(11,12,21,22,31,32-hexaoctyl-9,14,19,24,29,34-hexathiaundecacyclo[21.17.0.02,20.03,18.04,15.05,13.06,10.025,40.028,39.030,38.033,37]tetraconta-1(23),2(20),3(18),4(15),5,7,10,12,16,21,25(40),26,28(39),30,32,35,37-heptadecaen-8-yl)methoxy-tri(propan-2-yl)silane

C92H132OS6Si — CID 101405215

IUPAC(11,12,21,22,31,32-hexaoctyl-9,14,19,24,29,34-hexathiaundecacyclo[21.17.0.02,20.03,18.04,15.05,13.06,10.025,40.028,39.030,38.033,37]tetraconta-1(23),2(20),3(18),4(15),5,7,10,12,16,21,25(40),26,28(39),30,32,35,37-heptadecaen-8-yl)methoxy-tri(propan-2-yl)silane
SMILESCCCCCCCCc1c(CCCCCCCC)c2sc3ccc4sc5c(CCCCCCCC)c(CCCCCCCC)c6sc7ccc8sc9c(CCCCCCCC)c(CCCCCCCC)c%10sc(CO[Si](C(C)C)(C(C)C)C(C)C)cc%10c9c8c7c6c5c4c3c2c2ccsc12
InChIInChI=1S/C92H132OS6Si/c1-13-19-25-31-37-43-49-67-69(51-45-39-33-27-21-15-3)89-79(73-59-60-94-87(67)73)81-75(96-89)55-57-77-83(81)85-86-84-78(99-92(86)72(54-48-42-36-30-24-18-6)71(91(85)98-77)53-47-41-35-29-23-17-5)58-56-76-82(84)80-74-61-66(62-93-100(63(7)8,64(9)10)65(11)12)95-88(74)68(50-44-38-32-26-20-14-2)70(90(80)97-76)52-46-40-34-28-22-16-4/h55-61,63-65H,13-54,62H2,1-12H3
InChIKeyKSNRRFBJFXMCBR-UHFFFAOYSA-N
MW1474.55 g/mol
LogP34.70
Rot. Bonds48

About (11,12,21,22,31,32-hexaoctyl-9,14,19,24,29,34-hexathiaundecacyclo[21.17.0.02,20.03,18.04,15.05,13.06,10.025,40.028,39.030,38.033,37]tetraconta-1(23),2(20),3(18),4(15),5,7,10,12,16,21,25(40),26,28(39),30,32,35,37-heptadecaen-8-yl)methoxy-tri(propan-2-yl)silane

(11,12,21,22,31,32-hexaoctyl-9,14,19,24,29,34-hexathiaundecacyclo[21.17.0.02,20.03,18.04,15.05,13.06,10.025,40.028,39.030,38.033,37]tetraconta-1(23),2(20),3(18),4(15),5,7,10,12,16,21,25(40),26,28(39),30,32,35,37-heptadecaen-8-yl)methoxy-tri(propan-2-yl)silane (PubChem CID 101405215) has the molecular formula C92H132OS6Si and a molecular weight of 1474.55 g/mol. Its IUPAC name is (11,12,21,22,31,32-hexaoctyl-9,14,19,24,29,34-hexathiaundecacyclo[21.17.0.02,20.03,18.04,15.05,13.06,10.025,40.028,39.030,38.033,37]tetraconta-1(23),2(20),3(18),4(15),5,7,10,12,16,21,25(40),26,28(39),30,32,35,37-heptadecaen-8-yl)methoxy-tri(propan-2-yl)silane.

