13,14-dibromo-9,18-dioxa-10lambda6,17lambda6-dithia-11,16-diazapentacyclo[10.6.2.02,7.08,20.015,19]icosa-1(19),2,4,6,8(20),11,13,15-octaene 10,10,17,17-tetraoxide

C14H4Br2N2O6S2 — CID 581020

IUPAC13,14-dibromo-9,18-dioxa-10lambda6,17lambda6-dithia-11,16-diazapentacyclo[10.6.2.02,7.08,20.015,19]icosa-1(19),2,4,6,8(20),11,13,15-octaene 10,10,17,17-tetraoxide
SMILESO=S1(=O)N=c2c(Br)c(Br)c3c4c(c5ccccc5c(c24)O1)OS(=O)(=O)N=3
InChIInChI=1S/C14H4Br2N2O6S2/c15-9-10(16)12-8-7-11(9)17-25(19,20)23-13(7)5-3-1-2-4-6(5)14(8)24-26(21,22)18-12/h1-4H
InChIKeyXZGIXDHDAAHDAM-UHFFFAOYSA-N
MW520.14 g/mol
LogP2.03
Rot. Bonds

About 13,14-dibromo-9,18-dioxa-10lambda6,17lambda6-dithia-11,16-diazapentacyclo[10.6.2.02,7.08,20.015,19]icosa-1(19),2,4,6,8(20),11,13,15-octaene 10,10,17,17-tetraoxide

13,14-dibromo-9,18-dioxa-10lambda6,17lambda6-dithia-11,16-diazapentacyclo[10.6.2.02,7.08,20.015,19]icosa-1(19),2,4,6,8(20),11,13,15-octaene 10,10,17,17-tetraoxide (PubChem CID 581020) has the molecular formula C14H4Br2N2O6S2 and a molecular weight of 520.14 g/mol. Its IUPAC name is 13,14-dibromo-9,18-dioxa-10lambda6,17lambda6-dithia-11,16-diazapentacyclo[10.6.2.02,7.08,20.015,19]icosa-1(19),2,4,6,8(20),11,13,15-octaene 10,10,17,17-tetraoxide.

Molecular Properties

Compound Name13,14-dibromo-9,18-dioxa-10lambda6,17lambda6-dithia-11,16-diazapentacyclo[10.6.2.02,7.08,20.015,19]icosa-1(19),2,4,6,8(20),11,13,15-octaene 10,10,17,17-tetraoxide
PubChem CID581020
Molecular FormulaC14H4Br2N2O6S2
Molecular Weight520.14 g/mol
Exact Mass517.79
IUPAC Name13,14-dibromo-9,18-dioxa-10lambda6,17lambda6-dithia-11,16-diazapentacyclo[10.6.2.02,7.08,20.015,19]icosa-1(19),2,4,6,8(20),11,13,15-octaene 10,10,17,17-tetraoxide
SMILESO=S1(=O)N=c2c(Br)c(Br)c3c4c(c5ccccc5c(c24)O1)OS(=O)(=O)N=3
InChIInChI=1S/C14H4Br2N2O6S2/c15-9-10(16)12-8-7-11(9)17-25(19,20)23-13(7)5-3-1-2-4-6(5)14(8)24-26(21,22)18-12/h1-4H
InChIKeyXZGIXDHDAAHDAM-UHFFFAOYSA-N
XLogP2.03
TPSA111.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.14
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 13,14-dibromo-9,18-dioxa-10lambda6,17lambda6-dithia-11,16-diazapentacyclo[10.6.2.02,7.08,20.015,19]icosa-1(19),2,4,6,8(20),11,13,15-octaene 10,10,17,17-tetraoxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13,14-dibromo-9,18-dioxa-10lambda6,17lambda6-dithia-11,16-diazapentacyclo[10.6.2.02,7.08,20.015,19]icosa-1(19),2,4,6,8(20),11,13,15-octaene 10,10,17,17-tetraoxide?
The IUPAC name of 13,14-dibromo-9,18-dioxa-10lambda6,17lambda6-dithia-11,16-diazapentacyclo[10.6.2.02,7.08,20.015,19]icosa-1(19),2,4,6,8(20),11,13,15-octaene 10,10,17,17-tetraoxide (CID 581020) is 13,14-dibromo-9,18-dioxa-10lambda6,17lambda6-dithia-11,16-diazapentacyclo[10.6.2.02,7.08,20.015,19]icosa-1(19),2,4,6,8(20),11,13,15-octaene 10,10,17,17-tetraoxide.
What is the SMILES notation for 13,14-dibromo-9,18-dioxa-10lambda6,17lambda6-dithia-11,16-diazapentacyclo[10.6.2.02,7.08,20.015,19]icosa-1(19),2,4,6,8(20),11,13,15-octaene 10,10,17,17-tetraoxide?
The canonical SMILES for 13,14-dibromo-9,18-dioxa-10lambda6,17lambda6-dithia-11,16-diazapentacyclo[10.6.2.02,7.08,20.015,19]icosa-1(19),2,4,6,8(20),11,13,15-octaene 10,10,17,17-tetraoxide is O=S1(=O)N=c2c(Br)c(Br)c3c4c(c5ccccc5c(c24)O1)OS(=O)(=O)N=3.
What is the InChIKey of 13,14-dibromo-9,18-dioxa-10lambda6,17lambda6-dithia-11,16-diazapentacyclo[10.6.2.02,7.08,20.015,19]icosa-1(19),2,4,6,8(20),11,13,15-octaene 10,10,17,17-tetraoxide?
The InChIKey is XZGIXDHDAAHDAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H4Br2N2O6S2/c15-9-10(16)12-8-7-11(9)17-25(19,20)23-13(7)5-3-1-2-4-6(5)14(8)24-26(21,22)18-12/h1-4H.
What are the key properties of 13,14-dibromo-9,18-dioxa-10lambda6,17lambda6-dithia-11,16-diazapentacyclo[10.6.2.02,7.08,20.015,19]icosa-1(19),2,4,6,8(20),11,13,15-octaene 10,10,17,17-tetraoxide?
13,14-dibromo-9,18-dioxa-10lambda6,17lambda6-dithia-11,16-diazapentacyclo[10.6.2.02,7.08,20.015,19]icosa-1(19),2,4,6,8(20),11,13,15-octaene 10,10,17,17-tetraoxide has a molecular weight of 520.14 g/mol, XLogP of 2.03, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13,14-dibromo-9,18-dioxa-10lambda6,17lambda6-dithia-11,16-diazapentacyclo[10.6.2.02,7.08,20.015,19]icosa-1(19),2,4,6,8(20),11,13,15-octaene 10,10,17,17-tetraoxide is sourced from PubChem (CID 581020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).