21,42-dimethyl-16,18,37,39-tetra(propan-2-yl)-6,27-dithiadodecacyclo[23.17.1.14,14.02,23.05,13.07,12.015,20.026,34.028,33.035,43.036,41.022,44]tetratetraconta-1,3,5(13),7,9,11,14(44),15(20),16,18,22,24,26(34),28,30,32,35(43),36(41),37,39-icosaene

C56H50S2 — CID 155086888

IUPAC21,42-dimethyl-16,18,37,39-tetra(propan-2-yl)-6,27-dithiadodecacyclo[23.17.1.14,14.02,23.05,13.07,12.015,20.026,34.028,33.035,43.036,41.022,44]tetratetraconta-1,3,5(13),7,9,11,14(44),15(20),16,18,22,24,26(34),28,30,32,35(43),36(41),37,39-icosaene
SMILESCC(C)c1cc(C(C)C)c2c(c1)C(C)c1c3c(cc4c5c6c(cc14)-c1sc4ccccc4c1C=6c1c(C(C)C)cc(C(C)C)cc1C5C)-c1sc4ccccc4c1C=32
InChIInChI=1S/C56H50S2/c1-25(2)31-19-35(27(5)6)47-37(21-31)29(9)45-39-23-42-50-46(40(39)24-41-49(45)53(47)51-33-15-11-13-17-43(33)57-55(41)51)30(10)38-22-32(26(3)4)20-36(28(7)8)48(38)54(50)52-34-16-12-14-18-44(34)58-56(42)52/h11-30H,1-10H3
InChIKeyLQAIOAGWXCMRPC-UHFFFAOYSA-N
MW787.15 g/mol
LogP15.15
Rot. Bonds4

About 21,42-dimethyl-16,18,37,39-tetra(propan-2-yl)-6,27-dithiadodecacyclo[23.17.1.14,14.02,23.05,13.07,12.015,20.026,34.028,33.035,43.036,41.022,44]tetratetraconta-1,3,5(13),7,9,11,14(44),15(20),16,18,22,24,26(34),28,30,32,35(43),36(41),37,39-icosaene

21,42-dimethyl-16,18,37,39-tetra(propan-2-yl)-6,27-dithiadodecacyclo[23.17.1.14,14.02,23.05,13.07,12.015,20.026,34.028,33.035,43.036,41.022,44]tetratetraconta-1,3,5(13),7,9,11,14(44),15(20),16,18,22,24,26(34),28,30,32,35(43),36(41),37,39-icosaene (PubChem CID 155086888) has the molecular formula C56H50S2 and a molecular weight of 787.15 g/mol. Its IUPAC name is 21,42-dimethyl-16,18,37,39-tetra(propan-2-yl)-6,27-dithiadodecacyclo[23.17.1.14,14.02,23.05,13.07,12.015,20.026,34.028,33.035,43.036,41.022,44]tetratetraconta-1,3,5(13),7,9,11,14(44),15(20),16,18,22,24,26(34),28,30,32,35(43),36(41),37,39-icosaene.

