3,4,13,16-tetrabromo-14,15-didecoxy-5,8-dithiatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,6,9,11,13,15-heptaene

C34H44Br4O2S2 — CID 102488090

IUPAC3,4,13,16-tetrabromo-14,15-didecoxy-5,8-dithiatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,6,9,11,13,15-heptaene
SMILESCCCCCCCCCCOc1c(OCCCCCCCCCC)c(Br)c2c(c1Br)c1ccsc1c1sc(Br)c(Br)c12
InChIInChI=1S/C34H44Br4O2S2/c1-3-5-7-9-11-13-15-17-20-39-30-27(35)24-23-19-22-41-32(23)33-26(29(37)34(38)42-33)25(24)28(36)31(30)40-21-18-16-14-12-10-8-6-4-2/h19,22H,3-18,20-21H2,1-2H3
InChIKeyQWPSOTCFZLXPQX-UHFFFAOYSA-N
MW868.47 g/mol
LogP15.36
Rot. Bonds20

About 3,4,13,16-tetrabromo-14,15-didecoxy-5,8-dithiatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,6,9,11,13,15-heptaene

3,4,13,16-tetrabromo-14,15-didecoxy-5,8-dithiatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,6,9,11,13,15-heptaene (PubChem CID 102488090) has the molecular formula C34H44Br4O2S2 and a molecular weight of 868.47 g/mol. Its IUPAC name is 3,4,13,16-tetrabromo-14,15-didecoxy-5,8-dithiatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,6,9,11,13,15-heptaene.

Molecular Properties

Compound Name3,4,13,16-tetrabromo-14,15-didecoxy-5,8-dithiatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,6,9,11,13,15-heptaene
PubChem CID102488090
Molecular FormulaC34H44Br4O2S2
Molecular Weight868.47 g/mol
Exact Mass863.95
IUPAC Name3,4,13,16-tetrabromo-14,15-didecoxy-5,8-dithiatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,6,9,11,13,15-heptaene
SMILESCCCCCCCCCCOc1c(OCCCCCCCCCC)c(Br)c2c(c1Br)c1ccsc1c1sc(Br)c(Br)c12
InChIInChI=1S/C34H44Br4O2S2/c1-3-5-7-9-11-13-15-17-20-39-30-27(35)24-23-19-22-41-32(23)33-26(29(37)34(38)42-33)25(24)28(36)31(30)40-21-18-16-14-12-10-8-6-4-2/h19,22H,3-18,20-21H2,1-2H3
InChIKeyQWPSOTCFZLXPQX-UHFFFAOYSA-N
XLogP15.36
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500868.47
LogP ≤ 515.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3,4,13,16-tetrabromo-14,15-didecoxy-5,8-dithiatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,6,9,11,13,15-heptaene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3,4,13,16-tetrabromo-14,15-didecoxy-5,8-dithiatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,6,9,11,13,15-heptaene?
The IUPAC name of 3,4,13,16-tetrabromo-14,15-didecoxy-5,8-dithiatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,6,9,11,13,15-heptaene (CID 102488090) is 3,4,13,16-tetrabromo-14,15-didecoxy-5,8-dithiatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,6,9,11,13,15-heptaene.
What is the SMILES notation for 3,4,13,16-tetrabromo-14,15-didecoxy-5,8-dithiatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,6,9,11,13,15-heptaene?
The canonical SMILES for 3,4,13,16-tetrabromo-14,15-didecoxy-5,8-dithiatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,6,9,11,13,15-heptaene is CCCCCCCCCCOc1c(OCCCCCCCCCC)c(Br)c2c(c1Br)c1ccsc1c1sc(Br)c(Br)c12.
What is the InChIKey of 3,4,13,16-tetrabromo-14,15-didecoxy-5,8-dithiatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,6,9,11,13,15-heptaene?
The InChIKey is QWPSOTCFZLXPQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44Br4O2S2/c1-3-5-7-9-11-13-15-17-20-39-30-27(35)24-23-19-22-41-32(23)33-26(29(37)34(38)42-33)25(24)28(36)31(30)40-21-18-16-14-12-10-8-6-4-2/h19,22H,3-18,20-21H2,1-2H3.
What are the key properties of 3,4,13,16-tetrabromo-14,15-didecoxy-5,8-dithiatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,6,9,11,13,15-heptaene?
3,4,13,16-tetrabromo-14,15-didecoxy-5,8-dithiatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,6,9,11,13,15-heptaene has a molecular weight of 868.47 g/mol, XLogP of 15.36, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,13,16-tetrabromo-14,15-didecoxy-5,8-dithiatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,6,9,11,13,15-heptaene is sourced from PubChem (CID 102488090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).