6,18-bis(4-dodecylphenyl)-7,19-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14,16(20),17,21,23-undecaene

C58H68S2 — CID 58410984

IUPAC6,18-bis(4-dodecylphenyl)-7,19-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14,16(20),17,21,23-undecaene
SMILESCCCCCCCCCCCCc1ccc(-c2cc3cc4c(ccc5c6cc7cc(-c8ccc(CCCCCCCCCCCC)cc8)sc7cc6ccc45)cc3s2)cc1
InChIInChI=1S/C58H68S2/c1-3-5-7-9-11-13-15-17-19-21-23-43-25-29-45(30-26-43)55-41-49-37-53-47(39-57(49)59-55)33-35-52-51(53)36-34-48-40-58-50(38-54(48)52)42-56(60-58)46-31-27-44(28-32-46)24-22-20-18-16-14-12-10-8-6-4-2/h25-42H,3-24H2,1-2H3
InChIKeyABMMAFXEBDGGAL-UHFFFAOYSA-N
MW829.32 g/mol
LogP19.84
Rot. Bonds24

About 6,18-bis(4-dodecylphenyl)-7,19-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14,16(20),17,21,23-undecaene

6,18-bis(4-dodecylphenyl)-7,19-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14,16(20),17,21,23-undecaene (PubChem CID 58410984) has the molecular formula C58H68S2 and a molecular weight of 829.32 g/mol. Its IUPAC name is 6,18-bis(4-dodecylphenyl)-7,19-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14,16(20),17,21,23-undecaene.

Molecular Properties

Compound Name6,18-bis(4-dodecylphenyl)-7,19-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14,16(20),17,21,23-undecaene
PubChem CID58410984
Molecular FormulaC58H68S2
Molecular Weight829.32 g/mol
Exact Mass828.48
IUPAC Name6,18-bis(4-dodecylphenyl)-7,19-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14,16(20),17,21,23-undecaene
SMILESCCCCCCCCCCCCc1ccc(-c2cc3cc4c(ccc5c6cc7cc(-c8ccc(CCCCCCCCCCCC)cc8)sc7cc6ccc45)cc3s2)cc1
InChIInChI=1S/C58H68S2/c1-3-5-7-9-11-13-15-17-19-21-23-43-25-29-45(30-26-43)55-41-49-37-53-47(39-57(49)59-55)33-35-52-51(53)36-34-48-40-58-50(38-54(48)52)42-56(60-58)46-31-27-44(28-32-46)24-22-20-18-16-14-12-10-8-6-4-2/h25-42H,3-24H2,1-2H3
InChIKeyABMMAFXEBDGGAL-UHFFFAOYSA-N
XLogP19.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.32
LogP ≤ 519.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6,18-bis(4-dodecylphenyl)-7,19-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14,16(20),17,21,23-undecaene with MolForge

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Related Compounds

6-(4-dodecylphenyl)-17-phenyl-5,18-dithiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaene
CID 140749582
2-(4-octylphenyl)benzo[f][1]benzothiole
CID 90049112
7-(4-decylphenyl)-[1]benzothiolo[5,6-f][1]benzothiole
CID 153456412
6,18-di(undecyl)-7,19-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14,16(20),17,21,23-undecaene
CID 58411074
6,18-didecyl-7,19-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14,16(20),17,21,23-undecaene
CID 58411235
2-(4-methylphenyl)-5-(4-octylphenyl)thieno[3,2-b]thiophene
CID 130318443
6,16-bis(4-decylphenyl)-7,15-dithia-11-selenapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,5,8,13,16,18-octaene;1-bromo-4-decylbenzene;6,16-dibromo-7,15-dithia-11-selenapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,5,8,13,16,18-octaene
CID 158613956
7,20-bis(4-dodecylphenyl)hexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacosa-1(14),2(11),3,5(10),6,8,12,15(24),16,18(23),19,21,25-tridecaene
CID 58411450
19-dodecyl-20-thiahexacyclo[12.11.0.02,11.04,9.015,23.017,21]pentacosa-1(14),2,4,6,8,10,12,15,17(21),18,22,24-dodecaene
CID 58411035
9,23-didecyl-16-thiaheptacyclo[15.12.0.02,15.05,14.06,11.018,27.021,26]nonacosa-1(17),2(15),3,5(14),6(11),7,9,12,18(27),19,21(26),22,24,28-tetradecaene
CID 158576615
6,18-bis(4-hexylphenyl)-12,24-dithiahexacyclo[11.11.0.02,11.03,8.014,23.015,20]tetracosa-1(13),2(11),3(8),4,6,9,14(23),15(20),16,18,21-undecaene
CID 122229157
6,18-didodecyl-5,17-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),6,9,11,14,16(20),18,21,23-undecaene
CID 58410775

Frequently Asked Questions

What is the IUPAC name of 6,18-bis(4-dodecylphenyl)-7,19-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14,16(20),17,21,23-undecaene?
The IUPAC name of 6,18-bis(4-dodecylphenyl)-7,19-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14,16(20),17,21,23-undecaene (CID 58410984) is 6,18-bis(4-dodecylphenyl)-7,19-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14,16(20),17,21,23-undecaene.
What is the SMILES notation for 6,18-bis(4-dodecylphenyl)-7,19-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14,16(20),17,21,23-undecaene?
The canonical SMILES for 6,18-bis(4-dodecylphenyl)-7,19-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14,16(20),17,21,23-undecaene is CCCCCCCCCCCCc1ccc(-c2cc3cc4c(ccc5c6cc7cc(-c8ccc(CCCCCCCCCCCC)cc8)sc7cc6ccc45)cc3s2)cc1.
What is the InChIKey of 6,18-bis(4-dodecylphenyl)-7,19-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14,16(20),17,21,23-undecaene?
The InChIKey is ABMMAFXEBDGGAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H68S2/c1-3-5-7-9-11-13-15-17-19-21-23-43-25-29-45(30-26-43)55-41-49-37-53-47(39-57(49)59-55)33-35-52-51(53)36-34-48-40-58-50(38-54(48)52)42-56(60-58)46-31-27-44(28-32-46)24-22-20-18-16-14-12-10-8-6-4-2/h25-42H,3-24H2,1-2H3.
What are the key properties of 6,18-bis(4-dodecylphenyl)-7,19-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14,16(20),17,21,23-undecaene?
6,18-bis(4-dodecylphenyl)-7,19-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14,16(20),17,21,23-undecaene has a molecular weight of 829.32 g/mol, XLogP of 19.84, 24 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,18-bis(4-dodecylphenyl)-7,19-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14,16(20),17,21,23-undecaene is sourced from PubChem (CID 58410984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).