Molecular Properties

Compound Name21,42-dimethyl-16,18,37,39-tetra(propan-2-yl)-6,27-dithiadodecacyclo[23.17.1.14,14.02,23.05,13.07,12.015,20.026,34.028,33.035,43.036,41.022,44]tetratetraconta-1,3,5(13),7,9,11,14(44),15(20),16,18,22,24,26(34),28,30,32,35(43),36(41),37,39-icosaene
PubChem CID155086888
Molecular FormulaC56H50S2
Molecular Weight787.15 g/mol
Exact Mass786.34
IUPAC Name21,42-dimethyl-16,18,37,39-tetra(propan-2-yl)-6,27-dithiadodecacyclo[23.17.1.14,14.02,23.05,13.07,12.015,20.026,34.028,33.035,43.036,41.022,44]tetratetraconta-1,3,5(13),7,9,11,14(44),15(20),16,18,22,24,26(34),28,30,32,35(43),36(41),37,39-icosaene
SMILESCC(C)c1cc(C(C)C)c2c(c1)C(C)c1c3c(cc4c5c6c(cc14)-c1sc4ccccc4c1C=6c1c(C(C)C)cc(C(C)C)cc1C5C)-c1sc4ccccc4c1C=32
InChIInChI=1S/C56H50S2/c1-25(2)31-19-35(27(5)6)47-37(21-31)29(9)45-39-23-42-50-46(40(39)24-41-49(45)53(47)51-33-15-11-13-17-43(33)57-55(41)51)30(10)38-22-32(26(3)4)20-36(28(7)8)48(38)54(50)52-34-16-12-14-18-44(34)58-56(42)52/h11-30H,1-10H3
InChIKeyLQAIOAGWXCMRPC-UHFFFAOYSA-N
XLogP15.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.15
LogP ≤ 515.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 21,42-dimethyl-16,18,37,39-tetra(propan-2-yl)-6,27-dithiadodecacyclo[23.17.1.14,14.02,23.05,13.07,12.015,20.026,34.028,33.035,43.036,41.022,44]tetratetraconta-1,3,5(13),7,9,11,14(44),15(20),16,18,22,24,26(34),28,30,32,35(43),36(41),37,39-icosaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 21,42-dimethyl-16,18,37,39-tetra(propan-2-yl)-6,27-dithiadodecacyclo[23.17.1.14,14.02,23.05,13.07,12.015,20.026,34.028,33.035,43.036,41.022,44]tetratetraconta-1,3,5(13),7,9,11,14(44),15(20),16,18,22,24,26(34),28,30,32,35(43),36(41),37,39-icosaene?
The IUPAC name of 21,42-dimethyl-16,18,37,39-tetra(propan-2-yl)-6,27-dithiadodecacyclo[23.17.1.14,14.02,23.05,13.07,12.015,20.026,34.028,33.035,43.036,41.022,44]tetratetraconta-1,3,5(13),7,9,11,14(44),15(20),16,18,22,24,26(34),28,30,32,35(43),36(41),37,39-icosaene (CID 155086888) is 21,42-dimethyl-16,18,37,39-tetra(propan-2-yl)-6,27-dithiadodecacyclo[23.17.1.14,14.02,23.05,13.07,12.015,20.026,34.028,33.035,43.036,41.022,44]tetratetraconta-1,3,5(13),7,9,11,14(44),15(20),16,18,22,24,26(34),28,30,32,35(43),36(41),37,39-icosaene.
What is the SMILES notation for 21,42-dimethyl-16,18,37,39-tetra(propan-2-yl)-6,27-dithiadodecacyclo[23.17.1.14,14.02,23.05,13.07,12.015,20.026,34.028,33.035,43.036,41.022,44]tetratetraconta-1,3,5(13),7,9,11,14(44),15(20),16,18,22,24,26(34),28,30,32,35(43),36(41),37,39-icosaene?
The canonical SMILES for 21,42-dimethyl-16,18,37,39-tetra(propan-2-yl)-6,27-dithiadodecacyclo[23.17.1.14,14.02,23.05,13.07,12.015,20.026,34.028,33.035,43.036,41.022,44]tetratetraconta-1,3,5(13),7,9,11,14(44),15(20),16,18,22,24,26(34),28,30,32,35(43),36(41),37,39-icosaene is CC(C)c1cc(C(C)C)c2c(c1)C(C)c1c3c(cc4c5c6c(cc14)-c1sc4ccccc4c1C=6c1c(C(C)C)cc(C(C)C)cc1C5C)-c1sc4ccccc4c1C=32.
What is the InChIKey of 21,42-dimethyl-16,18,37,39-tetra(propan-2-yl)-6,27-dithiadodecacyclo[23.17.1.14,14.02,23.05,13.07,12.015,20.026,34.028,33.035,43.036,41.022,44]tetratetraconta-1,3,5(13),7,9,11,14(44),15(20),16,18,22,24,26(34),28,30,32,35(43),36(41),37,39-icosaene?
The InChIKey is LQAIOAGWXCMRPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H50S2/c1-25(2)31-19-35(27(5)6)47-37(21-31)29(9)45-39-23-42-50-46(40(39)24-41-49(45)53(47)51-33-15-11-13-17-43(33)57-55(41)51)30(10)38-22-32(26(3)4)20-36(28(7)8)48(38)54(50)52-34-16-12-14-18-44(34)58-56(42)52/h11-30H,1-10H3.
What are the key properties of 21,42-dimethyl-16,18,37,39-tetra(propan-2-yl)-6,27-dithiadodecacyclo[23.17.1.14,14.02,23.05,13.07,12.015,20.026,34.028,33.035,43.036,41.022,44]tetratetraconta-1,3,5(13),7,9,11,14(44),15(20),16,18,22,24,26(34),28,30,32,35(43),36(41),37,39-icosaene?
21,42-dimethyl-16,18,37,39-tetra(propan-2-yl)-6,27-dithiadodecacyclo[23.17.1.14,14.02,23.05,13.07,12.015,20.026,34.028,33.035,43.036,41.022,44]tetratetraconta-1,3,5(13),7,9,11,14(44),15(20),16,18,22,24,26(34),28,30,32,35(43),36(41),37,39-icosaene has a molecular weight of 787.15 g/mol, XLogP of 15.15, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 21,42-dimethyl-16,18,37,39-tetra(propan-2-yl)-6,27-dithiadodecacyclo[23.17.1.14,14.02,23.05,13.07,12.015,20.026,34.028,33.035,43.036,41.022,44]tetratetraconta-1,3,5(13),7,9,11,14(44),15(20),16,18,22,24,26(34),28,30,32,35(43),36(41),37,39-icosaene is sourced from PubChem (CID 155086888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).