5,22-dibromo-13,14-diheptyl-7,9,11,16,18,20-hexathiaheptacyclo[13.9.0.02,12.03,10.04,8.017,24.019,23]tetracosa-1(15),2(12),3(10),4(8),5,13,17(24),19(23),21-nonaene

C32H32Br2S6 — CID 102215344

IUPAC5,22-dibromo-13,14-diheptyl-7,9,11,16,18,20-hexathiaheptacyclo[13.9.0.02,12.03,10.04,8.017,24.019,23]tetracosa-1(15),2(12),3(10),4(8),5,13,17(24),19(23),21-nonaene
SMILESCCCCCCCc1c(CCCCCCC)c2sc3sc4scc(Br)c4c3c2c2c1sc1sc3scc(Br)c3c12
InChIInChI=1S/C32H32Br2S6/c1-3-5-7-9-11-13-17-18(14-12-10-8-6-4-2)28-24(26-22-20(34)16-36-30(22)40-32(26)38-28)23-25-21-19(33)15-35-29(21)39-31(25)37-27(17)23/h15-16H,3-14H2,1-2H3
InChIKeyKMWWNSBIFSZYPT-UHFFFAOYSA-N
MW768.82 g/mol
LogP15.53
Rot. Bonds12

About 5,22-dibromo-13,14-diheptyl-7,9,11,16,18,20-hexathiaheptacyclo[13.9.0.02,12.03,10.04,8.017,24.019,23]tetracosa-1(15),2(12),3(10),4(8),5,13,17(24),19(23),21-nonaene

5,22-dibromo-13,14-diheptyl-7,9,11,16,18,20-hexathiaheptacyclo[13.9.0.02,12.03,10.04,8.017,24.019,23]tetracosa-1(15),2(12),3(10),4(8),5,13,17(24),19(23),21-nonaene (PubChem CID 102215344) has the molecular formula C32H32Br2S6 and a molecular weight of 768.82 g/mol. Its IUPAC name is 5,22-dibromo-13,14-diheptyl-7,9,11,16,18,20-hexathiaheptacyclo[13.9.0.02,12.03,10.04,8.017,24.019,23]tetracosa-1(15),2(12),3(10),4(8),5,13,17(24),19(23),21-nonaene.

Molecular Properties

Compound Name5,22-dibromo-13,14-diheptyl-7,9,11,16,18,20-hexathiaheptacyclo[13.9.0.02,12.03,10.04,8.017,24.019,23]tetracosa-1(15),2(12),3(10),4(8),5,13,17(24),19(23),21-nonaene
PubChem CID102215344
Molecular FormulaC32H32Br2S6
Molecular Weight768.82 g/mol
Exact Mass765.92
IUPAC Name5,22-dibromo-13,14-diheptyl-7,9,11,16,18,20-hexathiaheptacyclo[13.9.0.02,12.03,10.04,8.017,24.019,23]tetracosa-1(15),2(12),3(10),4(8),5,13,17(24),19(23),21-nonaene
SMILESCCCCCCCc1c(CCCCCCC)c2sc3sc4scc(Br)c4c3c2c2c1sc1sc3scc(Br)c3c12
InChIInChI=1S/C32H32Br2S6/c1-3-5-7-9-11-13-17-18(14-12-10-8-6-4-2)28-24(26-22-20(34)16-36-30(22)40-32(26)38-28)23-25-21-19(33)15-35-29(21)39-31(25)37-27(17)23/h15-16H,3-14H2,1-2H3
InChIKeyKMWWNSBIFSZYPT-UHFFFAOYSA-N
XLogP15.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.82
LogP ≤ 515.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5,22-dibromo-13,14-diheptyl-7,9,11,16,18,20-hexathiaheptacyclo[13.9.0.02,12.03,10.04,8.017,24.019,23]tetracosa-1(15),2(12),3(10),4(8),5,13,17(24),19(23),21-nonaene with MolForge

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Related Compounds

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CID 130376549
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2,6-dibromo-4,8-didecylthieno[2,3-f][1]benzothiole
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CID 140749735
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3,6-dihexyl-2,5-dimethylthieno[3,2-b]thiophene
CID 59265645
4,5-diheptyl-[1,3]thiazolo[4,5-g][1,3]benzothiazole
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Frequently Asked Questions

What is the IUPAC name of 5,22-dibromo-13,14-diheptyl-7,9,11,16,18,20-hexathiaheptacyclo[13.9.0.02,12.03,10.04,8.017,24.019,23]tetracosa-1(15),2(12),3(10),4(8),5,13,17(24),19(23),21-nonaene?
The IUPAC name of 5,22-dibromo-13,14-diheptyl-7,9,11,16,18,20-hexathiaheptacyclo[13.9.0.02,12.03,10.04,8.017,24.019,23]tetracosa-1(15),2(12),3(10),4(8),5,13,17(24),19(23),21-nonaene (CID 102215344) is 5,22-dibromo-13,14-diheptyl-7,9,11,16,18,20-hexathiaheptacyclo[13.9.0.02,12.03,10.04,8.017,24.019,23]tetracosa-1(15),2(12),3(10),4(8),5,13,17(24),19(23),21-nonaene.
What is the SMILES notation for 5,22-dibromo-13,14-diheptyl-7,9,11,16,18,20-hexathiaheptacyclo[13.9.0.02,12.03,10.04,8.017,24.019,23]tetracosa-1(15),2(12),3(10),4(8),5,13,17(24),19(23),21-nonaene?
The canonical SMILES for 5,22-dibromo-13,14-diheptyl-7,9,11,16,18,20-hexathiaheptacyclo[13.9.0.02,12.03,10.04,8.017,24.019,23]tetracosa-1(15),2(12),3(10),4(8),5,13,17(24),19(23),21-nonaene is CCCCCCCc1c(CCCCCCC)c2sc3sc4scc(Br)c4c3c2c2c1sc1sc3scc(Br)c3c12.
What is the InChIKey of 5,22-dibromo-13,14-diheptyl-7,9,11,16,18,20-hexathiaheptacyclo[13.9.0.02,12.03,10.04,8.017,24.019,23]tetracosa-1(15),2(12),3(10),4(8),5,13,17(24),19(23),21-nonaene?
The InChIKey is KMWWNSBIFSZYPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32Br2S6/c1-3-5-7-9-11-13-17-18(14-12-10-8-6-4-2)28-24(26-22-20(34)16-36-30(22)40-32(26)38-28)23-25-21-19(33)15-35-29(21)39-31(25)37-27(17)23/h15-16H,3-14H2,1-2H3.
What are the key properties of 5,22-dibromo-13,14-diheptyl-7,9,11,16,18,20-hexathiaheptacyclo[13.9.0.02,12.03,10.04,8.017,24.019,23]tetracosa-1(15),2(12),3(10),4(8),5,13,17(24),19(23),21-nonaene?
5,22-dibromo-13,14-diheptyl-7,9,11,16,18,20-hexathiaheptacyclo[13.9.0.02,12.03,10.04,8.017,24.019,23]tetracosa-1(15),2(12),3(10),4(8),5,13,17(24),19(23),21-nonaene has a molecular weight of 768.82 g/mol, XLogP of 15.53, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,22-dibromo-13,14-diheptyl-7,9,11,16,18,20-hexathiaheptacyclo[13.9.0.02,12.03,10.04,8.017,24.019,23]tetracosa-1(15),2(12),3(10),4(8),5,13,17(24),19(23),21-nonaene is sourced from PubChem (CID 102215344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).