2,11-bis(4,5-didecylthiophen-2-yl)-5,9,14,18-tetrathiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene

C62H90S6 — CID 132541760

IUPAC2,11-bis(4,5-didecylthiophen-2-yl)-5,9,14,18-tetrathiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene
SMILESCCCCCCCCCCc1cc(-c2c3sc4ccsc4c3c(-c3cc(CCCCCCCCCC)c(CCCCCCCCCC)s3)c3sc4ccsc4c23)sc1CCCCCCCCCC
InChIInChI=1S/C62H90S6/c1-5-9-13-17-21-25-29-33-37-47-45-53(65-49(47)39-35-31-27-23-19-15-11-7-3)55-57-59-51(41-43-63-59)68-62(57)56(58-60-52(42-44-64-60)67-61(55)58)54-46-48(38-34-30-26-22-18-14-10-6-2)50(66-54)40-36-32-28-24-20-16-12-8-4/h41-46H,5-40H2,1-4H3
InChIKeyLLHVBJQWBFLGCZ-UHFFFAOYSA-N
MW1027.80 g/mol
LogP24.74
Rot. Bonds38

About 2,11-bis(4,5-didecylthiophen-2-yl)-5,9,14,18-tetrathiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene

2,11-bis(4,5-didecylthiophen-2-yl)-5,9,14,18-tetrathiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene (PubChem CID 132541760) has the molecular formula C62H90S6 and a molecular weight of 1027.80 g/mol. Its IUPAC name is 2,11-bis(4,5-didecylthiophen-2-yl)-5,9,14,18-tetrathiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene.

Molecular Properties

Compound Name2,11-bis(4,5-didecylthiophen-2-yl)-5,9,14,18-tetrathiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene
PubChem CID132541760
Molecular FormulaC62H90S6
Molecular Weight1027.80 g/mol
Exact Mass1026.54
IUPAC Name2,11-bis(4,5-didecylthiophen-2-yl)-5,9,14,18-tetrathiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene
SMILESCCCCCCCCCCc1cc(-c2c3sc4ccsc4c3c(-c3cc(CCCCCCCCCC)c(CCCCCCCCCC)s3)c3sc4ccsc4c23)sc1CCCCCCCCCC
InChIInChI=1S/C62H90S6/c1-5-9-13-17-21-25-29-33-37-47-45-53(65-49(47)39-35-31-27-23-19-15-11-7-3)55-57-59-51(41-43-63-59)68-62(57)56(58-60-52(42-44-64-60)67-61(55)58)54-46-48(38-34-30-26-22-18-14-10-6-2)50(66-54)40-36-32-28-24-20-16-12-8-4/h41-46H,5-40H2,1-4H3
InChIKeyLLHVBJQWBFLGCZ-UHFFFAOYSA-N
XLogP24.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds38
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001027.80
LogP ≤ 524.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2,11-bis(4,5-didecylthiophen-2-yl)-5,9,14,18-tetrathiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene with MolForge

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Related Compounds

2,11-dioctyl-5,9,13,17-tetrathiapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1(12),2,4(8),6,10,14(18),15-heptaene
CID 140749735
4,8-bis(4,5-didecylthiophen-2-yl)-2,6-dimethylthieno[2,3-f][1]benzothiole
CID 164831313
2,3-didodecylthiophene
CID 66897470
10,11-didecoxy-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1,4(8),5,9,11,13(17),15-heptaene
CID 122213957
3-decyl-5-(4-decyl-5-thiophen-2-ylthiophen-2-yl)-2-thiophen-2-ylthiophene
CID 15363325
11-octyl-3,7,15,19-tetrathia-11-azapentacyclo[11.6.0.02,9.04,8.014,18]nonadeca-1(13),2(9),4(8),5,14(18),16-hexaene-10,12-dione
CID 130404464
5-bromo-6-hexylthieno[3,2-b]thiophene
CID 122397779
5,10-didecyl-[1]benzothiolo[7,6-g][1]benzothiole
CID 102109228
5,10-didecyl-[1]benzothiolo[5,4-e][1]benzothiole
CID 102109231
3-octyl-2,5-bis(3-octylthiophen-2-yl)thiophene
CID 101041638
3-octadecyl-5-[3-octadecyl-5-[5-[4-octadecyl-5-[4-octadecyl-5-[5-[5-[3-octadecyl-5-(3-octadecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-[5-[5-[3-octadecyl-5-(3-octadecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 100961610
2,5-bis(3-hexylthiophen-2-yl)thiophene
CID 14916420

Frequently Asked Questions

What is the IUPAC name of 2,11-bis(4,5-didecylthiophen-2-yl)-5,9,14,18-tetrathiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene?
The IUPAC name of 2,11-bis(4,5-didecylthiophen-2-yl)-5,9,14,18-tetrathiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene (CID 132541760) is 2,11-bis(4,5-didecylthiophen-2-yl)-5,9,14,18-tetrathiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene.
What is the SMILES notation for 2,11-bis(4,5-didecylthiophen-2-yl)-5,9,14,18-tetrathiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene?
The canonical SMILES for 2,11-bis(4,5-didecylthiophen-2-yl)-5,9,14,18-tetrathiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene is CCCCCCCCCCc1cc(-c2c3sc4ccsc4c3c(-c3cc(CCCCCCCCCC)c(CCCCCCCCCC)s3)c3sc4ccsc4c23)sc1CCCCCCCCCC.
What is the InChIKey of 2,11-bis(4,5-didecylthiophen-2-yl)-5,9,14,18-tetrathiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene?
The InChIKey is LLHVBJQWBFLGCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H90S6/c1-5-9-13-17-21-25-29-33-37-47-45-53(65-49(47)39-35-31-27-23-19-15-11-7-3)55-57-59-51(41-43-63-59)68-62(57)56(58-60-52(42-44-64-60)67-61(55)58)54-46-48(38-34-30-26-22-18-14-10-6-2)50(66-54)40-36-32-28-24-20-16-12-8-4/h41-46H,5-40H2,1-4H3.
What are the key properties of 2,11-bis(4,5-didecylthiophen-2-yl)-5,9,14,18-tetrathiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene?
2,11-bis(4,5-didecylthiophen-2-yl)-5,9,14,18-tetrathiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene has a molecular weight of 1027.80 g/mol, XLogP of 24.74, 38 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,11-bis(4,5-didecylthiophen-2-yl)-5,9,14,18-tetrathiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene is sourced from PubChem (CID 132541760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).