6,15-dibromo-2,11-bis(2-hexyldecoxy)-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

C46H68Br2O2S4 — CID 122369642

IUPAC6,15-dibromo-2,11-bis(2-hexyldecoxy)-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
SMILESCCCCCCCCC(CCCCCC)COc1c2sc3cc(Br)sc3c2c(OCC(CCCCCC)CCCCCCCC)c2sc3cc(Br)sc3c12
InChIInChI=1S/C46H68Br2O2S4/c1-5-9-13-17-19-23-27-33(25-21-15-11-7-3)31-49-41-39-43-35(29-37(47)53-43)52-46(39)42(40-44-36(51-45(40)41)30-38(48)54-44)50-32-34(26-22-16-12-8-4)28-24-20-18-14-10-6-2/h29-30,33-34H,5-28,31-32H2,1-4H3
InChIKeyBIQLSZSIHLJJJB-UHFFFAOYSA-N
MW941.12 g/mol
LogP19.50
Rot. Bonds30

About 6,15-dibromo-2,11-bis(2-hexyldecoxy)-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

6,15-dibromo-2,11-bis(2-hexyldecoxy)-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 122369642) has the molecular formula C46H68Br2O2S4 and a molecular weight of 941.12 g/mol. Its IUPAC name is 6,15-dibromo-2,11-bis(2-hexyldecoxy)-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 Name6,15-dibromo-2,11-bis(2-hexyldecoxy)-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 CID122369642
Molecular FormulaC46H68Br2O2S4
Molecular Weight941.12 g/mol
Exact Mass938.25
IUPAC Name6,15-dibromo-2,11-bis(2-hexyldecoxy)-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
SMILESCCCCCCCCC(CCCCCC)COc1c2sc3cc(Br)sc3c2c(OCC(CCCCCC)CCCCCCCC)c2sc3cc(Br)sc3c12
InChIInChI=1S/C46H68Br2O2S4/c1-5-9-13-17-19-23-27-33(25-21-15-11-7-3)31-49-41-39-43-35(29-37(47)53-43)52-46(39)42(40-44-36(51-45(40)41)30-38(48)54-44)50-32-34(26-22-16-12-8-4)28-24-20-18-14-10-6-2/h29-30,33-34H,5-28,31-32H2,1-4H3
InChIKeyBIQLSZSIHLJJJB-UHFFFAOYSA-N
XLogP19.50
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds30
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500941.12
LogP ≤ 519.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6,15-dibromo-2,11-bis(2-hexyldecoxy)-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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Frequently Asked Questions

What is the IUPAC name of 6,15-dibromo-2,11-bis(2-hexyldecoxy)-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 6,15-dibromo-2,11-bis(2-hexyldecoxy)-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 122369642) is 6,15-dibromo-2,11-bis(2-hexyldecoxy)-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 6,15-dibromo-2,11-bis(2-hexyldecoxy)-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 6,15-dibromo-2,11-bis(2-hexyldecoxy)-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 CCCCCCCCC(CCCCCC)COc1c2sc3cc(Br)sc3c2c(OCC(CCCCCC)CCCCCCCC)c2sc3cc(Br)sc3c12.
What is the InChIKey of 6,15-dibromo-2,11-bis(2-hexyldecoxy)-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 BIQLSZSIHLJJJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H68Br2O2S4/c1-5-9-13-17-19-23-27-33(25-21-15-11-7-3)31-49-41-39-43-35(29-37(47)53-43)52-46(39)42(40-44-36(51-45(40)41)30-38(48)54-44)50-32-34(26-22-16-12-8-4)28-24-20-18-14-10-6-2/h29-30,33-34H,5-28,31-32H2,1-4H3.
What are the key properties of 6,15-dibromo-2,11-bis(2-hexyldecoxy)-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?
6,15-dibromo-2,11-bis(2-hexyldecoxy)-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 941.12 g/mol, XLogP of 19.50, 30 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,15-dibromo-2,11-bis(2-hexyldecoxy)-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 122369642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).