5,24-diphenyl-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),3,5,9,11,13,15,17,19,23,25-dodecaene

C36H24S2 — CID 118860906

IUPAC5,24-diphenyl-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),3,5,9,11,13,15,17,19,23,25-dodecaene
SMILESc1ccc(-c2ccc3c(c2)Sc2ccccc2-c2ccccc2Sc2cc(-c4ccccc4)ccc2-3)cc1
InChIInChI=1S/C36H24S2/c1-3-11-25(12-4-1)27-19-21-31-32-22-20-28(26-13-5-2-6-14-26)24-36(32)38-34-18-10-8-16-30(34)29-15-7-9-17-33(29)37-35(31)23-27/h1-24H
InChIKeyXQNBUFIAUWDWIY-UHFFFAOYSA-N
MW520.72 g/mol
LogP10.97
Rot. Bonds2

About 5,24-diphenyl-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),3,5,9,11,13,15,17,19,23,25-dodecaene

5,24-diphenyl-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),3,5,9,11,13,15,17,19,23,25-dodecaene (PubChem CID 118860906) has the molecular formula C36H24S2 and a molecular weight of 520.72 g/mol. Its IUPAC name is 5,24-diphenyl-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),3,5,9,11,13,15,17,19,23,25-dodecaene.

Molecular Properties

Compound Name5,24-diphenyl-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),3,5,9,11,13,15,17,19,23,25-dodecaene
PubChem CID118860906
Molecular FormulaC36H24S2
Molecular Weight520.72 g/mol
Exact Mass520.13
IUPAC Name5,24-diphenyl-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),3,5,9,11,13,15,17,19,23,25-dodecaene
SMILESc1ccc(-c2ccc3c(c2)Sc2ccccc2-c2ccccc2Sc2cc(-c4ccccc4)ccc2-3)cc1
InChIInChI=1S/C36H24S2/c1-3-11-25(12-4-1)27-19-21-31-32-22-20-28(26-13-5-2-6-14-26)24-36(32)38-34-18-10-8-16-30(34)29-15-7-9-17-33(29)37-35(31)23-27/h1-24H
InChIKeyXQNBUFIAUWDWIY-UHFFFAOYSA-N
XLogP10.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.72
LogP ≤ 510.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 5,24-diphenyl-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),3,5,9,11,13,15,17,19,23,25-dodecaene with MolForge

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Related Compounds

2-[4-(7-phenyltriphenylen-2-yl)phenyl]thianthrene
CID 88923210
9-phenyl-3-(11-phenyl-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9(14),10,12,15,17,19,22,24-dodecaen-3-yl)carbazole
CID 118860605
11-phenylnonacyclo[28.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29]octatetraconta-1(32),2(48),3,5(47),6(46),7,9(45),10,12,14(42),15,17(41),18,20,22,24,26,28,30,33,35,37,39,43-tetracosaene
CID 135036112
1,2,4-triphenylbenzene
CID 518325
3,3',6,6'-tetraphenyl-9,9'-spirobi[thioxanthene]
CID 118698488
2,6-diphenyl-9,9'-spirobi[thioxanthene]
CID 118698152
5-naphthalen-1-yl-16-(4-naphthalen-2-ylphenyl)-8,13-dithiahexacyclo[10.10.2.02,7.09,23.014,19.020,24]tetracosa-1(23),2(7),3,5,9,11,14(19),15,17,20(24),21-undecaene
CID 59182119
6-phenyl-2-oxa-9,16-dithiatetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3(8),4,6,10,12,14,17,19-nonaene
CID 10810089
2-(4-triphenylen-2-ylphenyl)thianthrene
CID 129224061
5-[3-(9-phenylfluoren-9-yl)phenyl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
CID 170021926
1',7'-diphenyl-9,9'-spirobi[thioxanthene];1',8'-diphenyl-9,9'-spirobi[thioxanthene]
CID 159876269
4-[5-[4-(3,4-diphenylphenyl)phenyl]thiophen-2-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
CID 177298978

Frequently Asked Questions

What is the IUPAC name of 5,24-diphenyl-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),3,5,9,11,13,15,17,19,23,25-dodecaene?
The IUPAC name of 5,24-diphenyl-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),3,5,9,11,13,15,17,19,23,25-dodecaene (CID 118860906) is 5,24-diphenyl-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),3,5,9,11,13,15,17,19,23,25-dodecaene.
What is the SMILES notation for 5,24-diphenyl-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),3,5,9,11,13,15,17,19,23,25-dodecaene?
The canonical SMILES for 5,24-diphenyl-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),3,5,9,11,13,15,17,19,23,25-dodecaene is c1ccc(-c2ccc3c(c2)Sc2ccccc2-c2ccccc2Sc2cc(-c4ccccc4)ccc2-3)cc1.
What is the InChIKey of 5,24-diphenyl-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),3,5,9,11,13,15,17,19,23,25-dodecaene?
The InChIKey is XQNBUFIAUWDWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H24S2/c1-3-11-25(12-4-1)27-19-21-31-32-22-20-28(26-13-5-2-6-14-26)24-36(32)38-34-18-10-8-16-30(34)29-15-7-9-17-33(29)37-35(31)23-27/h1-24H.
What are the key properties of 5,24-diphenyl-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),3,5,9,11,13,15,17,19,23,25-dodecaene?
5,24-diphenyl-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),3,5,9,11,13,15,17,19,23,25-dodecaene has a molecular weight of 520.72 g/mol, XLogP of 10.97, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,24-diphenyl-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),3,5,9,11,13,15,17,19,23,25-dodecaene is sourced from PubChem (CID 118860906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).