3,16,16,25,38,38-hexakis-phenyl-5,27-diazatridecacyclo[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(44),2,4(24),6(18),7,9(17),10,12,14,19(46),20,22,25,28(40),29,31(39),32,34,36,41(45),42-henicosaene

C80H48N2 — CID 138745844

About 3,16,16,25,38,38-hexakis-phenyl-5,27-diazatridecacyclo[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(44),2,4(24),6(18),7,9(17),10,12,14,19(46),20,22,25,28(40),29,31(39),32,34,36,41(45),42-henicosaene

3,16,16,25,38,38-hexakis-phenyl-5,27-diazatridecacyclo[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(44),2,4(24),6(18),7,9(17),10,12,14,19(46),20,22,25,28(40),29,31(39),32,34,36,41(45),42-henicosaene (PubChem CID 138745844) has the molecular formula C80H48N2 and a molecular weight of 1037.28 g/mol. Its IUPAC name is 3,16,16,25,38,38-hexakis-phenyl-5,27-diazatridecacyclo[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(44),2,4(24),6(18),7,9(17),10,12,14,19(46),20,22,25,28(40),29,31(39),32,34,36,41(45),42-henicosaene.

Molecular Properties

• Compound Name: 3,16,16,25,38,38-hexakis-phenyl-5,27-diazatridecacyclo[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(44),2,4(24),6(18),7,9(17),10,12,14,19(46),20,22,25,28(40),29,31(39),32,34,36,41(45),42-henicosaene
• PubChem CID: 138745844
• Molecular Formula: C80H48N2
• Molecular Weight: 1037.28 g/mol
• Exact Mass: 1036.38
• IUPAC Name: 3,16,16,25,38,38-hexakis-phenyl-5,27-diazatridecacyclo[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(44),2,4(24),6(18),7,9(17),10,12,14,19(46),20,22,25,28(40),29,31(39),32,34,36,41(45),42-henicosaene
• SMILES: c1ccc(-c2c3c4cccc5c6c7c(ccc6n(c3c(-c3ccccc3)c3c6cccc8c9c%10c(ccc9n(c23)c86)-c2ccccc2C%10(c2ccccc2)c2ccccc2)c54)-c2ccccc2C7(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C80H48N2/c1-7-25-49(26-8-1)67-71-61-41-23-39-59-70-66(48-46-58-56-38-20-22-44-64(56)80(74(58)70,53-33-15-5-16-34-53)54-35-17-6-18-36-54)82(75(59)61)78(71)68(50-27-9-2-10-28-50)72-62-42-24-40-60-69-65(81(76(60)62)77(67)72)47-45-57-55-37-19-21-43-63(55)79(73(57)69,51-29-11-3-12-30-51)52-31-13-4-14-32-52/h1-48H
• InChIKey: JQEAURFDEFAIMH-UHFFFAOYSA-N
• XLogP: 20.05
• TPSA: 8.82 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1037.28
LogP ≤ 5	20.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 3,16,16,25,38,38-hexakis-phenyl-5,27-diazatridecacyclo[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(44),2,4(24),6(18),7,9(17),10,12,14,19(46),20,22,25,28(40),29,31(39),32,34,36,41(45),42-henicosaene?

The IUPAC name of 3,16,16,25,38,38-hexakis-phenyl-5,27-diazatridecacyclo[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(44),2,4(24),6(18),7,9(17),10,12,14,19(46),20,22,25,28(40),29,31(39),32,34,36,41(45),42-henicosaene (CID 138745844) is 3,16,16,25,38,38-hexakis-phenyl-5,27-diazatridecacyclo[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(44),2,4(24),6(18),7,9(17),10,12,14,19(46),20,22,25,28(40),29,31(39),32,34,36,41(45),42-henicosaene.

What is the SMILES notation for 3,16,16,25,38,38-hexakis-phenyl-5,27-diazatridecacyclo[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(44),2,4(24),6(18),7,9(17),10,12,14,19(46),20,22,25,28(40),29,31(39),32,34,36,41(45),42-henicosaene?

The canonical SMILES for 3,16,16,25,38,38-hexakis-phenyl-5,27-diazatridecacyclo[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(44),2,4(24),6(18),7,9(17),10,12,14,19(46),20,22,25,28(40),29,31(39),32,34,36,41(45),42-henicosaene is c1ccc(-c2c3c4cccc5c6c7c(ccc6n(c3c(-c3ccccc3)c3c6cccc8c9c%10c(ccc9n(c23)c86)-c2ccccc2C%10(c2ccccc2)c2ccccc2)c54)-c2ccccc2C7(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 3,16,16,25,38,38-hexakis-phenyl-5,27-diazatridecacyclo[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(44),2,4(24),6(18),7,9(17),10,12,14,19(46),20,22,25,28(40),29,31(39),32,34,36,41(45),42-henicosaene?

The InChIKey is JQEAURFDEFAIMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H48N2/c1-7-25-49(26-8-1)67-71-61-41-23-39-59-70-66(48-46-58-56-38-20-22-44-64(56)80(74(58)70,53-33-15-5-16-34-53)54-35-17-6-18-36-54)82(75(59)61)78(71)68(50-27-9-2-10-28-50)72-62-42-24-40-60-69-65(81(76(60)62)77(67)72)47-45-57-55-37-19-21-43-63(55)79(73(57)69,51-29-11-3-12-30-51)52-31-13-4-14-32-52/h1-48H.

What are the key properties of 3,16,16,25,38,38-hexakis-phenyl-5,27-diazatridecacyclo[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(44),2,4(24),6(18),7,9(17),10,12,14,19(46),20,22,25,28(40),29,31(39),32,34,36,41(45),42-henicosaene?

3,16,16,25,38,38-hexakis-phenyl-5,27-diazatridecacyclo[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(44),2,4(24),6(18),7,9(17),10,12,14,19(46),20,22,25,28(40),29,31(39),32,34,36,41(45),42-henicosaene has a molecular weight of 1037.28 g/mol, XLogP of 20.05, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3,16,16,25,38,38-hexakis-phenyl-5,27-diazatridecacyclo[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(44),2,4(24),6(18),7,9(17),10,12,14,19(46),20,22,25,28(40),29,31(39),32,34,36,41(45),42-henicosaene is sourced from PubChem (CID 138745844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).