7,19-dibromo-4,4,22,22-tetra(pentadecyl)-3,23-dioxa-8,13,18-trithia-12,14-diazahexacyclo[14.7.0.02,10.05,9.011,15.017,21]tricosa-1(16),2(10),5(9),6,11,14,17(21),19-octaene

C76H126Br2N2O2S3 — CID 90084928

IUPAC7,19-dibromo-4,4,22,22-tetra(pentadecyl)-3,23-dioxa-8,13,18-trithia-12,14-diazahexacyclo[14.7.0.02,10.05,9.011,15.017,21]tricosa-1(16),2(10),5(9),6,11,14,17(21),19-octaene
SMILESCCCCCCCCCCCCCCCC1(CCCCCCCCCCCCCCC)Oc2c3c(c4nsnc4c2-c2sc(Br)cc21)-c1sc(Br)cc1C(CCCCCCCCCCCCCCC)(CCCCCCCCCCCCCCC)O3
InChIInChI=1S/C76H126Br2N2O2S3/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)63-61-65(77)83-73(63)67-69-70(80-85-79-69)68-72(71(67)81-75)82-76(64-62-66(78)84-74(64)68,59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h61-62H,5-60H2,1-4H3
InChIKeyWDLZDDJGQLDTOS-UHFFFAOYSA-N
MW1355.86 g/mol
LogP29.77
Rot. Bonds56

About 7,19-dibromo-4,4,22,22-tetra(pentadecyl)-3,23-dioxa-8,13,18-trithia-12,14-diazahexacyclo[14.7.0.02,10.05,9.011,15.017,21]tricosa-1(16),2(10),5(9),6,11,14,17(21),19-octaene

7,19-dibromo-4,4,22,22-tetra(pentadecyl)-3,23-dioxa-8,13,18-trithia-12,14-diazahexacyclo[14.7.0.02,10.05,9.011,15.017,21]tricosa-1(16),2(10),5(9),6,11,14,17(21),19-octaene (PubChem CID 90084928) has the molecular formula C76H126Br2N2O2S3 and a molecular weight of 1355.86 g/mol. Its IUPAC name is 7,19-dibromo-4,4,22,22-tetra(pentadecyl)-3,23-dioxa-8,13,18-trithia-12,14-diazahexacyclo[14.7.0.02,10.05,9.011,15.017,21]tricosa-1(16),2(10),5(9),6,11,14,17(21),19-octaene.

Molecular Properties

Compound Name7,19-dibromo-4,4,22,22-tetra(pentadecyl)-3,23-dioxa-8,13,18-trithia-12,14-diazahexacyclo[14.7.0.02,10.05,9.011,15.017,21]tricosa-1(16),2(10),5(9),6,11,14,17(21),19-octaene
PubChem CID90084928
Molecular FormulaC76H126Br2N2O2S3
Molecular Weight1355.86 g/mol
Exact Mass1352.73
IUPAC Name7,19-dibromo-4,4,22,22-tetra(pentadecyl)-3,23-dioxa-8,13,18-trithia-12,14-diazahexacyclo[14.7.0.02,10.05,9.011,15.017,21]tricosa-1(16),2(10),5(9),6,11,14,17(21),19-octaene
SMILESCCCCCCCCCCCCCCCC1(CCCCCCCCCCCCCCC)Oc2c3c(c4nsnc4c2-c2sc(Br)cc21)-c1sc(Br)cc1C(CCCCCCCCCCCCCCC)(CCCCCCCCCCCCCCC)O3
InChIInChI=1S/C76H126Br2N2O2S3/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)63-61-65(77)83-73(63)67-69-70(80-85-79-69)68-72(71(67)81-75)82-76(64-62-66(78)84-74(64)68,59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h61-62H,5-60H2,1-4H3
InChIKeyWDLZDDJGQLDTOS-UHFFFAOYSA-N
XLogP29.77
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds56
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001355.86
LogP ≤ 529.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 7,19-dibromo-4,4,22,22-tetra(pentadecyl)-3,23-dioxa-8,13,18-trithia-12,14-diazahexacyclo[14.7.0.02,10.05,9.011,15.017,21]tricosa-1(16),2(10),5(9),6,11,14,17(21),19-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,19-dibromo-4,4,22,22-tetra(pentadecyl)-3,23-dioxa-8,13,18-trithia-12,14-diazahexacyclo[14.7.0.02,10.05,9.011,15.017,21]tricosa-1(16),2(10),5(9),6,11,14,17(21),19-octaene?
The IUPAC name of 7,19-dibromo-4,4,22,22-tetra(pentadecyl)-3,23-dioxa-8,13,18-trithia-12,14-diazahexacyclo[14.7.0.02,10.05,9.011,15.017,21]tricosa-1(16),2(10),5(9),6,11,14,17(21),19-octaene (CID 90084928) is 7,19-dibromo-4,4,22,22-tetra(pentadecyl)-3,23-dioxa-8,13,18-trithia-12,14-diazahexacyclo[14.7.0.02,10.05,9.011,15.017,21]tricosa-1(16),2(10),5(9),6,11,14,17(21),19-octaene.
What is the SMILES notation for 7,19-dibromo-4,4,22,22-tetra(pentadecyl)-3,23-dioxa-8,13,18-trithia-12,14-diazahexacyclo[14.7.0.02,10.05,9.011,15.017,21]tricosa-1(16),2(10),5(9),6,11,14,17(21),19-octaene?
The canonical SMILES for 7,19-dibromo-4,4,22,22-tetra(pentadecyl)-3,23-dioxa-8,13,18-trithia-12,14-diazahexacyclo[14.7.0.02,10.05,9.011,15.017,21]tricosa-1(16),2(10),5(9),6,11,14,17(21),19-octaene is CCCCCCCCCCCCCCCC1(CCCCCCCCCCCCCCC)Oc2c3c(c4nsnc4c2-c2sc(Br)cc21)-c1sc(Br)cc1C(CCCCCCCCCCCCCCC)(CCCCCCCCCCCCCCC)O3.
What is the InChIKey of 7,19-dibromo-4,4,22,22-tetra(pentadecyl)-3,23-dioxa-8,13,18-trithia-12,14-diazahexacyclo[14.7.0.02,10.05,9.011,15.017,21]tricosa-1(16),2(10),5(9),6,11,14,17(21),19-octaene?
The InChIKey is WDLZDDJGQLDTOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H126Br2N2O2S3/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)63-61-65(77)83-73(63)67-69-70(80-85-79-69)68-72(71(67)81-75)82-76(64-62-66(78)84-74(64)68,59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h61-62H,5-60H2,1-4H3.
What are the key properties of 7,19-dibromo-4,4,22,22-tetra(pentadecyl)-3,23-dioxa-8,13,18-trithia-12,14-diazahexacyclo[14.7.0.02,10.05,9.011,15.017,21]tricosa-1(16),2(10),5(9),6,11,14,17(21),19-octaene?
7,19-dibromo-4,4,22,22-tetra(pentadecyl)-3,23-dioxa-8,13,18-trithia-12,14-diazahexacyclo[14.7.0.02,10.05,9.011,15.017,21]tricosa-1(16),2(10),5(9),6,11,14,17(21),19-octaene has a molecular weight of 1355.86 g/mol, XLogP of 29.77, 56 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7,19-dibromo-4,4,22,22-tetra(pentadecyl)-3,23-dioxa-8,13,18-trithia-12,14-diazahexacyclo[14.7.0.02,10.05,9.011,15.017,21]tricosa-1(16),2(10),5(9),6,11,14,17(21),19-octaene is sourced from PubChem (CID 90084928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).