4,19-didodecyl-8,15-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),6,11,14(18),16,19-nonaene;[4,19-didodecyl-16-tri(propan-2-yl)silyl-8,15-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),6,11,14(18),16,19-nonaen-7-yl]-tri(propan-2-yl)silane

C102H156S4Si2 — CID 158027980

IUPAC4,19-didodecyl-8,15-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),6,11,14(18),16,19-nonaene;[4,19-didodecyl-16-tri(propan-2-yl)silyl-8,15-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),6,11,14(18),16,19-nonaen-7-yl]-tri(propan-2-yl)silane
SMILESCCCCCCCCCCCCc1cc2c3cc(CCCCCCCCCCCC)c4cc([Si](C(C)C)(C(C)C)C(C)C)sc4c3ccc2c2sc([Si](C(C)C)(C(C)C)C(C)C)cc12.CCCCCCCCCCCCc1cc2c3cc(CCCCCCCCCCCC)c4ccsc4c3ccc2c2sccc12
InChIInChI=1S/C60H98S2Si2.C42H58S2/c1-15-17-19-21-23-25-27-29-31-33-35-49-39-55-51(59-53(49)41-57(61-59)63(43(3)4,44(5)6)45(7)8)37-38-52-56(55)40-50(36-34-32-30-28-26-24-22-20-18-16-2)54-42-58(62-60(52)54)64(46(9)10,47(11)12)48(13)14;1-3-5-7-9-11-13-15-17-19-21-23-33-31-39-37(41-35(33)27-29-43-41)25-26-38-40(39)32-34(36-28-30-44-42(36)38)24-22-20-18-16-14-12-10-8-6-4-2/h37-48H,15-36H2,1-14H3;25-32H,3-24H2,1-2H3
InChIKeyFGVGGRDPQVVZFC-UHFFFAOYSA-N
MW1566.81 g/mol
LogP36.47
Rot. Bonds52

About 4,19-didodecyl-8,15-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),6,11,14(18),16,19-nonaene;[4,19-didodecyl-16-tri(propan-2-yl)silyl-8,15-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),6,11,14(18),16,19-nonaen-7-yl]-tri(propan-2-yl)silane

4,19-didodecyl-8,15-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),6,11,14(18),16,19-nonaene;[4,19-didodecyl-16-tri(propan-2-yl)silyl-8,15-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),6,11,14(18),16,19-nonaen-7-yl]-tri(propan-2-yl)silane (PubChem CID 158027980) has the molecular formula C102H156S4Si2 and a molecular weight of 1566.81 g/mol. Its IUPAC name is 4,19-didodecyl-8,15-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),6,11,14(18),16,19-nonaene;[4,19-didodecyl-16-tri(propan-2-yl)silyl-8,15-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),6,11,14(18),16,19-nonaen-7-yl]-tri(propan-2-yl)silane.

