17-methylsulfanyl-5,29-diphenyl-2,8,14,20,26,32,38-heptaoxa-4,6,16,18,28,30-hexazaoctacyclo[37.3.1.13,7.19,13.115,19.121,25.127,31.133,37]nonatetraconta-1(42),3(49),4,6,9(48),10,12,15(47),16,18,21,23,25(46),27,29,31(45),33,35,37(44),39(43),40-henicosaene

C49H32N6O7S — CID 102264715

IUPAC17-methylsulfanyl-5,29-diphenyl-2,8,14,20,26,32,38-heptaoxa-4,6,16,18,28,30-hexazaoctacyclo[37.3.1.13,7.19,13.115,19.121,25.127,31.133,37]nonatetraconta-1(42),3(49),4,6,9(48),10,12,15(47),16,18,21,23,25(46),27,29,31(45),33,35,37(44),39(43),40-henicosaene
SMILESCSc1nc2cc(n1)Oc1cccc(c1)Oc1cc(nc(-c3ccccc3)n1)Oc1cccc(c1)Oc1cccc(c1)Oc1cc(nc(-c3ccccc3)n1)Oc1cccc(c1)O2
InChIInChI=1S/C49H32N6O7S/c1-63-49-54-45-30-46(55-49)62-40-23-11-21-38(27-40)60-44-29-42(51-48(53-44)32-14-6-3-7-15-32)58-36-19-9-17-34(25-36)56-33-16-8-18-35(24-33)57-41-28-43(59-37-20-10-22-39(26-37)61-45)52-47(50-41)31-12-4-2-5-13-31/h2-30H,1H3
InChIKeyCENBMFPGZZBSEL-UHFFFAOYSA-N
MW848.90 g/mol
LogP12.97
Rot. Bonds3

About 17-methylsulfanyl-5,29-diphenyl-2,8,14,20,26,32,38-heptaoxa-4,6,16,18,28,30-hexazaoctacyclo[37.3.1.13,7.19,13.115,19.121,25.127,31.133,37]nonatetraconta-1(42),3(49),4,6,9(48),10,12,15(47),16,18,21,23,25(46),27,29,31(45),33,35,37(44),39(43),40-henicosaene

17-methylsulfanyl-5,29-diphenyl-2,8,14,20,26,32,38-heptaoxa-4,6,16,18,28,30-hexazaoctacyclo[37.3.1.13,7.19,13.115,19.121,25.127,31.133,37]nonatetraconta-1(42),3(49),4,6,9(48),10,12,15(47),16,18,21,23,25(46),27,29,31(45),33,35,37(44),39(43),40-henicosaene (PubChem CID 102264715) has the molecular formula C49H32N6O7S and a molecular weight of 848.90 g/mol. Its IUPAC name is 17-methylsulfanyl-5,29-diphenyl-2,8,14,20,26,32,38-heptaoxa-4,6,16,18,28,30-hexazaoctacyclo[37.3.1.13,7.19,13.115,19.121,25.127,31.133,37]nonatetraconta-1(42),3(49),4,6,9(48),10,12,15(47),16,18,21,23,25(46),27,29,31(45),33,35,37(44),39(43),40-henicosaene.