Molecular Properties

Compound Name(11,12,21,22,31,32-hexaoctyl-9,14,19,24,29,34-hexathiaundecacyclo[21.17.0.02,20.03,18.04,15.05,13.06,10.025,40.028,39.030,38.033,37]tetraconta-1(23),2(20),3(18),4(15),5,7,10,12,16,21,25(40),26,28(39),30,32,35,37-heptadecaen-8-yl)methoxy-tri(propan-2-yl)silane
PubChem CID101405215
Molecular FormulaC92H132OS6Si
Molecular Weight1474.55 g/mol
Exact Mass1472.84
IUPAC Name(11,12,21,22,31,32-hexaoctyl-9,14,19,24,29,34-hexathiaundecacyclo[21.17.0.02,20.03,18.04,15.05,13.06,10.025,40.028,39.030,38.033,37]tetraconta-1(23),2(20),3(18),4(15),5,7,10,12,16,21,25(40),26,28(39),30,32,35,37-heptadecaen-8-yl)methoxy-tri(propan-2-yl)silane
SMILESCCCCCCCCc1c(CCCCCCCC)c2sc3ccc4sc5c(CCCCCCCC)c(CCCCCCCC)c6sc7ccc8sc9c(CCCCCCCC)c(CCCCCCCC)c%10sc(CO[Si](C(C)C)(C(C)C)C(C)C)cc%10c9c8c7c6c5c4c3c2c2ccsc12
InChIInChI=1S/C92H132OS6Si/c1-13-19-25-31-37-43-49-67-69(51-45-39-33-27-21-15-3)89-79(73-59-60-94-87(67)73)81-75(96-89)55-57-77-83(81)85-86-84-78(99-92(86)72(54-48-42-36-30-24-18-6)71(91(85)98-77)53-47-41-35-29-23-17-5)58-56-76-82(84)80-74-61-66(62-93-100(63(7)8,64(9)10)65(11)12)95-88(74)68(50-44-38-32-26-20-14-2)70(90(80)97-76)52-46-40-34-28-22-16-4/h55-61,63-65H,13-54,62H2,1-12H3
InChIKeyKSNRRFBJFXMCBR-UHFFFAOYSA-N
XLogP34.70
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds48
Heavy Atoms100
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001474.55
LogP ≤ 534.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (11,12,21,22,31,32-hexaoctyl-9,14,19,24,29,34-hexathiaundecacyclo[21.17.0.02,20.03,18.04,15.05,13.06,10.025,40.028,39.030,38.033,37]tetraconta-1(23),2(20),3(18),4(15),5,7,10,12,16,21,25(40),26,28(39),30,32,35,37-heptadecaen-8-yl)methoxy-tri(propan-2-yl)silane with MolForge

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Related Compounds

2,11-dioctyl-5,9,13,17-tetrathiapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1(12),2,4(8),6,10,14(18),15-heptaene
CID 140749735
2-[(E)-2-(4,5-dioctylthieno[3,2-e][1]benzothiol-2-yl)ethenyl]-4,5-dioctylthieno[3,2-e][1]benzothiole
CID 102257987
(14,15-dipropyl-20-trimethylsilyl-7,12,17,22-tetrathiaheptacyclo[14.10.0.02,13.03,11.04,8.018,26.021,25]hexacosa-1(16),2(13),3(11),4(8),5,9,14,18(26),19,21(25),23-undecaen-9-yl)-trimethylsilane
CID 132513136
4,9-bis(2-hexyldecyl)-3,10,16,19-tetrathiahexacyclo[10.10.0.02,6.07,11.013,17.018,22]docosa-1(22),2(6),4,7(11),8,12,14,17,20-nonaene
CID 58098946
4-heptoxy-8-octylthieno[2,3-f][1]benzothiole
CID 142722319
4-decyl-5,7,12,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),3,9(13),10-pentaene
CID 130351854
7-nonyl-6,18-dithiahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene
CID 58410769
10,11-didecoxy-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1,4(8),5,9,11,13(17),15-heptaene
CID 122213957
5-bromo-6-hexylthieno[3,2-b]thiophene
CID 122397779
5,22-dibromo-13,14-diheptyl-7,9,11,16,18,20-hexathiaheptacyclo[13.9.0.02,12.03,10.04,8.017,24.019,23]tetracosa-1(15),2(12),3(10),4(8),5,13,17(24),19(23),21-nonaene
CID 102215344
5,10-didecyl-[1]benzothiolo[7,6-g][1]benzothiole
CID 102109228
5,10-didecyl-[1]benzothiolo[5,4-e][1]benzothiole
CID 102109231

