7,19-bis[2-(4-butylphenyl)ethyl]-12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14(23),15,17,19,21-undecaene

C46H44S2 — CID 168727279

IUPAC7,19-bis[2-(4-butylphenyl)ethyl]-12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14(23),15,17,19,21-undecaene
SMILESCCCCc1ccc(CCc2ccc3cc4c(cc3c2)sc2c3cc5ccc(CCc6ccc(CCCC)cc6)cc5cc3sc42)cc1
InChIInChI=1S/C46H44S2/c1-3-5-7-31-9-13-33(14-10-31)17-19-35-21-23-37-27-41-43(29-39(37)25-35)47-46-42-28-38-24-22-36(26-40(38)30-44(42)48-45(41)46)20-18-34-15-11-32(12-16-34)8-6-4-2/h9-16,21-30H,3-8,17-20H2,1-2H3
InChIKeyUTURRCXQSUFNFP-UHFFFAOYSA-N
MW660.99 g/mol
LogP13.83
Rot. Bonds12

About 7,19-bis[2-(4-butylphenyl)ethyl]-12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14(23),15,17,19,21-undecaene

7,19-bis[2-(4-butylphenyl)ethyl]-12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14(23),15,17,19,21-undecaene (PubChem CID 168727279) has the molecular formula C46H44S2 and a molecular weight of 660.99 g/mol. Its IUPAC name is 7,19-bis[2-(4-butylphenyl)ethyl]-12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14(23),15,17,19,21-undecaene.

Molecular Properties

Compound Name7,19-bis[2-(4-butylphenyl)ethyl]-12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14(23),15,17,19,21-undecaene
PubChem CID168727279
Molecular FormulaC46H44S2
Molecular Weight660.99 g/mol
Exact Mass660.29
IUPAC Name7,19-bis[2-(4-butylphenyl)ethyl]-12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14(23),15,17,19,21-undecaene
SMILESCCCCc1ccc(CCc2ccc3cc4c(cc3c2)sc2c3cc5ccc(CCc6ccc(CCCC)cc6)cc5cc3sc42)cc1
InChIInChI=1S/C46H44S2/c1-3-5-7-31-9-13-33(14-10-31)17-19-35-21-23-37-27-41-43(29-39(37)25-35)47-46-42-28-38-24-22-36(26-40(38)30-44(42)48-45(41)46)20-18-34-15-11-32(12-16-34)8-6-4-2/h9-16,21-30H,3-8,17-20H2,1-2H3
InChIKeyUTURRCXQSUFNFP-UHFFFAOYSA-N
XLogP13.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.99
LogP ≤ 513.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 7,19-bis[2-(4-butylphenyl)ethyl]-12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14(23),15,17,19,21-undecaene with MolForge

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Related Compounds

9,23-dihexyl-14,28-dithiaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene
CID 90399887
6,17-bis[2-(4-butylphenyl)ethyl]-7,11,18,22-tetrathiahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,5,8,13(21),14,16,19-nonaene
CID 168727277
6,16-bis[2-(4-butylphenyl)ethyl]pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaene
CID 168727375
8,22-dipentyl-13,15,27-trithiaheptacyclo[14.11.0.02,14.03,12.05,10.017,26.019,24]heptacosa-1(16),2(14),3(12),4,6,8,10,17(26),18,20,22,24-dodecaene;6,16-dipentyl-3,11,19-trithiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;6,16-dipentyl-9,11,19-trithiapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13(18),14,16-octaene;methane
CID 160963209
7,19-dibutyl-12,24-dithiahexacyclo[11.11.0.02,11.05,10.014,23.017,22]tetracosa-1(13),2(11),3,5(10),6,8,14(23),15,17(22),18,20-undecaene
CID 102525552
6-fluoro-17-hexyl-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 140901518
9,23-bis(5-pentoxypentyl)-14,28-dithiaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene
CID 126749238
8,21-dihexyl-5,13,18,26-tetrathiaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaene
CID 140541510
9,23-dibutyl-5,19-dithiaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1,3(15),4(12),6(11),7,9,13,16,18(26),20(25),21,23,27-tridecaene
CID 58426688
2-butyl-6-propylnaphthalene
CID 58232616
2-butyltetracene
CID 177478805
2-butylpentacene
CID 172754039

Frequently Asked Questions

What is the IUPAC name of 7,19-bis[2-(4-butylphenyl)ethyl]-12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14(23),15,17,19,21-undecaene?
The IUPAC name of 7,19-bis[2-(4-butylphenyl)ethyl]-12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14(23),15,17,19,21-undecaene (CID 168727279) is 7,19-bis[2-(4-butylphenyl)ethyl]-12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14(23),15,17,19,21-undecaene.
What is the SMILES notation for 7,19-bis[2-(4-butylphenyl)ethyl]-12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14(23),15,17,19,21-undecaene?
The canonical SMILES for 7,19-bis[2-(4-butylphenyl)ethyl]-12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14(23),15,17,19,21-undecaene is CCCCc1ccc(CCc2ccc3cc4c(cc3c2)sc2c3cc5ccc(CCc6ccc(CCCC)cc6)cc5cc3sc42)cc1.
What is the InChIKey of 7,19-bis[2-(4-butylphenyl)ethyl]-12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14(23),15,17,19,21-undecaene?
The InChIKey is UTURRCXQSUFNFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H44S2/c1-3-5-7-31-9-13-33(14-10-31)17-19-35-21-23-37-27-41-43(29-39(37)25-35)47-46-42-28-38-24-22-36(26-40(38)30-44(42)48-45(41)46)20-18-34-15-11-32(12-16-34)8-6-4-2/h9-16,21-30H,3-8,17-20H2,1-2H3.
What are the key properties of 7,19-bis[2-(4-butylphenyl)ethyl]-12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14(23),15,17,19,21-undecaene?
7,19-bis[2-(4-butylphenyl)ethyl]-12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14(23),15,17,19,21-undecaene has a molecular weight of 660.99 g/mol, XLogP of 13.83, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,19-bis[2-(4-butylphenyl)ethyl]-12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14(23),15,17,19,21-undecaene is sourced from PubChem (CID 168727279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).