Molecular Properties

Compound Name4,19-didodecyl-8,15-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),6,11,14(18),16,19-nonaene;[4,19-didodecyl-16-tri(propan-2-yl)silyl-8,15-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),6,11,14(18),16,19-nonaen-7-yl]-tri(propan-2-yl)silane
PubChem CID158027980
Molecular FormulaC102H156S4Si2
Molecular Weight1566.81 g/mol
Exact Mass1565.06
IUPAC Name4,19-didodecyl-8,15-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),6,11,14(18),16,19-nonaene;[4,19-didodecyl-16-tri(propan-2-yl)silyl-8,15-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),6,11,14(18),16,19-nonaen-7-yl]-tri(propan-2-yl)silane
SMILESCCCCCCCCCCCCc1cc2c3cc(CCCCCCCCCCCC)c4cc([Si](C(C)C)(C(C)C)C(C)C)sc4c3ccc2c2sc([Si](C(C)C)(C(C)C)C(C)C)cc12.CCCCCCCCCCCCc1cc2c3cc(CCCCCCCCCCCC)c4ccsc4c3ccc2c2sccc12
InChIInChI=1S/C60H98S2Si2.C42H58S2/c1-15-17-19-21-23-25-27-29-31-33-35-49-39-55-51(59-53(49)41-57(61-59)63(43(3)4,44(5)6)45(7)8)37-38-52-56(55)40-50(36-34-32-30-28-26-24-22-20-18-16-2)54-42-58(62-60(52)54)64(46(9)10,47(11)12)48(13)14;1-3-5-7-9-11-13-15-17-19-21-23-33-31-39-37(41-35(33)27-29-43-41)25-26-38-40(39)32-34(36-28-30-44-42(36)38)24-22-20-18-16-14-12-10-8-6-4-2/h37-48H,15-36H2,1-14H3;25-32H,3-24H2,1-2H3
InChIKeyFGVGGRDPQVVZFC-UHFFFAOYSA-N
XLogP36.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds52
Heavy Atoms108
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001566.81
LogP ≤ 536.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4,19-didodecyl-8,15-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),6,11,14(18),16,19-nonaene;[4,19-didodecyl-16-tri(propan-2-yl)silyl-8,15-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),6,11,14(18),16,19-nonaen-7-yl]-tri(propan-2-yl)silane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,19-didodecyl-8,15-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),6,11,14(18),16,19-nonaene;[4,19-didodecyl-16-tri(propan-2-yl)silyl-8,15-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),6,11,14(18),16,19-nonaen-7-yl]-tri(propan-2-yl)silane?
The IUPAC name of 4,19-didodecyl-8,15-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),6,11,14(18),16,19-nonaene;[4,19-didodecyl-16-tri(propan-2-yl)silyl-8,15-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),6,11,14(18),16,19-nonaen-7-yl]-tri(propan-2-yl)silane (CID 158027980) is 4,19-didodecyl-8,15-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),6,11,14(18),16,19-nonaene;[4,19-didodecyl-16-tri(propan-2-yl)silyl-8,15-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),6,11,14(18),16,19-nonaen-7-yl]-tri(propan-2-yl)silane.
What is the SMILES notation for 4,19-didodecyl-8,15-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),6,11,14(18),16,19-nonaene;[4,19-didodecyl-16-tri(propan-2-yl)silyl-8,15-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),6,11,14(18),16,19-nonaen-7-yl]-tri(propan-2-yl)silane?
The canonical SMILES for 4,19-didodecyl-8,15-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),6,11,14(18),16,19-nonaene;[4,19-didodecyl-16-tri(propan-2-yl)silyl-8,15-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),6,11,14(18),16,19-nonaen-7-yl]-tri(propan-2-yl)silane is CCCCCCCCCCCCc1cc2c3cc(CCCCCCCCCCCC)c4cc([Si](C(C)C)(C(C)C)C(C)C)sc4c3ccc2c2sc([Si](C(C)C)(C(C)C)C(C)C)cc12.CCCCCCCCCCCCc1cc2c3cc(CCCCCCCCCCCC)c4ccsc4c3ccc2c2sccc12.
What is the InChIKey of 4,19-didodecyl-8,15-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),6,11,14(18),16,19-nonaene;[4,19-didodecyl-16-tri(propan-2-yl)silyl-8,15-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),6,11,14(18),16,19-nonaen-7-yl]-tri(propan-2-yl)silane?
The InChIKey is FGVGGRDPQVVZFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H98S2Si2.C42H58S2/c1-15-17-19-21-23-25-27-29-31-33-35-49-39-55-51(59-53(49)41-57(61-59)63(43(3)4,44(5)6)45(7)8)37-38-52-56(55)40-50(36-34-32-30-28-26-24-22-20-18-16-2)54-42-58(62-60(52)54)64(46(9)10,47(11)12)48(13)14;1-3-5-7-9-11-13-15-17-19-21-23-33-31-39-37(41-35(33)27-29-43-41)25-26-38-40(39)32-34(36-28-30-44-42(36)38)24-22-20-18-16-14-12-10-8-6-4-2/h37-48H,15-36H2,1-14H3;25-32H,3-24H2,1-2H3.
What are the key properties of 4,19-didodecyl-8,15-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),6,11,14(18),16,19-nonaene;[4,19-didodecyl-16-tri(propan-2-yl)silyl-8,15-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),6,11,14(18),16,19-nonaen-7-yl]-tri(propan-2-yl)silane?
4,19-didodecyl-8,15-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),6,11,14(18),16,19-nonaene;[4,19-didodecyl-16-tri(propan-2-yl)silyl-8,15-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),6,11,14(18),16,19-nonaen-7-yl]-tri(propan-2-yl)silane has a molecular weight of 1566.81 g/mol, XLogP of 36.47, 52 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,19-didodecyl-8,15-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),6,11,14(18),16,19-nonaene;[4,19-didodecyl-16-tri(propan-2-yl)silyl-8,15-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),6,11,14(18),16,19-nonaen-7-yl]-tri(propan-2-yl)silane is sourced from PubChem (CID 158027980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).