5,8,14,17,23,26-hexakis[(4-methoxyphenyl)sulfanyl]-2,11,20,28,29,30-hexazaheptacyclo[19.6.1.13,10.112,19.04,9.013,18.022,27]triaconta-1,3,5,7,9,11,13,15,17,19(29),21(28),22,24,26-tetradecaene

C66H50N6O6S6 — CID 102108354

IUPAC5,8,14,17,23,26-hexakis[(4-methoxyphenyl)sulfanyl]-2,11,20,28,29,30-hexazaheptacyclo[19.6.1.13,10.112,19.04,9.013,18.022,27]triaconta-1,3,5,7,9,11,13,15,17,19(29),21(28),22,24,26-tetradecaene
SMILESCOc1ccc(Sc2ccc(Sc3ccc(OC)cc3)c3c2-c2nc-3[nH]c3nc(nc4[nH]c(n2)c2c(Sc5ccc(OC)cc5)ccc(Sc5ccc(OC)cc5)c42)-c2c(Sc4ccc(OC)cc4)ccc(Sc4ccc(OC)cc4)c2-3)cc1
InChIInChI=1S/C66H50N6O6S6/c1-73-37-7-19-43(20-8-37)79-49-31-32-50(80-44-21-9-38(74-2)10-22-44)56-55(49)61-67-62(56)71-64-59-53(83-47-27-15-41(77-5)16-28-47)35-36-54(84-48-29-17-42(78-6)18-30-48)60(59)66(69-64)72-65-58-52(82-46-25-13-40(76-4)14-26-46)34-33-51(57(58)63(68-65)70-61)81-45-23-11-39(75-3)12-24-45/h7-36H,1-6H3,(H2,67,68,69,70,71,72)
InChIKeyAONQTHVTMQEMJE-UHFFFAOYSA-N
MW1215.56 g/mol
LogP18.17
Rot. Bonds18

About 5,8,14,17,23,26-hexakis[(4-methoxyphenyl)sulfanyl]-2,11,20,28,29,30-hexazaheptacyclo[19.6.1.13,10.112,19.04,9.013,18.022,27]triaconta-1,3,5,7,9,11,13,15,17,19(29),21(28),22,24,26-tetradecaene

5,8,14,17,23,26-hexakis[(4-methoxyphenyl)sulfanyl]-2,11,20,28,29,30-hexazaheptacyclo[19.6.1.13,10.112,19.04,9.013,18.022,27]triaconta-1,3,5,7,9,11,13,15,17,19(29),21(28),22,24,26-tetradecaene (PubChem CID 102108354) has the molecular formula C66H50N6O6S6 and a molecular weight of 1215.56 g/mol. Its IUPAC name is 5,8,14,17,23,26-hexakis[(4-methoxyphenyl)sulfanyl]-2,11,20,28,29,30-hexazaheptacyclo[19.6.1.13,10.112,19.04,9.013,18.022,27]triaconta-1,3,5,7,9,11,13,15,17,19(29),21(28),22,24,26-tetradecaene.

