21,25,29,33-tetrakis(2-phenylethyl)-2,3,7,8,12,13,17,18-octathianonacyclo[17.15.1.120,34.04,32.06,30.09,28.011,26.014,24.016,22]hexatriaconta-1(35),4,6(30),9,11(26),14(24),15,19,22,27,31,34(36)-dodecaene

C60H48S8 — CID 132992541

IUPAC21,25,29,33-tetrakis(2-phenylethyl)-2,3,7,8,12,13,17,18-octathianonacyclo[17.15.1.120,34.04,32.06,30.09,28.011,26.014,24.016,22]hexatriaconta-1(35),4,6(30),9,11(26),14(24),15,19,22,27,31,34(36)-dodecaene
SMILESc1ccc(CCC2c3cc4c5cc3SSc3cc6c(cc32)C(CCc2ccccc2)c2cc3c(cc2SS6)SSc2cc(c(cc2C3CCc2ccccc2)C4CCc2ccccc2)SS5)cc1
InChIInChI=1S/C60H48S8/c1-5-13-37(14-6-1)21-25-41-45-29-47-42(26-22-38-15-7-2-8-16-38)49-31-51-44(28-24-40-19-11-4-12-20-40)52-32-50-43(27-23-39-17-9-3-10-18-39)48-30-46(41)54-34-56(48)64-66-58(50)36-60(52)68-67-59(51)35-57(49)65-63-55(47)33-53(45)61-62-54/h1-20,29-36,41-44H,21-28H2
InChIKeyGPQRURJRHKHUOH-UHFFFAOYSA-N
MW1025.58 g/mol
LogP19.51
Rot. Bonds12

About 21,25,29,33-tetrakis(2-phenylethyl)-2,3,7,8,12,13,17,18-octathianonacyclo[17.15.1.120,34.04,32.06,30.09,28.011,26.014,24.016,22]hexatriaconta-1(35),4,6(30),9,11(26),14(24),15,19,22,27,31,34(36)-dodecaene

21,25,29,33-tetrakis(2-phenylethyl)-2,3,7,8,12,13,17,18-octathianonacyclo[17.15.1.120,34.04,32.06,30.09,28.011,26.014,24.016,22]hexatriaconta-1(35),4,6(30),9,11(26),14(24),15,19,22,27,31,34(36)-dodecaene (PubChem CID 132992541) has the molecular formula C60H48S8 and a molecular weight of 1025.58 g/mol. Its IUPAC name is 21,25,29,33-tetrakis(2-phenylethyl)-2,3,7,8,12,13,17,18-octathianonacyclo[17.15.1.120,34.04,32.06,30.09,28.011,26.014,24.016,22]hexatriaconta-1(35),4,6(30),9,11(26),14(24),15,19,22,27,31,34(36)-dodecaene.

Molecular Properties

Compound Name21,25,29,33-tetrakis(2-phenylethyl)-2,3,7,8,12,13,17,18-octathianonacyclo[17.15.1.120,34.04,32.06,30.09,28.011,26.014,24.016,22]hexatriaconta-1(35),4,6(30),9,11(26),14(24),15,19,22,27,31,34(36)-dodecaene
PubChem CID132992541
Molecular FormulaC60H48S8
Molecular Weight1025.58 g/mol
Exact Mass1024.15
IUPAC Name21,25,29,33-tetrakis(2-phenylethyl)-2,3,7,8,12,13,17,18-octathianonacyclo[17.15.1.120,34.04,32.06,30.09,28.011,26.014,24.016,22]hexatriaconta-1(35),4,6(30),9,11(26),14(24),15,19,22,27,31,34(36)-dodecaene
SMILESc1ccc(CCC2c3cc4c5cc3SSc3cc6c(cc32)C(CCc2ccccc2)c2cc3c(cc2SS6)SSc2cc(c(cc2C3CCc2ccccc2)C4CCc2ccccc2)SS5)cc1
InChIInChI=1S/C60H48S8/c1-5-13-37(14-6-1)21-25-41-45-29-47-42(26-22-38-15-7-2-8-16-38)49-31-51-44(28-24-40-19-11-4-12-20-40)52-32-50-43(27-23-39-17-9-3-10-18-39)48-30-46(41)54-34-56(48)64-66-58(50)36-60(52)68-67-59(51)35-57(49)65-63-55(47)33-53(45)61-62-54/h1-20,29-36,41-44H,21-28H2
InChIKeyGPQRURJRHKHUOH-UHFFFAOYSA-N
XLogP19.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001025.58
LogP ≤ 519.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}

