19,25,31,36-tetratert-butyl-40,41-bis(phenylmethoxy)-3,6,9,12,15-pentaoxa-22,28,33,39-tetrathiahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1,16,18,20,23(41),24,26,29,31,34,36,38(40)-dodecaene

C62H74O7S4 — CID 11389127

About 19,25,31,36-tetratert-butyl-40,41-bis(phenylmethoxy)-3,6,9,12,15-pentaoxa-22,28,33,39-tetrathiahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1,16,18,20,23(41),24,26,29,31,34,36,38(40)-dodecaene

19,25,31,36-tetratert-butyl-40,41-bis(phenylmethoxy)-3,6,9,12,15-pentaoxa-22,28,33,39-tetrathiahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1,16,18,20,23(41),24,26,29,31,34,36,38(40)-dodecaene (PubChem CID 11389127) has the molecular formula C62H74O7S4 and a molecular weight of 1059.53 g/mol. Its IUPAC name is 19,25,31,36-tetratert-butyl-40,41-bis(phenylmethoxy)-3,6,9,12,15-pentaoxa-22,28,33,39-tetrathiahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1,16,18,20,23(41),24,26,29,31,34,36,38(40)-dodecaene.

Molecular Properties

• Compound Name: 19,25,31,36-tetratert-butyl-40,41-bis(phenylmethoxy)-3,6,9,12,15-pentaoxa-22,28,33,39-tetrathiahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1,16,18,20,23(41),24,26,29,31,34,36,38(40)-dodecaene
• PubChem CID: 11389127
• Molecular Formula: C62H74O7S4
• Molecular Weight: 1059.53 g/mol
• Exact Mass: 1058.43
• IUPAC Name: 19,25,31,36-tetratert-butyl-40,41-bis(phenylmethoxy)-3,6,9,12,15-pentaoxa-22,28,33,39-tetrathiahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1,16,18,20,23(41),24,26,29,31,34,36,38(40)-dodecaene
• SMILES: CC(C)(C)c1cc2c3c(c1)Sc1cc(C(C)(C)C)cc(c1OCc1ccccc1)Sc1cc(C(C)(C)C)cc(c1OCCOCCOCCOCCO3)Sc1cc(C(C)(C)C)cc(c1OCc1ccccc1)S2
• InChI: InChI=1S/C62H74O7S4/c1-59(2,3)43-31-47-55-48(32-43)71-52-36-46(62(10,11)12)38-54(58(52)69-40-42-21-17-14-18-22-42)73-50-34-44(60(4,5)6)33-49(56(50)67-30-28-65-26-24-63-23-25-64-27-29-66-55)72-53-37-45(61(7,8)9)35-51(70-47)57(53)68-39-41-19-15-13-16-20-41/h13-22,31-38H,23-30,39-40H2,1-12H3
• InChIKey: XTZBDECJJGJCET-UHFFFAOYSA-N
• XLogP: 16.77
• TPSA: 64.61 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1059.53
LogP ≤ 5	16.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 19,25,31,36-tetratert-butyl-40,41-bis(phenylmethoxy)-3,6,9,12,15-pentaoxa-22,28,33,39-tetrathiahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1,16,18,20,23(41),24,26,29,31,34,36,38(40)-dodecaene?

The IUPAC name of 19,25,31,36-tetratert-butyl-40,41-bis(phenylmethoxy)-3,6,9,12,15-pentaoxa-22,28,33,39-tetrathiahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1,16,18,20,23(41),24,26,29,31,34,36,38(40)-dodecaene (CID 11389127) is 19,25,31,36-tetratert-butyl-40,41-bis(phenylmethoxy)-3,6,9,12,15-pentaoxa-22,28,33,39-tetrathiahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1,16,18,20,23(41),24,26,29,31,34,36,38(40)-dodecaene.

What is the SMILES notation for 19,25,31,36-tetratert-butyl-40,41-bis(phenylmethoxy)-3,6,9,12,15-pentaoxa-22,28,33,39-tetrathiahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1,16,18,20,23(41),24,26,29,31,34,36,38(40)-dodecaene?

The canonical SMILES for 19,25,31,36-tetratert-butyl-40,41-bis(phenylmethoxy)-3,6,9,12,15-pentaoxa-22,28,33,39-tetrathiahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1,16,18,20,23(41),24,26,29,31,34,36,38(40)-dodecaene is CC(C)(C)c1cc2c3c(c1)Sc1cc(C(C)(C)C)cc(c1OCc1ccccc1)Sc1cc(C(C)(C)C)cc(c1OCCOCCOCCOCCO3)Sc1cc(C(C)(C)C)cc(c1OCc1ccccc1)S2.

What is the InChIKey of 19,25,31,36-tetratert-butyl-40,41-bis(phenylmethoxy)-3,6,9,12,15-pentaoxa-22,28,33,39-tetrathiahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1,16,18,20,23(41),24,26,29,31,34,36,38(40)-dodecaene?

The InChIKey is XTZBDECJJGJCET-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H74O7S4/c1-59(2,3)43-31-47-55-48(32-43)71-52-36-46(62(10,11)12)38-54(58(52)69-40-42-21-17-14-18-22-42)73-50-34-44(60(4,5)6)33-49(56(50)67-30-28-65-26-24-63-23-25-64-27-29-66-55)72-53-37-45(61(7,8)9)35-51(70-47)57(53)68-39-41-19-15-13-16-20-41/h13-22,31-38H,23-30,39-40H2,1-12H3.

What are the key properties of 19,25,31,36-tetratert-butyl-40,41-bis(phenylmethoxy)-3,6,9,12,15-pentaoxa-22,28,33,39-tetrathiahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1,16,18,20,23(41),24,26,29,31,34,36,38(40)-dodecaene?

19,25,31,36-tetratert-butyl-40,41-bis(phenylmethoxy)-3,6,9,12,15-pentaoxa-22,28,33,39-tetrathiahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1,16,18,20,23(41),24,26,29,31,34,36,38(40)-dodecaene has a molecular weight of 1059.53 g/mol, XLogP of 16.77, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 19,25,31,36-tetratert-butyl-40,41-bis(phenylmethoxy)-3,6,9,12,15-pentaoxa-22,28,33,39-tetrathiahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1,16,18,20,23(41),24,26,29,31,34,36,38(40)-dodecaene is sourced from PubChem (CID 11389127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).