24,25-bis[(4-tert-butylphenyl)methoxy]-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(37),2,4,6,8,10,12,14,16,18,20,22,24,26,28(38),29,31,33,35-nonadecaene

C54H46N8O2 — CID 10819553

About 24,25-bis[(4-tert-butylphenyl)methoxy]-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(37),2,4,6,8,10,12,14,16,18,20,22,24,26,28(38),29,31,33,35-nonadecaene

24,25-bis[(4-tert-butylphenyl)methoxy]-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(37),2,4,6,8,10,12,14,16,18,20,22,24,26,28(38),29,31,33,35-nonadecaene (PubChem CID 10819553) has the molecular formula C54H46N8O2 and a molecular weight of 839.02 g/mol. Its IUPAC name is 24,25-bis[(4-tert-butylphenyl)methoxy]-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(37),2,4,6,8,10,12,14,16,18,20,22,24,26,28(38),29,31,33,35-nonadecaene.

Molecular Properties

• Compound Name: 24,25-bis[(4-tert-butylphenyl)methoxy]-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(37),2,4,6,8,10,12,14,16,18,20,22,24,26,28(38),29,31,33,35-nonadecaene
• PubChem CID: 10819553
• Molecular Formula: C54H46N8O2
• Molecular Weight: 839.02 g/mol
• Exact Mass: 838.37
• IUPAC Name: 24,25-bis[(4-tert-butylphenyl)methoxy]-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(37),2,4,6,8,10,12,14,16,18,20,22,24,26,28(38),29,31,33,35-nonadecaene
• SMILES: CC(C)(C)c1ccc(COc2cc3c(cc2OCc2ccc(C(C)(C)C)cc2)-c2nc-3nc3nc(nc4[nH]c(nc5[nH]c(n2)c2ccccc52)c2ccccc42)-c2ccccc2-3)cc1
• InChI: InChI=1S/C54H46N8O2/c1-53(2,3)33-23-19-31(20-24-33)29-63-43-27-41-42(28-44(43)64-30-32-21-25-34(26-22-32)54(4,5)6)52-61-50-40-18-12-10-16-38(40)48(59-50)57-46-36-14-8-7-13-35(36)45(55-46)56-47-37-15-9-11-17-39(37)49(58-47)60-51(41)62-52/h7-28H,29-30H2,1-6H3,(H2,55,56,57,58,59,60,61,62)
• InChIKey: GKSSOQYVBXTLBI-UHFFFAOYSA-N
• XLogP: 12.62
• TPSA: 127.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	839.02
LogP ≤ 5	12.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 24,25-bis[(4-tert-butylphenyl)methoxy]-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(37),2,4,6,8,10,12,14,16,18,20,22,24,26,28(38),29,31,33,35-nonadecaene?

The IUPAC name of 24,25-bis[(4-tert-butylphenyl)methoxy]-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(37),2,4,6,8,10,12,14,16,18,20,22,24,26,28(38),29,31,33,35-nonadecaene (CID 10819553) is 24,25-bis[(4-tert-butylphenyl)methoxy]-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(37),2,4,6,8,10,12,14,16,18,20,22,24,26,28(38),29,31,33,35-nonadecaene.

What is the SMILES notation for 24,25-bis[(4-tert-butylphenyl)methoxy]-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(37),2,4,6,8,10,12,14,16,18,20,22,24,26,28(38),29,31,33,35-nonadecaene?

The canonical SMILES for 24,25-bis[(4-tert-butylphenyl)methoxy]-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(37),2,4,6,8,10,12,14,16,18,20,22,24,26,28(38),29,31,33,35-nonadecaene is CC(C)(C)c1ccc(COc2cc3c(cc2OCc2ccc(C(C)(C)C)cc2)-c2nc-3nc3nc(nc4[nH]c(nc5[nH]c(n2)c2ccccc52)c2ccccc42)-c2ccccc2-3)cc1.

What is the InChIKey of 24,25-bis[(4-tert-butylphenyl)methoxy]-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(37),2,4,6,8,10,12,14,16,18,20,22,24,26,28(38),29,31,33,35-nonadecaene?

The InChIKey is GKSSOQYVBXTLBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H46N8O2/c1-53(2,3)33-23-19-31(20-24-33)29-63-43-27-41-42(28-44(43)64-30-32-21-25-34(26-22-32)54(4,5)6)52-61-50-40-18-12-10-16-38(40)48(59-50)57-46-36-14-8-7-13-35(36)45(55-46)56-47-37-15-9-11-17-39(37)49(58-47)60-51(41)62-52/h7-28H,29-30H2,1-6H3,(H2,55,56,57,58,59,60,61,62).

What are the key properties of 24,25-bis[(4-tert-butylphenyl)methoxy]-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(37),2,4,6,8,10,12,14,16,18,20,22,24,26,28(38),29,31,33,35-nonadecaene?

24,25-bis[(4-tert-butylphenyl)methoxy]-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(37),2,4,6,8,10,12,14,16,18,20,22,24,26,28(38),29,31,33,35-nonadecaene has a molecular weight of 839.02 g/mol, XLogP of 12.62, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 24,25-bis[(4-tert-butylphenyl)methoxy]-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(37),2,4,6,8,10,12,14,16,18,20,22,24,26,28(38),29,31,33,35-nonadecaene is sourced from PubChem (CID 10819553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).