2H])[2H])c2c5cccc7c8c9c(ccc8n(c12)c57)c1ccccc1n9-c1ccc2ccccc2c1)c34)c1ccccc1n6-c1ccc2ccccc2c1.

What is the InChIKey of 16,38-dinaphthalen-2-yl-3,25-bis(trideuteriomethyl)-5,16,27,38-tetrazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.09,17.010,15.028,40.031,39.032,37.041,45.023,46]hexatetraconta-1(45),2,4(24),6(18),7,9(17),10,12,14,19,21,23(46),25,28(40),29,31(39),32,34,36,41,43-henicosaene?

The InChIKey is PUAGLSIKCJNTCI-WFGJKAKNSA-N. The full InChI is InChI=1S/C64H38N4/c1-35-55-47-19-11-21-49-58-54(32-30-46-44-18-8-10-24-52(44)66(64(46)58)42-28-26-38-14-4-6-16-40(38)34-42)68(61(47)49)60(55)36(2)56-48-20-12-22-50-57-53(67(59(35)56)62(48)50)31-29-45-43-17-7-9-23-51(43)65(63(45)57)41-27-25-37-13-3-5-15-39(37)33-41/h3-34H,1-2H3/i1D3,2D3.

What are the key properties of 16,38-dinaphthalen-2-yl-3,25-bis(trideuteriomethyl)-5,16,27,38-tetrazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.09,17.010,15.028,40.031,39.032,37.041,45.023,46]hexatetraconta-1(45),2,4(24),6(18),7,9(17),10,12,14,19,21,23(46),25,28(40),29,31(39),32,34,36,41,43-henicosaene?

16,38-dinaphthalen-2-yl-3,25-bis(trideuteriomethyl)-5,16,27,38-tetrazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.09,17.010,15.028,40.031,39.032,37.041,45.023,46]hexatetraconta-1(45),2,4(24),6(18),7,9(17),10,12,14,19,21,23(46),25,28(40),29,31(39),32,34,36,41,43-henicosaene has a molecular weight of 869.07 g/mol, XLogP of 17.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 16,38-dinaphthalen-2-yl-3,25-bis(trideuteriomethyl)-5,16,27,38-tetrazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.09,17.010,15.028,40.031,39.032,37.041,45.023,46]hexatetraconta-1(45),2,4(24),6(18),7,9(17),10,12,14,19,21,23(46),25,28(40),29,31(39),32,34,36,41,43-henicosaene is sourced from PubChem (CID 162501003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).