Molecular Properties

Compound Name17-methylsulfanyl-5,29-diphenyl-2,8,14,20,26,32,38-heptaoxa-4,6,16,18,28,30-hexazaoctacyclo[37.3.1.13,7.19,13.115,19.121,25.127,31.133,37]nonatetraconta-1(42),3(49),4,6,9(48),10,12,15(47),16,18,21,23,25(46),27,29,31(45),33,35,37(44),39(43),40-henicosaene
PubChem CID102264715
Molecular FormulaC49H32N6O7S
Molecular Weight848.90 g/mol
Exact Mass848.21
IUPAC Name17-methylsulfanyl-5,29-diphenyl-2,8,14,20,26,32,38-heptaoxa-4,6,16,18,28,30-hexazaoctacyclo[37.3.1.13,7.19,13.115,19.121,25.127,31.133,37]nonatetraconta-1(42),3(49),4,6,9(48),10,12,15(47),16,18,21,23,25(46),27,29,31(45),33,35,37(44),39(43),40-henicosaene
SMILESCSc1nc2cc(n1)Oc1cccc(c1)Oc1cc(nc(-c3ccccc3)n1)Oc1cccc(c1)Oc1cccc(c1)Oc1cc(nc(-c3ccccc3)n1)Oc1cccc(c1)O2
InChIInChI=1S/C49H32N6O7S/c1-63-49-54-45-30-46(55-49)62-40-23-11-21-38(27-40)60-44-29-42(51-48(53-44)32-14-6-3-7-15-32)58-36-19-9-17-34(25-36)56-33-16-8-18-35(24-33)57-41-28-43(59-37-20-10-22-39(26-37)61-45)52-47(50-41)31-12-4-2-5-13-31/h2-30H,1H3
InChIKeyCENBMFPGZZBSEL-UHFFFAOYSA-N
XLogP12.97
TPSA141.95 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds3
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500848.90
LogP ≤ 512.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze 17-methylsulfanyl-5,29-diphenyl-2,8,14,20,26,32,38-heptaoxa-4,6,16,18,28,30-hexazaoctacyclo[37.3.1.13,7.19,13.115,19.121,25.127,31.133,37]nonatetraconta-1(42),3(49),4,6,9(48),10,12,15(47),16,18,21,23,25(46),27,29,31(45),33,35,37(44),39(43),40-henicosaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-methylsulfanyl-5,29-diphenyl-2,8,14,20,26,32,38-heptaoxa-4,6,16,18,28,30-hexazaoctacyclo[37.3.1.13,7.19,13.115,19.121,25.127,31.133,37]nonatetraconta-1(42),3(49),4,6,9(48),10,12,15(47),16,18,21,23,25(46),27,29,31(45),33,35,37(44),39(43),40-henicosaene?
The IUPAC name of 17-methylsulfanyl-5,29-diphenyl-2,8,14,20,26,32,38-heptaoxa-4,6,16,18,28,30-hexazaoctacyclo[37.3.1.13,7.19,13.115,19.121,25.127,31.133,37]nonatetraconta-1(42),3(49),4,6,9(48),10,12,15(47),16,18,21,23,25(46),27,29,31(45),33,35,37(44),39(43),40-henicosaene (CID 102264715) is 17-methylsulfanyl-5,29-diphenyl-2,8,14,20,26,32,38-heptaoxa-4,6,16,18,28,30-hexazaoctacyclo[37.3.1.13,7.19,13.115,19.121,25.127,31.133,37]nonatetraconta-1(42),3(49),4,6,9(48),10,12,15(47),16,18,21,23,25(46),27,29,31(45),33,35,37(44),39(43),40-henicosaene.
What is the SMILES notation for 17-methylsulfanyl-5,29-diphenyl-2,8,14,20,26,32,38-heptaoxa-4,6,16,18,28,30-hexazaoctacyclo[37.3.1.13,7.19,13.115,19.121,25.127,31.133,37]nonatetraconta-1(42),3(49),4,6,9(48),10,12,15(47),16,18,21,23,25(46),27,29,31(45),33,35,37(44),39(43),40-henicosaene?
The canonical SMILES for 17-methylsulfanyl-5,29-diphenyl-2,8,14,20,26,32,38-heptaoxa-4,6,16,18,28,30-hexazaoctacyclo[37.3.1.13,7.19,13.115,19.121,25.127,31.133,37]nonatetraconta-1(42),3(49),4,6,9(48),10,12,15(47),16,18,21,23,25(46),27,29,31(45),33,35,37(44),39(43),40-henicosaene is CSc1nc2cc(n1)Oc1cccc(c1)Oc1cc(nc(-c3ccccc3)n1)Oc1cccc(c1)Oc1cccc(c1)Oc1cc(nc(-c3ccccc3)n1)Oc1cccc(c1)O2.
What is the InChIKey of 17-methylsulfanyl-5,29-diphenyl-2,8,14,20,26,32,38-heptaoxa-4,6,16,18,28,30-hexazaoctacyclo[37.3.1.13,7.19,13.115,19.121,25.127,31.133,37]nonatetraconta-1(42),3(49),4,6,9(48),10,12,15(47),16,18,21,23,25(46),27,29,31(45),33,35,37(44),39(43),40-henicosaene?
The InChIKey is CENBMFPGZZBSEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H32N6O7S/c1-63-49-54-45-30-46(55-49)62-40-23-11-21-38(27-40)60-44-29-42(51-48(53-44)32-14-6-3-7-15-32)58-36-19-9-17-34(25-36)56-33-16-8-18-35(24-33)57-41-28-43(59-37-20-10-22-39(26-37)61-45)52-47(50-41)31-12-4-2-5-13-31/h2-30H,1H3.
What are the key properties of 17-methylsulfanyl-5,29-diphenyl-2,8,14,20,26,32,38-heptaoxa-4,6,16,18,28,30-hexazaoctacyclo[37.3.1.13,7.19,13.115,19.121,25.127,31.133,37]nonatetraconta-1(42),3(49),4,6,9(48),10,12,15(47),16,18,21,23,25(46),27,29,31(45),33,35,37(44),39(43),40-henicosaene?
17-methylsulfanyl-5,29-diphenyl-2,8,14,20,26,32,38-heptaoxa-4,6,16,18,28,30-hexazaoctacyclo[37.3.1.13,7.19,13.115,19.121,25.127,31.133,37]nonatetraconta-1(42),3(49),4,6,9(48),10,12,15(47),16,18,21,23,25(46),27,29,31(45),33,35,37(44),39(43),40-henicosaene has a molecular weight of 848.90 g/mol, XLogP of 12.97, 3 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 17-methylsulfanyl-5,29-diphenyl-2,8,14,20,26,32,38-heptaoxa-4,6,16,18,28,30-hexazaoctacyclo[37.3.1.13,7.19,13.115,19.121,25.127,31.133,37]nonatetraconta-1(42),3(49),4,6,9(48),10,12,15(47),16,18,21,23,25(46),27,29,31(45),33,35,37(44),39(43),40-henicosaene is sourced from PubChem (CID 102264715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).