8,18-didecyl-3,6,10,13,16,20,23-heptathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaene

C36H44S7 — CID 102469841

IUPAC8,18-didecyl-3,6,10,13,16,20,23-heptathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaene
SMILESCCCCCCCCCCc1csc2c1sc1c2sc2c1sc1c3sc4c(CCCCCCCCCC)csc4c3sc12
InChIInChI=1S/C36H44S7/c1-3-5-7-9-11-13-15-17-19-23-21-37-27-25(23)39-31-29(27)41-35-33(31)43-34-32-30(42-36(34)35)28-26(40-32)24(22-38-28)20-18-16-14-12-10-8-6-4-2/h21-22H,3-20H2,1-2H3
InChIKeyFVCRHAVUDOCBEK-UHFFFAOYSA-N
MW701.22 g/mol
LogP16.40
Rot. Bonds18

About 8,18-didecyl-3,6,10,13,16,20,23-heptathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaene

8,18-didecyl-3,6,10,13,16,20,23-heptathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaene (PubChem CID 102469841) has the molecular formula C36H44S7 and a molecular weight of 701.22 g/mol. Its IUPAC name is 8,18-didecyl-3,6,10,13,16,20,23-heptathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaene.

Molecular Properties

Compound Name8,18-didecyl-3,6,10,13,16,20,23-heptathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaene
PubChem CID102469841
Molecular FormulaC36H44S7
Molecular Weight701.22 g/mol
Exact Mass700.15
IUPAC Name8,18-didecyl-3,6,10,13,16,20,23-heptathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaene
SMILESCCCCCCCCCCc1csc2c1sc1c2sc2c1sc1c3sc4c(CCCCCCCCCC)csc4c3sc12
InChIInChI=1S/C36H44S7/c1-3-5-7-9-11-13-15-17-19-23-21-37-27-25(23)39-31-29(27)41-35-33(31)43-34-32-30(42-36(34)35)28-26(40-32)24(22-38-28)20-18-16-14-12-10-8-6-4-2/h21-22H,3-20H2,1-2H3
InChIKeyFVCRHAVUDOCBEK-UHFFFAOYSA-N
XLogP16.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.22
LogP ≤ 516.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 8,18-didecyl-3,6,10,13,16,20,23-heptathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaene with MolForge

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Related Compounds

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CID 176591771
6-ethyl-3-hexylthieno[3,2-b]thiophene-5-carboxylic acid
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3,4-didecylthiophene
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3-heptyl-7-hexyl-4,6-dimethyldibenzothiophene
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CID 154725648
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Frequently Asked Questions

What is the IUPAC name of 8,18-didecyl-3,6,10,13,16,20,23-heptathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaene?
The IUPAC name of 8,18-didecyl-3,6,10,13,16,20,23-heptathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaene (CID 102469841) is 8,18-didecyl-3,6,10,13,16,20,23-heptathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaene.
What is the SMILES notation for 8,18-didecyl-3,6,10,13,16,20,23-heptathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaene?
The canonical SMILES for 8,18-didecyl-3,6,10,13,16,20,23-heptathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaene is CCCCCCCCCCc1csc2c1sc1c2sc2c1sc1c3sc4c(CCCCCCCCCC)csc4c3sc12.
What is the InChIKey of 8,18-didecyl-3,6,10,13,16,20,23-heptathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaene?
The InChIKey is FVCRHAVUDOCBEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44S7/c1-3-5-7-9-11-13-15-17-19-23-21-37-27-25(23)39-31-29(27)41-35-33(31)43-34-32-30(42-36(34)35)28-26(40-32)24(22-38-28)20-18-16-14-12-10-8-6-4-2/h21-22H,3-20H2,1-2H3.
What are the key properties of 8,18-didecyl-3,6,10,13,16,20,23-heptathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaene?
8,18-didecyl-3,6,10,13,16,20,23-heptathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaene has a molecular weight of 701.22 g/mol, XLogP of 16.40, 18 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8,18-didecyl-3,6,10,13,16,20,23-heptathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaene is sourced from PubChem (CID 102469841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).