5,6,7,8,14,15,16,17,23,24,25,26,32,33,34,35-hexadecakis(phenylsulfanyl)-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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene

C128H82N8S16 — CID 87867347

IUPAC5,6,7,8,14,15,16,17,23,24,25,26,32,33,34,35-hexadecakis(phenylsulfanyl)-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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene
SMILESc1ccc(Sc2c(Sc3ccccc3)c(Sc3ccccc3)c3c(c2Sc2ccccc2)-c2nc-3nc3[nH]c(nc4nc(nc5[nH]c(n2)c2c(Sc6ccccc6)c(Sc6ccccc6)c(Sc6ccccc6)c(Sc6ccccc6)c52)-c2c(Sc5ccccc5)c(Sc5ccccc5)c(Sc5ccccc5)c(Sc5ccccc5)c2-4)c2c(Sc4ccccc4)c(Sc4ccccc4)c(Sc4ccccc4)c(Sc4ccccc4)c32)cc1
InChIInChI=1S/C128H82N8S16/c1-17-49-81(50-18-1)137-105-97-98(106(138-82-51-19-2-20-52-82)114(146-90-67-35-10-36-68-90)113(105)145-89-65-33-9-34-66-89)122-129-121(97)133-123-99-100(108(140-84-55-23-4-24-56-84)116(148-92-71-39-12-40-72-92)115(147-91-69-37-11-38-70-91)107(99)139-83-53-21-3-22-54-83)125(130-123)135-127-103-104(112(144-88-63-31-8-32-64-88)120(152-96-79-47-16-48-80-96)119(151-95-77-45-15-46-78-95)111(103)143-87-61-29-7-30-62-87)128(132-127)136-126-102-101(124(131-126)134-122)109(141-85-57-25-5-26-58-85)117(149-93-73-41-13-42-74-93)118(150-94-75-43-14-44-76-94)110(102)142-86-59-27-6-28-60-86/h1-80H,(H2,129,130,131,132,133,134,135,136)
InChIKeyJLFRXFDLSOUMLL-UHFFFAOYSA-N
MW2245.19 g/mol
LogP41.29
Rot. Bonds32

About 5,6,7,8,14,15,16,17,23,24,25,26,32,33,34,35-hexadecakis(phenylsulfanyl)-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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene

5,6,7,8,14,15,16,17,23,24,25,26,32,33,34,35-hexadecakis(phenylsulfanyl)-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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene (PubChem CID 87867347) has the molecular formula C128H82N8S16 and a molecular weight of 2245.19 g/mol. Its IUPAC name is 5,6,7,8,14,15,16,17,23,24,25,26,32,33,34,35-hexadecakis(phenylsulfanyl)-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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene.

Molecular Properties

Compound Name5,6,7,8,14,15,16,17,23,24,25,26,32,33,34,35-hexadecakis(phenylsulfanyl)-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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene
PubChem CID87867347
Molecular FormulaC128H82N8S16
Molecular Weight2245.19 g/mol
Exact Mass2242.22
IUPAC Name5,6,7,8,14,15,16,17,23,24,25,26,32,33,34,35-hexadecakis(phenylsulfanyl)-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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene
SMILESc1ccc(Sc2c(Sc3ccccc3)c(Sc3ccccc3)c3c(c2Sc2ccccc2)-c2nc-3nc3[nH]c(nc4nc(nc5[nH]c(n2)c2c(Sc6ccccc6)c(Sc6ccccc6)c(Sc6ccccc6)c(Sc6ccccc6)c52)-c2c(Sc5ccccc5)c(Sc5ccccc5)c(Sc5ccccc5)c(Sc5ccccc5)c2-4)c2c(Sc4ccccc4)c(Sc4ccccc4)c(Sc4ccccc4)c(Sc4ccccc4)c32)cc1
InChIInChI=1S/C128H82N8S16/c1-17-49-81(50-18-1)137-105-97-98(106(138-82-51-19-2-20-52-82)114(146-90-67-35-10-36-68-90)113(105)145-89-65-33-9-34-66-89)122-129-121(97)133-123-99-100(108(140-84-55-23-4-24-56-84)116(148-92-71-39-12-40-72-92)115(147-91-69-37-11-38-70-91)107(99)139-83-53-21-3-22-54-83)125(130-123)135-127-103-104(112(144-88-63-31-8-32-64-88)120(152-96-79-47-16-48-80-96)119(151-95-77-45-15-46-78-95)111(103)143-87-61-29-7-30-62-87)128(132-127)136-126-102-101(124(131-126)134-122)109(141-85-57-25-5-26-58-85)117(149-93-73-41-13-42-74-93)118(150-94-75-43-14-44-76-94)110(102)142-86-59-27-6-28-60-86/h1-80H,(H2,129,130,131,132,133,134,135,136)
InChIKeyJLFRXFDLSOUMLL-UHFFFAOYSA-N
XLogP41.29
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors22
Rotatable Bonds32
Heavy Atoms152
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002245.19
LogP ≤ 541.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1022

