12-(4-dibenzofuran-4-ylphenyl)-2λ6-thia-1,3,10,12,14-pentazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-4,6,8,10,13,15,17,19-octaene 2,2-dioxide

C32H19N5O3S — CID 171545448

IUPAC12-(4-dibenzofuran-4-ylphenyl)-2λ6-thia-1,3,10,12,14-pentazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-4,6,8,10,13,15,17,19-octaene 2,2-dioxide
SMILESO=S1(=O)n2c(nc3ccccc32)N(c2ccc(-c3cccc4c3oc3ccccc34)cc2)c2nc3ccccc3n21
InChIInChI=1S/C32H19N5O3S/c38-41(39)36-27-13-4-2-11-25(27)33-31(36)35(32-34-26-12-3-5-14-28(26)37(32)41)21-18-16-20(17-19-21)22-9-7-10-24-23-8-1-6-15-29(23)40-30(22)24/h1-19H
InChIKeySEZFIUGRMSQKAB-UHFFFAOYSA-N
MW553.60 g/mol
LogP7.38
Rot. Bonds2

About 12-(4-dibenzofuran-4-ylphenyl)-2λ6-thia-1,3,10,12,14-pentazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-4,6,8,10,13,15,17,19-octaene 2,2-dioxide

12-(4-dibenzofuran-4-ylphenyl)-2λ6-thia-1,3,10,12,14-pentazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-4,6,8,10,13,15,17,19-octaene 2,2-dioxide (PubChem CID 171545448) has the molecular formula C32H19N5O3S and a molecular weight of 553.60 g/mol. Its IUPAC name is 12-(4-dibenzofuran-4-ylphenyl)-2λ6-thia-1,3,10,12,14-pentazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-4,6,8,10,13,15,17,19-octaene 2,2-dioxide.

Molecular Properties

Compound Name12-(4-dibenzofuran-4-ylphenyl)-2λ6-thia-1,3,10,12,14-pentazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-4,6,8,10,13,15,17,19-octaene 2,2-dioxide
PubChem CID171545448
Molecular FormulaC32H19N5O3S
Molecular Weight553.60 g/mol
Exact Mass553.12
IUPAC Name12-(4-dibenzofuran-4-ylphenyl)-2λ6-thia-1,3,10,12,14-pentazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-4,6,8,10,13,15,17,19-octaene 2,2-dioxide
SMILESO=S1(=O)n2c(nc3ccccc32)N(c2ccc(-c3cccc4c3oc3ccccc34)cc2)c2nc3ccccc3n21
InChIInChI=1S/C32H19N5O3S/c38-41(39)36-27-13-4-2-11-25(27)33-31(36)35(32-34-26-12-3-5-14-28(26)37(32)41)21-18-16-20(17-19-21)22-9-7-10-24-23-8-1-6-15-29(23)40-30(22)24/h1-19H
InChIKeySEZFIUGRMSQKAB-UHFFFAOYSA-N
XLogP7.38
TPSA86.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.60
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 12-(4-dibenzofuran-4-ylphenyl)-2λ6-thia-1,3,10,12,14-pentazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-4,6,8,10,13,15,17,19-octaene 2,2-dioxide with MolForge

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Related Compounds

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CID 90049874
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Frequently Asked Questions

What is the IUPAC name of 12-(4-dibenzofuran-4-ylphenyl)-2λ6-thia-1,3,10,12,14-pentazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-4,6,8,10,13,15,17,19-octaene 2,2-dioxide?
The IUPAC name of 12-(4-dibenzofuran-4-ylphenyl)-2λ6-thia-1,3,10,12,14-pentazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-4,6,8,10,13,15,17,19-octaene 2,2-dioxide (CID 171545448) is 12-(4-dibenzofuran-4-ylphenyl)-2λ6-thia-1,3,10,12,14-pentazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-4,6,8,10,13,15,17,19-octaene 2,2-dioxide.
What is the SMILES notation for 12-(4-dibenzofuran-4-ylphenyl)-2λ6-thia-1,3,10,12,14-pentazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-4,6,8,10,13,15,17,19-octaene 2,2-dioxide?
The canonical SMILES for 12-(4-dibenzofuran-4-ylphenyl)-2λ6-thia-1,3,10,12,14-pentazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-4,6,8,10,13,15,17,19-octaene 2,2-dioxide is O=S1(=O)n2c(nc3ccccc32)N(c2ccc(-c3cccc4c3oc3ccccc34)cc2)c2nc3ccccc3n21.
What is the InChIKey of 12-(4-dibenzofuran-4-ylphenyl)-2λ6-thia-1,3,10,12,14-pentazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-4,6,8,10,13,15,17,19-octaene 2,2-dioxide?
The InChIKey is SEZFIUGRMSQKAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H19N5O3S/c38-41(39)36-27-13-4-2-11-25(27)33-31(36)35(32-34-26-12-3-5-14-28(26)37(32)41)21-18-16-20(17-19-21)22-9-7-10-24-23-8-1-6-15-29(23)40-30(22)24/h1-19H.
What are the key properties of 12-(4-dibenzofuran-4-ylphenyl)-2λ6-thia-1,3,10,12,14-pentazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-4,6,8,10,13,15,17,19-octaene 2,2-dioxide?
12-(4-dibenzofuran-4-ylphenyl)-2λ6-thia-1,3,10,12,14-pentazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-4,6,8,10,13,15,17,19-octaene 2,2-dioxide has a molecular weight of 553.60 g/mol, XLogP of 7.38, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4-dibenzofuran-4-ylphenyl)-2λ6-thia-1,3,10,12,14-pentazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-4,6,8,10,13,15,17,19-octaene 2,2-dioxide is sourced from PubChem (CID 171545448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).