4,11-dibromo-17,19-di(dibenzofuran-4-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene

C42H20Br2N2O2S — CID 155760822

IUPAC4,11-dibromo-17,19-di(dibenzofuran-4-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene
SMILESBrc1ccc2c3ccc(Br)cc3c3nc4c(-c5cccc6c5oc5ccccc56)sc(-c5cccc6c5oc5ccccc56)c4nc3c2c1
InChIInChI=1S/C42H20Br2N2O2S/c43-21-15-17-23-24-18-16-22(44)20-32(24)36-35(31(23)19-21)45-37-38(46-36)42(30-12-6-10-28-26-8-2-4-14-34(26)48-40(28)30)49-41(37)29-11-5-9-27-25-7-1-3-13-33(25)47-39(27)29/h1-20H
InChIKeyZGWUSZDLBYTREX-UHFFFAOYSA-N
MW776.51 g/mol
LogP13.81
Rot. Bonds2

About 4,11-dibromo-17,19-di(dibenzofuran-4-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene

4,11-dibromo-17,19-di(dibenzofuran-4-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene (PubChem CID 155760822) has the molecular formula C42H20Br2N2O2S and a molecular weight of 776.51 g/mol. Its IUPAC name is 4,11-dibromo-17,19-di(dibenzofuran-4-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene.

Molecular Properties

Compound Name4,11-dibromo-17,19-di(dibenzofuran-4-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene
PubChem CID155760822
Molecular FormulaC42H20Br2N2O2S
Molecular Weight776.51 g/mol
Exact Mass773.96
IUPAC Name4,11-dibromo-17,19-di(dibenzofuran-4-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene
SMILESBrc1ccc2c3ccc(Br)cc3c3nc4c(-c5cccc6c5oc5ccccc56)sc(-c5cccc6c5oc5ccccc56)c4nc3c2c1
InChIInChI=1S/C42H20Br2N2O2S/c43-21-15-17-23-24-18-16-22(44)20-32(24)36-35(31(23)19-21)45-37-38(46-36)42(30-12-6-10-28-26-8-2-4-14-34(26)48-40(28)30)49-41(37)29-11-5-9-27-25-7-1-3-13-33(25)47-39(27)29/h1-20H
InChIKeyZGWUSZDLBYTREX-UHFFFAOYSA-N
XLogP13.81
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.51
LogP ≤ 513.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4,11-dibromo-17,19-di(dibenzofuran-4-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,11-dibromo-17,19-di(dibenzofuran-4-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene?
The IUPAC name of 4,11-dibromo-17,19-di(dibenzofuran-4-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene (CID 155760822) is 4,11-dibromo-17,19-di(dibenzofuran-4-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene.
What is the SMILES notation for 4,11-dibromo-17,19-di(dibenzofuran-4-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene?
The canonical SMILES for 4,11-dibromo-17,19-di(dibenzofuran-4-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene is Brc1ccc2c3ccc(Br)cc3c3nc4c(-c5cccc6c5oc5ccccc56)sc(-c5cccc6c5oc5ccccc56)c4nc3c2c1.
What is the InChIKey of 4,11-dibromo-17,19-di(dibenzofuran-4-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene?
The InChIKey is ZGWUSZDLBYTREX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H20Br2N2O2S/c43-21-15-17-23-24-18-16-22(44)20-32(24)36-35(31(23)19-21)45-37-38(46-36)42(30-12-6-10-28-26-8-2-4-14-34(26)48-40(28)30)49-41(37)29-11-5-9-27-25-7-1-3-13-33(25)47-39(27)29/h1-20H.
What are the key properties of 4,11-dibromo-17,19-di(dibenzofuran-4-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene?
4,11-dibromo-17,19-di(dibenzofuran-4-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene has a molecular weight of 776.51 g/mol, XLogP of 13.81, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,11-dibromo-17,19-di(dibenzofuran-4-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene is sourced from PubChem (CID 155760822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).