Analyze 21,25,29,33-tetrakis(2-phenylethyl)-2,3,7,8,12,13,17,18-octathianonacyclo[17.15.1.120,34.04,32.06,30.09,28.011,26.014,24.016,22]hexatriaconta-1(35),4,6(30),9,11(26),14(24),15,19,22,27,31,34(36)-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 21,25,29,33-tetrakis(2-phenylethyl)-2,3,7,8,12,13,17,18-octathianonacyclo[17.15.1.120,34.04,32.06,30.09,28.011,26.014,24.016,22]hexatriaconta-1(35),4,6(30),9,11(26),14(24),15,19,22,27,31,34(36)-dodecaene?
The IUPAC name of 21,25,29,33-tetrakis(2-phenylethyl)-2,3,7,8,12,13,17,18-octathianonacyclo[17.15.1.120,34.04,32.06,30.09,28.011,26.014,24.016,22]hexatriaconta-1(35),4,6(30),9,11(26),14(24),15,19,22,27,31,34(36)-dodecaene (CID 132992541) is 21,25,29,33-tetrakis(2-phenylethyl)-2,3,7,8,12,13,17,18-octathianonacyclo[17.15.1.120,34.04,32.06,30.09,28.011,26.014,24.016,22]hexatriaconta-1(35),4,6(30),9,11(26),14(24),15,19,22,27,31,34(36)-dodecaene.
What is the SMILES notation for 21,25,29,33-tetrakis(2-phenylethyl)-2,3,7,8,12,13,17,18-octathianonacyclo[17.15.1.120,34.04,32.06,30.09,28.011,26.014,24.016,22]hexatriaconta-1(35),4,6(30),9,11(26),14(24),15,19,22,27,31,34(36)-dodecaene?
The canonical SMILES for 21,25,29,33-tetrakis(2-phenylethyl)-2,3,7,8,12,13,17,18-octathianonacyclo[17.15.1.120,34.04,32.06,30.09,28.011,26.014,24.016,22]hexatriaconta-1(35),4,6(30),9,11(26),14(24),15,19,22,27,31,34(36)-dodecaene is c1ccc(CCC2c3cc4c5cc3SSc3cc6c(cc32)C(CCc2ccccc2)c2cc3c(cc2SS6)SSc2cc(c(cc2C3CCc2ccccc2)C4CCc2ccccc2)SS5)cc1.
What is the InChIKey of 21,25,29,33-tetrakis(2-phenylethyl)-2,3,7,8,12,13,17,18-octathianonacyclo[17.15.1.120,34.04,32.06,30.09,28.011,26.014,24.016,22]hexatriaconta-1(35),4,6(30),9,11(26),14(24),15,19,22,27,31,34(36)-dodecaene?
The InChIKey is GPQRURJRHKHUOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H48S8/c1-5-13-37(14-6-1)21-25-41-45-29-47-42(26-22-38-15-7-2-8-16-38)49-31-51-44(28-24-40-19-11-4-12-20-40)52-32-50-43(27-23-39-17-9-3-10-18-39)48-30-46(41)54-34-56(48)64-66-58(50)36-60(52)68-67-59(51)35-57(49)65-63-55(47)33-53(45)61-62-54/h1-20,29-36,41-44H,21-28H2.
What are the key properties of 21,25,29,33-tetrakis(2-phenylethyl)-2,3,7,8,12,13,17,18-octathianonacyclo[17.15.1.120,34.04,32.06,30.09,28.011,26.014,24.016,22]hexatriaconta-1(35),4,6(30),9,11(26),14(24),15,19,22,27,31,34(36)-dodecaene?
21,25,29,33-tetrakis(2-phenylethyl)-2,3,7,8,12,13,17,18-octathianonacyclo[17.15.1.120,34.04,32.06,30.09,28.011,26.014,24.016,22]hexatriaconta-1(35),4,6(30),9,11(26),14(24),15,19,22,27,31,34(36)-dodecaene has a molecular weight of 1025.58 g/mol, XLogP of 19.51, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 21,25,29,33-tetrakis(2-phenylethyl)-2,3,7,8,12,13,17,18-octathianonacyclo[17.15.1.120,34.04,32.06,30.09,28.011,26.014,24.016,22]hexatriaconta-1(35),4,6(30),9,11(26),14(24),15,19,22,27,31,34(36)-dodecaene is sourced from PubChem (CID 132992541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).