Analyze 5,6,7,8,14,15,16,17,23,24,25,26,32,33,34,35-hexadecakis(phenylsulfanyl)-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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,6,7,8,14,15,16,17,23,24,25,26,32,33,34,35-hexadecakis(phenylsulfanyl)-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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene?
The IUPAC name of 5,6,7,8,14,15,16,17,23,24,25,26,32,33,34,35-hexadecakis(phenylsulfanyl)-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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene (CID 87867347) is 5,6,7,8,14,15,16,17,23,24,25,26,32,33,34,35-hexadecakis(phenylsulfanyl)-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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene.
What is the SMILES notation for 5,6,7,8,14,15,16,17,23,24,25,26,32,33,34,35-hexadecakis(phenylsulfanyl)-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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene?
The canonical SMILES for 5,6,7,8,14,15,16,17,23,24,25,26,32,33,34,35-hexadecakis(phenylsulfanyl)-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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene is c1ccc(Sc2c(Sc3ccccc3)c(Sc3ccccc3)c3c(c2Sc2ccccc2)-c2nc-3nc3[nH]c(nc4nc(nc5[nH]c(n2)c2c(Sc6ccccc6)c(Sc6ccccc6)c(Sc6ccccc6)c(Sc6ccccc6)c52)-c2c(Sc5ccccc5)c(Sc5ccccc5)c(Sc5ccccc5)c(Sc5ccccc5)c2-4)c2c(Sc4ccccc4)c(Sc4ccccc4)c(Sc4ccccc4)c(Sc4ccccc4)c32)cc1.
What is the InChIKey of 5,6,7,8,14,15,16,17,23,24,25,26,32,33,34,35-hexadecakis(phenylsulfanyl)-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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene?
The InChIKey is JLFRXFDLSOUMLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C128H82N8S16/c1-17-49-81(50-18-1)137-105-97-98(106(138-82-51-19-2-20-52-82)114(146-90-67-35-10-36-68-90)113(105)145-89-65-33-9-34-66-89)122-129-121(97)133-123-99-100(108(140-84-55-23-4-24-56-84)116(148-92-71-39-12-40-72-92)115(147-91-69-37-11-38-70-91)107(99)139-83-53-21-3-22-54-83)125(130-123)135-127-103-104(112(144-88-63-31-8-32-64-88)120(152-96-79-47-16-48-80-96)119(151-95-77-45-15-46-78-95)111(103)143-87-61-29-7-30-62-87)128(132-127)136-126-102-101(124(131-126)134-122)109(141-85-57-25-5-26-58-85)117(149-93-73-41-13-42-74-93)118(150-94-75-43-14-44-76-94)110(102)142-86-59-27-6-28-60-86/h1-80H,(H2,129,130,131,132,133,134,135,136).
What are the key properties of 5,6,7,8,14,15,16,17,23,24,25,26,32,33,34,35-hexadecakis(phenylsulfanyl)-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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene?
5,6,7,8,14,15,16,17,23,24,25,26,32,33,34,35-hexadecakis(phenylsulfanyl)-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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene has a molecular weight of 2245.19 g/mol, XLogP of 41.29, 32 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,7,8,14,15,16,17,23,24,25,26,32,33,34,35-hexadecakis(phenylsulfanyl)-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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene is sourced from PubChem (CID 87867347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).