15,15-didodecyl-8,22-dithiophen-2-ylheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2,4(12),6(11),7,9,13,16,18(26),19(24),20,22-dodecaene-5,25-dione

C59H66O2S2 — CID 101465870

IUPAC15,15-didodecyl-8,22-dithiophen-2-ylheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2,4(12),6(11),7,9,13,16,18(26),19(24),20,22-dodecaene-5,25-dione
SMILESCCCCCCCCCCCCC1(CCCCCCCCCCCC)c2cc3c(cc2-c2cc4c(cc21)-c1ccc(-c2cccs2)cc1C4=O)C(=O)c1cc(-c2cccs2)ccc1-3
InChIInChI=1S/C59H66O2S2/c1-3-5-7-9-11-13-15-17-19-21-31-59(32-22-20-18-16-14-12-10-8-6-4-2)53-39-45-43-29-27-41(55-25-23-33-62-55)35-49(43)57(60)51(45)37-47(53)48-38-52-46(40-54(48)59)44-30-28-42(36-50(44)58(52)61)56-26-24-34-63-56/h23-30,33-40H,3-22,31-32H2,1-2H3
InChIKeyIMSZZWYYYDUECO-UHFFFAOYSA-N
MW871.31 g/mol
LogP18.45
Rot. Bonds24

About 15,15-didodecyl-8,22-dithiophen-2-ylheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2,4(12),6(11),7,9,13,16,18(26),19(24),20,22-dodecaene-5,25-dione

15,15-didodecyl-8,22-dithiophen-2-ylheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2,4(12),6(11),7,9,13,16,18(26),19(24),20,22-dodecaene-5,25-dione (PubChem CID 101465870) has the molecular formula C59H66O2S2 and a molecular weight of 871.31 g/mol. Its IUPAC name is 15,15-didodecyl-8,22-dithiophen-2-ylheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2,4(12),6(11),7,9,13,16,18(26),19(24),20,22-dodecaene-5,25-dione.

Molecular Properties

Compound Name15,15-didodecyl-8,22-dithiophen-2-ylheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2,4(12),6(11),7,9,13,16,18(26),19(24),20,22-dodecaene-5,25-dione
PubChem CID101465870
Molecular FormulaC59H66O2S2
Molecular Weight871.31 g/mol
Exact Mass870.45
IUPAC Name15,15-didodecyl-8,22-dithiophen-2-ylheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2,4(12),6(11),7,9,13,16,18(26),19(24),20,22-dodecaene-5,25-dione
SMILESCCCCCCCCCCCCC1(CCCCCCCCCCCC)c2cc3c(cc2-c2cc4c(cc21)-c1ccc(-c2cccs2)cc1C4=O)C(=O)c1cc(-c2cccs2)ccc1-3
InChIInChI=1S/C59H66O2S2/c1-3-5-7-9-11-13-15-17-19-21-31-59(32-22-20-18-16-14-12-10-8-6-4-2)53-39-45-43-29-27-41(55-25-23-33-62-55)35-49(43)57(60)51(45)37-47(53)48-38-52-46(40-54(48)59)44-30-28-42(36-50(44)58(52)61)56-26-24-34-63-56/h23-30,33-40H,3-22,31-32H2,1-2H3
InChIKeyIMSZZWYYYDUECO-UHFFFAOYSA-N
XLogP18.45
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500871.31
LogP ≤ 518.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 15,15-didodecyl-8,22-dithiophen-2-ylheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2,4(12),6(11),7,9,13,16,18(26),19(24),20,22-dodecaene-5,25-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15,15-didodecyl-8,22-dithiophen-2-ylheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2,4(12),6(11),7,9,13,16,18(26),19(24),20,22-dodecaene-5,25-dione?
The IUPAC name of 15,15-didodecyl-8,22-dithiophen-2-ylheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2,4(12),6(11),7,9,13,16,18(26),19(24),20,22-dodecaene-5,25-dione (CID 101465870) is 15,15-didodecyl-8,22-dithiophen-2-ylheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2,4(12),6(11),7,9,13,16,18(26),19(24),20,22-dodecaene-5,25-dione.
What is the SMILES notation for 15,15-didodecyl-8,22-dithiophen-2-ylheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2,4(12),6(11),7,9,13,16,18(26),19(24),20,22-dodecaene-5,25-dione?
The canonical SMILES for 15,15-didodecyl-8,22-dithiophen-2-ylheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2,4(12),6(11),7,9,13,16,18(26),19(24),20,22-dodecaene-5,25-dione is CCCCCCCCCCCCC1(CCCCCCCCCCCC)c2cc3c(cc2-c2cc4c(cc21)-c1ccc(-c2cccs2)cc1C4=O)C(=O)c1cc(-c2cccs2)ccc1-3.
What is the InChIKey of 15,15-didodecyl-8,22-dithiophen-2-ylheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2,4(12),6(11),7,9,13,16,18(26),19(24),20,22-dodecaene-5,25-dione?
The InChIKey is IMSZZWYYYDUECO-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H66O2S2/c1-3-5-7-9-11-13-15-17-19-21-31-59(32-22-20-18-16-14-12-10-8-6-4-2)53-39-45-43-29-27-41(55-25-23-33-62-55)35-49(43)57(60)51(45)37-47(53)48-38-52-46(40-54(48)59)44-30-28-42(36-50(44)58(52)61)56-26-24-34-63-56/h23-30,33-40H,3-22,31-32H2,1-2H3.
What are the key properties of 15,15-didodecyl-8,22-dithiophen-2-ylheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2,4(12),6(11),7,9,13,16,18(26),19(24),20,22-dodecaene-5,25-dione?
15,15-didodecyl-8,22-dithiophen-2-ylheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2,4(12),6(11),7,9,13,16,18(26),19(24),20,22-dodecaene-5,25-dione has a molecular weight of 871.31 g/mol, XLogP of 18.45, 24 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 15,15-didodecyl-8,22-dithiophen-2-ylheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2,4(12),6(11),7,9,13,16,18(26),19(24),20,22-dodecaene-5,25-dione is sourced from PubChem (CID 101465870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).