Molecular Properties

Compound Name5,8,14,17,23,26-hexakis[(4-methoxyphenyl)sulfanyl]-2,11,20,28,29,30-hexazaheptacyclo[19.6.1.13,10.112,19.04,9.013,18.022,27]triaconta-1,3,5,7,9,11,13,15,17,19(29),21(28),22,24,26-tetradecaene
PubChem CID102108354
Molecular FormulaC66H50N6O6S6
Molecular Weight1215.56 g/mol
Exact Mass1214.21
IUPAC Name5,8,14,17,23,26-hexakis[(4-methoxyphenyl)sulfanyl]-2,11,20,28,29,30-hexazaheptacyclo[19.6.1.13,10.112,19.04,9.013,18.022,27]triaconta-1,3,5,7,9,11,13,15,17,19(29),21(28),22,24,26-tetradecaene
SMILESCOc1ccc(Sc2ccc(Sc3ccc(OC)cc3)c3c2-c2nc-3[nH]c3nc(nc4[nH]c(n2)c2c(Sc5ccc(OC)cc5)ccc(Sc5ccc(OC)cc5)c42)-c2c(Sc4ccc(OC)cc4)ccc(Sc4ccc(OC)cc4)c2-3)cc1
InChIInChI=1S/C66H50N6O6S6/c1-73-37-7-19-43(20-8-37)79-49-31-32-50(80-44-21-9-38(74-2)10-22-44)56-55(49)61-67-62(56)71-64-59-53(83-47-27-15-41(77-5)16-28-47)35-36-54(84-48-29-17-42(78-6)18-30-48)60(59)66(69-64)72-65-58-52(82-46-25-13-40(76-4)14-26-46)34-33-51(57(58)63(68-65)70-61)81-45-23-11-39(75-3)12-24-45/h7-36H,1-6H3,(H2,67,68,69,70,71,72)
InChIKeyAONQTHVTMQEMJE-UHFFFAOYSA-N
XLogP18.17
TPSA138.52 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001215.56
LogP ≤ 518.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Analyze 5,8,14,17,23,26-hexakis[(4-methoxyphenyl)sulfanyl]-2,11,20,28,29,30-hexazaheptacyclo[19.6.1.13,10.112,19.04,9.013,18.022,27]triaconta-1,3,5,7,9,11,13,15,17,19(29),21(28),22,24,26-tetradecaene with MolForge

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Related Compounds

Copper 5,8,14,17,23,26,32,35-octakis[(4-methoxyphenyl)sulfanyl]-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[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 58794677
CID 135065233
CID 135065233
Cobalt(2+);5,8,14,17,23,26,32,35-octakis[(4-methoxyphenyl)sulfanyl]-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[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 176424728
Nickel(2+);5,8,14,17,23,26,32,35-octakis[(4-methoxyphenyl)sulfanyl]-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[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 176424729
ZINC 5,8,14,17,23,26,32,35-octakis[(4-methoxyphenyl)sulfanyl]-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[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 176424730
3,6,12,15,21,24,30,33-Octakis[(4-methoxyphenyl)sulfanyl]-9,18,27,36,37,39,40,41-octaza-38lambda2-plumbadecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1(36),2,4,6,8,10(41),11,13,15,17,19,21,23,25,27,29,31,33,35(40)-nonadecaene
CID 176424731
5,8,14,17,23,26,32,35-Octakis[(4-methoxyphenyl)sulfanyl]-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 58794678
N-[butyl-tris(4-ethoxyanilino)-(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-nonadecaen-5-yl)-lambda6-sulfanyl]-4-ethoxyaniline
CID 141566799
4-butoxy-N-[tris(4-butoxyanilino)-(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-nonadecaen-5-yl)-phenyl-lambda6-sulfanyl]aniline
CID 141566800
4-methoxy-N-[tris(4-methoxyanilino)-(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-nonadecaen-5-yl)-phenyl-lambda6-sulfanyl]aniline
CID 141566805
4-ethoxy-N-[tris(4-ethoxyanilino)-(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-nonadecaen-5-yl)-phenyl-lambda6-sulfanyl]aniline
CID 141566809
Copper;methanesulfonic acid;5,8,14,17,23,26,32,35-octakis[(4-methoxyphenyl)sulfanyl]-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[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;tetrakis(trioxidanylsulfanylmethane)
CID 161134912

