5,8,14,17-tetraphenyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene

C56H34N8 — CID 177487099

About 5,8,14,17-tetraphenyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene

5,8,14,17-tetraphenyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene (PubChem CID 177487099) has the molecular formula C56H34N8 and a molecular weight of 818.94 g/mol. Its IUPAC name is 5,8,14,17-tetraphenyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene.

Molecular Properties

• Compound Name: 5,8,14,17-tetraphenyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene
• PubChem CID: 177487099
• Molecular Formula: C56H34N8
• Molecular Weight: 818.94 g/mol
• Exact Mass: 818.29
• IUPAC Name: 5,8,14,17-tetraphenyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene
• SMILES: c1ccc(-c2ccc(-c3ccccc3)c3c2-c2nc-3nc3[nH]c(nc4nc(nc5[nH]c(n2)c2ccccc52)-c2ccccc2-4)c2c(-c4ccccc4)ccc(-c4ccccc4)c32)cc1
• InChI: InChI=1S/C56H34N8/c1-5-17-33(18-6-1)37-29-31-39(35-21-9-3-10-22-35)47-45(37)53-60-51-43-27-15-13-25-41(43)49(58-51)57-50-42-26-14-16-28-44(42)52(59-50)61-54-46-38(34-19-7-2-8-20-34)30-32-40(36-23-11-4-12-24-36)48(46)56(63-54)64-55(47)62-53/h1-32H,(H2,57,58,59,60,61,62,63,64)
• InChIKey: PFQWQOYPQNDFJI-UHFFFAOYSA-N
• XLogP: 13.54
• TPSA: 108.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.94
LogP ≤ 5	13.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5,8,14,17-tetraphenyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene?

The IUPAC name of 5,8,14,17-tetraphenyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene (CID 177487099) is 5,8,14,17-tetraphenyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene.

What is the SMILES notation for 5,8,14,17-tetraphenyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene?

The canonical SMILES for 5,8,14,17-tetraphenyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene is c1ccc(-c2ccc(-c3ccccc3)c3c2-c2nc-3nc3[nH]c(nc4nc(nc5[nH]c(n2)c2ccccc52)-c2ccccc2-4)c2c(-c4ccccc4)ccc(-c4ccccc4)c32)cc1.

What is the InChIKey of 5,8,14,17-tetraphenyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene?

The InChIKey is PFQWQOYPQNDFJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H34N8/c1-5-17-33(18-6-1)37-29-31-39(35-21-9-3-10-22-35)47-45(37)53-60-51-43-27-15-13-25-41(43)49(58-51)57-50-42-26-14-16-28-44(42)52(59-50)61-54-46-38(34-19-7-2-8-20-34)30-32-40(36-23-11-4-12-24-36)48(46)56(63-54)64-55(47)62-53/h1-32H,(H2,57,58,59,60,61,62,63,64).

What are the key properties of 5,8,14,17-tetraphenyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene?

5,8,14,17-tetraphenyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene has a molecular weight of 818.94 g/mol, XLogP of 13.54, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5,8,14,17-tetraphenyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene is sourced from PubChem (CID 177487099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).