7,16-di(heptadecyl)-2,6,11-trimethyl-15-[5-(5-methylthiophen-2-yl)thiophen-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;methane

C61H90S6 — CID 161075629

IUPAC7,16-di(heptadecyl)-2,6,11-trimethyl-15-[5-(5-methylthiophen-2-yl)thiophen-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;methane
SMILESC.CCCCCCCCCCCCCCCCCc1c(C)sc2c1sc1c(C)c3c(sc4c(CCCCCCCCCCCCCCCCC)c(-c5ccc(-c6ccc(C)s6)s5)sc43)c(C)c12
InChIInChI=1S/C60H86S6.CH4/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-47-46(6)62-59-52-44(4)55-53(45(5)54(52)64-57(47)59)60-58(65-55)48(56(66-60)51-42-41-50(63-51)49-40-39-43(3)61-49)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2;/h39-42H,7-38H2,1-6H3;1H4
InChIKeyUFFRJIGKRJFXFT-UHFFFAOYSA-N
MW1015.79 g/mol
LogP24.70
Rot. Bonds34

About 7,16-di(heptadecyl)-2,6,11-trimethyl-15-[5-(5-methylthiophen-2-yl)thiophen-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;methane

7,16-di(heptadecyl)-2,6,11-trimethyl-15-[5-(5-methylthiophen-2-yl)thiophen-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;methane (PubChem CID 161075629) has the molecular formula C61H90S6 and a molecular weight of 1015.79 g/mol. Its IUPAC name is 7,16-di(heptadecyl)-2,6,11-trimethyl-15-[5-(5-methylthiophen-2-yl)thiophen-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;methane.

Molecular Properties

Compound Name7,16-di(heptadecyl)-2,6,11-trimethyl-15-[5-(5-methylthiophen-2-yl)thiophen-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;methane
PubChem CID161075629
Molecular FormulaC61H90S6
Molecular Weight1015.79 g/mol
Exact Mass1014.54
IUPAC Name7,16-di(heptadecyl)-2,6,11-trimethyl-15-[5-(5-methylthiophen-2-yl)thiophen-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;methane
SMILESC.CCCCCCCCCCCCCCCCCc1c(C)sc2c1sc1c(C)c3c(sc4c(CCCCCCCCCCCCCCCCC)c(-c5ccc(-c6ccc(C)s6)s5)sc43)c(C)c12
InChIInChI=1S/C60H86S6.CH4/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-47-46(6)62-59-52-44(4)55-53(45(5)54(52)64-57(47)59)60-58(65-55)48(56(66-60)51-42-41-50(63-51)49-40-39-43(3)61-49)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2;/h39-42H,7-38H2,1-6H3;1H4
InChIKeyUFFRJIGKRJFXFT-UHFFFAOYSA-N
XLogP24.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds34
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001015.79
LogP ≤ 524.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7,16-di(heptadecyl)-2,6,11-trimethyl-15-[5-(5-methylthiophen-2-yl)thiophen-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;methane with MolForge

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Related Compounds

1,6-didecyl-7-methyl-2-(5-methylthiophen-2-yl)-[1]benzothiolo[7,6-g][1]benzothiole
CID 90352310
4-methyl-11-[5-[5-[5-(5-methyl-3-tridecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-4-tridecylthiophen-2-yl]-5,12-di(tridecyl)-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene
CID 58084273
5,12-di(heptadecyl)-4-[4-heptadecyl-5-[5-[5-(3-heptadecyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-11-methyl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene
CID 58084266
4-[5-(5-heptadecyl-11,12-dimethyl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl)thiophen-2-yl]-2,5-dihexadecyl-1-(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 118244428
3,6-dihexyl-2,5-dimethylthieno[3,2-b]thiophene
CID 59265645
4-[5-[5,12-di(heptadecyl)-11-(5-methylthiophen-2-yl)-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]thiophen-2-yl]-1,2,5-trimethylpyrrolo[3,4-c]pyrrole-3,6-dione
CID 163562149
[5-[3,4-dioctyl-5-(5-trimethylstannylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-trimethylstannane
CID 153302217
2-[5-[5-(3,4-dioctyl-5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-3,4-dioctyl-5-thiophen-2-ylthiophene
CID 59188449
3-heptyl-7-hexyl-4,6-dimethyldibenzothiophene
CID 118460566
3-dodecyl-2-[5-[5-(3-dodecyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5-methylthiophene
CID 23522605
5,12-bis(5-octylpentadecyl)-4,11-dithiophen-2-yl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene;methane
CID 159864957
[3-dodecyl-5-[11-(4-dodecyl-5-trimethylstannylthiophen-2-yl)-5,12-di(heptadecyl)-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]thiophen-2-yl]-trimethylstannane
CID 140732763

Frequently Asked Questions

What is the IUPAC name of 7,16-di(heptadecyl)-2,6,11-trimethyl-15-[5-(5-methylthiophen-2-yl)thiophen-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;methane?
The IUPAC name of 7,16-di(heptadecyl)-2,6,11-trimethyl-15-[5-(5-methylthiophen-2-yl)thiophen-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;methane (CID 161075629) is 7,16-di(heptadecyl)-2,6,11-trimethyl-15-[5-(5-methylthiophen-2-yl)thiophen-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;methane.
What is the SMILES notation for 7,16-di(heptadecyl)-2,6,11-trimethyl-15-[5-(5-methylthiophen-2-yl)thiophen-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;methane?
The canonical SMILES for 7,16-di(heptadecyl)-2,6,11-trimethyl-15-[5-(5-methylthiophen-2-yl)thiophen-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;methane is C.CCCCCCCCCCCCCCCCCc1c(C)sc2c1sc1c(C)c3c(sc4c(CCCCCCCCCCCCCCCCC)c(-c5ccc(-c6ccc(C)s6)s5)sc43)c(C)c12.
What is the InChIKey of 7,16-di(heptadecyl)-2,6,11-trimethyl-15-[5-(5-methylthiophen-2-yl)thiophen-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;methane?
The InChIKey is UFFRJIGKRJFXFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H86S6.CH4/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-47-46(6)62-59-52-44(4)55-53(45(5)54(52)64-57(47)59)60-58(65-55)48(56(66-60)51-42-41-50(63-51)49-40-39-43(3)61-49)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2;/h39-42H,7-38H2,1-6H3;1H4.
What are the key properties of 7,16-di(heptadecyl)-2,6,11-trimethyl-15-[5-(5-methylthiophen-2-yl)thiophen-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;methane?
7,16-di(heptadecyl)-2,6,11-trimethyl-15-[5-(5-methylthiophen-2-yl)thiophen-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;methane has a molecular weight of 1015.79 g/mol, XLogP of 24.70, 34 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7,16-di(heptadecyl)-2,6,11-trimethyl-15-[5-(5-methylthiophen-2-yl)thiophen-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;methane is sourced from PubChem (CID 161075629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).