Frequently Asked Questions

What is the IUPAC name of (11,12,21,22,31,32-hexaoctyl-9,14,19,24,29,34-hexathiaundecacyclo[21.17.0.02,20.03,18.04,15.05,13.06,10.025,40.028,39.030,38.033,37]tetraconta-1(23),2(20),3(18),4(15),5,7,10,12,16,21,25(40),26,28(39),30,32,35,37-heptadecaen-8-yl)methoxy-tri(propan-2-yl)silane?
The IUPAC name of (11,12,21,22,31,32-hexaoctyl-9,14,19,24,29,34-hexathiaundecacyclo[21.17.0.02,20.03,18.04,15.05,13.06,10.025,40.028,39.030,38.033,37]tetraconta-1(23),2(20),3(18),4(15),5,7,10,12,16,21,25(40),26,28(39),30,32,35,37-heptadecaen-8-yl)methoxy-tri(propan-2-yl)silane (CID 101405215) is (11,12,21,22,31,32-hexaoctyl-9,14,19,24,29,34-hexathiaundecacyclo[21.17.0.02,20.03,18.04,15.05,13.06,10.025,40.028,39.030,38.033,37]tetraconta-1(23),2(20),3(18),4(15),5,7,10,12,16,21,25(40),26,28(39),30,32,35,37-heptadecaen-8-yl)methoxy-tri(propan-2-yl)silane.
What is the SMILES notation for (11,12,21,22,31,32-hexaoctyl-9,14,19,24,29,34-hexathiaundecacyclo[21.17.0.02,20.03,18.04,15.05,13.06,10.025,40.028,39.030,38.033,37]tetraconta-1(23),2(20),3(18),4(15),5,7,10,12,16,21,25(40),26,28(39),30,32,35,37-heptadecaen-8-yl)methoxy-tri(propan-2-yl)silane?
The canonical SMILES for (11,12,21,22,31,32-hexaoctyl-9,14,19,24,29,34-hexathiaundecacyclo[21.17.0.02,20.03,18.04,15.05,13.06,10.025,40.028,39.030,38.033,37]tetraconta-1(23),2(20),3(18),4(15),5,7,10,12,16,21,25(40),26,28(39),30,32,35,37-heptadecaen-8-yl)methoxy-tri(propan-2-yl)silane is CCCCCCCCc1c(CCCCCCCC)c2sc3ccc4sc5c(CCCCCCCC)c(CCCCCCCC)c6sc7ccc8sc9c(CCCCCCCC)c(CCCCCCCC)c%10sc(CO[Si](C(C)C)(C(C)C)C(C)C)cc%10c9c8c7c6c5c4c3c2c2ccsc12.
What is the InChIKey of (11,12,21,22,31,32-hexaoctyl-9,14,19,24,29,34-hexathiaundecacyclo[21.17.0.02,20.03,18.04,15.05,13.06,10.025,40.028,39.030,38.033,37]tetraconta-1(23),2(20),3(18),4(15),5,7,10,12,16,21,25(40),26,28(39),30,32,35,37-heptadecaen-8-yl)methoxy-tri(propan-2-yl)silane?
The InChIKey is KSNRRFBJFXMCBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C92H132OS6Si/c1-13-19-25-31-37-43-49-67-69(51-45-39-33-27-21-15-3)89-79(73-59-60-94-87(67)73)81-75(96-89)55-57-77-83(81)85-86-84-78(99-92(86)72(54-48-42-36-30-24-18-6)71(91(85)98-77)53-47-41-35-29-23-17-5)58-56-76-82(84)80-74-61-66(62-93-100(63(7)8,64(9)10)65(11)12)95-88(74)68(50-44-38-32-26-20-14-2)70(90(80)97-76)52-46-40-34-28-22-16-4/h55-61,63-65H,13-54,62H2,1-12H3.
What are the key properties of (11,12,21,22,31,32-hexaoctyl-9,14,19,24,29,34-hexathiaundecacyclo[21.17.0.02,20.03,18.04,15.05,13.06,10.025,40.028,39.030,38.033,37]tetraconta-1(23),2(20),3(18),4(15),5,7,10,12,16,21,25(40),26,28(39),30,32,35,37-heptadecaen-8-yl)methoxy-tri(propan-2-yl)silane?
(11,12,21,22,31,32-hexaoctyl-9,14,19,24,29,34-hexathiaundecacyclo[21.17.0.02,20.03,18.04,15.05,13.06,10.025,40.028,39.030,38.033,37]tetraconta-1(23),2(20),3(18),4(15),5,7,10,12,16,21,25(40),26,28(39),30,32,35,37-heptadecaen-8-yl)methoxy-tri(propan-2-yl)silane has a molecular weight of 1474.55 g/mol, XLogP of 34.70, 48 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (11,12,21,22,31,32-hexaoctyl-9,14,19,24,29,34-hexathiaundecacyclo[21.17.0.02,20.03,18.04,15.05,13.06,10.025,40.028,39.030,38.033,37]tetraconta-1(23),2(20),3(18),4(15),5,7,10,12,16,21,25(40),26,28(39),30,32,35,37-heptadecaen-8-yl)methoxy-tri(propan-2-yl)silane is sourced from PubChem (CID 101405215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).