Frequently Asked Questions

What is the IUPAC name of 5,8,14,17,23,26-hexakis[(4-methoxyphenyl)sulfanyl]-2,11,20,28,29,30-hexazaheptacyclo[19.6.1.13,10.112,19.04,9.013,18.022,27]triaconta-1,3,5,7,9,11,13,15,17,19(29),21(28),22,24,26-tetradecaene?
The IUPAC name of 5,8,14,17,23,26-hexakis[(4-methoxyphenyl)sulfanyl]-2,11,20,28,29,30-hexazaheptacyclo[19.6.1.13,10.112,19.04,9.013,18.022,27]triaconta-1,3,5,7,9,11,13,15,17,19(29),21(28),22,24,26-tetradecaene (CID 102108354) is 5,8,14,17,23,26-hexakis[(4-methoxyphenyl)sulfanyl]-2,11,20,28,29,30-hexazaheptacyclo[19.6.1.13,10.112,19.04,9.013,18.022,27]triaconta-1,3,5,7,9,11,13,15,17,19(29),21(28),22,24,26-tetradecaene.
What is the SMILES notation for 5,8,14,17,23,26-hexakis[(4-methoxyphenyl)sulfanyl]-2,11,20,28,29,30-hexazaheptacyclo[19.6.1.13,10.112,19.04,9.013,18.022,27]triaconta-1,3,5,7,9,11,13,15,17,19(29),21(28),22,24,26-tetradecaene?
The canonical SMILES for 5,8,14,17,23,26-hexakis[(4-methoxyphenyl)sulfanyl]-2,11,20,28,29,30-hexazaheptacyclo[19.6.1.13,10.112,19.04,9.013,18.022,27]triaconta-1,3,5,7,9,11,13,15,17,19(29),21(28),22,24,26-tetradecaene is COc1ccc(Sc2ccc(Sc3ccc(OC)cc3)c3c2-c2nc-3[nH]c3nc(nc4[nH]c(n2)c2c(Sc5ccc(OC)cc5)ccc(Sc5ccc(OC)cc5)c42)-c2c(Sc4ccc(OC)cc4)ccc(Sc4ccc(OC)cc4)c2-3)cc1.
What is the InChIKey of 5,8,14,17,23,26-hexakis[(4-methoxyphenyl)sulfanyl]-2,11,20,28,29,30-hexazaheptacyclo[19.6.1.13,10.112,19.04,9.013,18.022,27]triaconta-1,3,5,7,9,11,13,15,17,19(29),21(28),22,24,26-tetradecaene?
The InChIKey is AONQTHVTMQEMJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H50N6O6S6/c1-73-37-7-19-43(20-8-37)79-49-31-32-50(80-44-21-9-38(74-2)10-22-44)56-55(49)61-67-62(56)71-64-59-53(83-47-27-15-41(77-5)16-28-47)35-36-54(84-48-29-17-42(78-6)18-30-48)60(59)66(69-64)72-65-58-52(82-46-25-13-40(76-4)14-26-46)34-33-51(57(58)63(68-65)70-61)81-45-23-11-39(75-3)12-24-45/h7-36H,1-6H3,(H2,67,68,69,70,71,72).
What are the key properties of 5,8,14,17,23,26-hexakis[(4-methoxyphenyl)sulfanyl]-2,11,20,28,29,30-hexazaheptacyclo[19.6.1.13,10.112,19.04,9.013,18.022,27]triaconta-1,3,5,7,9,11,13,15,17,19(29),21(28),22,24,26-tetradecaene?
5,8,14,17,23,26-hexakis[(4-methoxyphenyl)sulfanyl]-2,11,20,28,29,30-hexazaheptacyclo[19.6.1.13,10.112,19.04,9.013,18.022,27]triaconta-1,3,5,7,9,11,13,15,17,19(29),21(28),22,24,26-tetradecaene has a molecular weight of 1215.56 g/mol, XLogP of 18.17, 18 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8,14,17,23,26-hexakis[(4-methoxyphenyl)sulfanyl]-2,11,20,28,29,30-hexazaheptacyclo[19.6.1.13,10.112,19.04,9.013,18.022,27]triaconta-1,3,5,7,9,11,13,15,17,19(29),21(28),22,24,26-tetradecaene is sourced from PubChem (CID 102108354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).