6,16-dibromo-9,9,19,19-tetra(pentadecyl)-10,20-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaene

C76H128Br2O2S2 — CID 90084927

IUPAC6,16-dibromo-9,9,19,19-tetra(pentadecyl)-10,20-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaene
SMILESCCCCCCCCCCCCCCCC1(CCCCCCCCCCCCCCC)Oc2cc3c(cc2-c2sc(Br)cc21)OC(CCCCCCCCCCCCCCC)(CCCCCCCCCCCCCCC)c1cc(Br)sc1-3
InChIInChI=1S/C76H128Br2O2S2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-75(58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)67-63-71(77)81-73(67)65-62-70-66(61-69(65)79-75)74-68(64-72(78)82-74)76(80-70,59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h61-64H,5-60H2,1-4H3
InChIKeyBHYCYDPRZUUVJD-UHFFFAOYSA-N
MW1297.80 g/mol
LogP29.77
Rot. Bonds56

About 6,16-dibromo-9,9,19,19-tetra(pentadecyl)-10,20-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaene

6,16-dibromo-9,9,19,19-tetra(pentadecyl)-10,20-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaene (PubChem CID 90084927) has the molecular formula C76H128Br2O2S2 and a molecular weight of 1297.80 g/mol. Its IUPAC name is 6,16-dibromo-9,9,19,19-tetra(pentadecyl)-10,20-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaene.

Molecular Properties

Compound Name6,16-dibromo-9,9,19,19-tetra(pentadecyl)-10,20-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaene
PubChem CID90084927
Molecular FormulaC76H128Br2O2S2
Molecular Weight1297.80 g/mol
Exact Mass1294.77
IUPAC Name6,16-dibromo-9,9,19,19-tetra(pentadecyl)-10,20-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaene
SMILESCCCCCCCCCCCCCCCC1(CCCCCCCCCCCCCCC)Oc2cc3c(cc2-c2sc(Br)cc21)OC(CCCCCCCCCCCCCCC)(CCCCCCCCCCCCCCC)c1cc(Br)sc1-3
InChIInChI=1S/C76H128Br2O2S2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-75(58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)67-63-71(77)81-73(67)65-62-70-66(61-69(65)79-75)74-68(64-72(78)82-74)76(80-70,59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h61-64H,5-60H2,1-4H3
InChIKeyBHYCYDPRZUUVJD-UHFFFAOYSA-N
XLogP29.77
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds56
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001297.80
LogP ≤ 529.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6,16-dibromo-9,9,19,19-tetra(pentadecyl)-10,20-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,16-dibromo-9,9,19,19-tetra(pentadecyl)-10,20-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaene?
The IUPAC name of 6,16-dibromo-9,9,19,19-tetra(pentadecyl)-10,20-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaene (CID 90084927) is 6,16-dibromo-9,9,19,19-tetra(pentadecyl)-10,20-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaene.
What is the SMILES notation for 6,16-dibromo-9,9,19,19-tetra(pentadecyl)-10,20-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaene?
The canonical SMILES for 6,16-dibromo-9,9,19,19-tetra(pentadecyl)-10,20-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaene is CCCCCCCCCCCCCCCC1(CCCCCCCCCCCCCCC)Oc2cc3c(cc2-c2sc(Br)cc21)OC(CCCCCCCCCCCCCCC)(CCCCCCCCCCCCCCC)c1cc(Br)sc1-3.
What is the InChIKey of 6,16-dibromo-9,9,19,19-tetra(pentadecyl)-10,20-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaene?
The InChIKey is BHYCYDPRZUUVJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H128Br2O2S2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-75(58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)67-63-71(77)81-73(67)65-62-70-66(61-69(65)79-75)74-68(64-72(78)82-74)76(80-70,59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h61-64H,5-60H2,1-4H3.
What are the key properties of 6,16-dibromo-9,9,19,19-tetra(pentadecyl)-10,20-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaene?
6,16-dibromo-9,9,19,19-tetra(pentadecyl)-10,20-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaene has a molecular weight of 1297.80 g/mol, XLogP of 29.77, 56 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,16-dibromo-9,9,19,19-tetra(pentadecyl)-10,20-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaene is sourced from PubChem (CID 90084927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).