20-dibenzofuran-2-yl-17-methyl-10-thia-15,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene

C31H18N2OS — CID 123705195

IUPAC20-dibenzofuran-2-yl-17-methyl-10-thia-15,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
SMILESCc1cnc2c(n1)c(-c1ccc3oc4ccccc4c3c1)cc1cc3c(cc12)sc1ccccc13
InChIInChI=1S/C31H18N2OS/c1-17-16-32-30-23-15-29-25(21-7-3-5-9-28(21)35-29)14-19(23)13-22(31(30)33-17)18-10-11-27-24(12-18)20-6-2-4-8-26(20)34-27/h2-16H,1H3
InChIKeyJDLPYOKVFFXJEC-UHFFFAOYSA-N
MW466.57 g/mol
LogP9.03
Rot. Bonds1

About 20-dibenzofuran-2-yl-17-methyl-10-thia-15,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene

20-dibenzofuran-2-yl-17-methyl-10-thia-15,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene (PubChem CID 123705195) has the molecular formula C31H18N2OS and a molecular weight of 466.57 g/mol. Its IUPAC name is 20-dibenzofuran-2-yl-17-methyl-10-thia-15,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene.

Molecular Properties

Compound Name20-dibenzofuran-2-yl-17-methyl-10-thia-15,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
PubChem CID123705195
Molecular FormulaC31H18N2OS
Molecular Weight466.57 g/mol
Exact Mass466.11
IUPAC Name20-dibenzofuran-2-yl-17-methyl-10-thia-15,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
SMILESCc1cnc2c(n1)c(-c1ccc3oc4ccccc4c3c1)cc1cc3c(cc12)sc1ccccc13
InChIInChI=1S/C31H18N2OS/c1-17-16-32-30-23-15-29-25(21-7-3-5-9-28(21)35-29)14-19(23)13-22(31(30)33-17)18-10-11-27-24(12-18)20-6-2-4-8-26(20)34-27/h2-16H,1H3
InChIKeyJDLPYOKVFFXJEC-UHFFFAOYSA-N
XLogP9.03
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.57
LogP ≤ 59.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 20-dibenzofuran-2-yl-17-methyl-10-thia-15,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?
The IUPAC name of 20-dibenzofuran-2-yl-17-methyl-10-thia-15,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene (CID 123705195) is 20-dibenzofuran-2-yl-17-methyl-10-thia-15,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene.
What is the SMILES notation for 20-dibenzofuran-2-yl-17-methyl-10-thia-15,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?
The canonical SMILES for 20-dibenzofuran-2-yl-17-methyl-10-thia-15,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene is Cc1cnc2c(n1)c(-c1ccc3oc4ccccc4c3c1)cc1cc3c(cc12)sc1ccccc13.
What is the InChIKey of 20-dibenzofuran-2-yl-17-methyl-10-thia-15,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?
The InChIKey is JDLPYOKVFFXJEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H18N2OS/c1-17-16-32-30-23-15-29-25(21-7-3-5-9-28(21)35-29)14-19(23)13-22(31(30)33-17)18-10-11-27-24(12-18)20-6-2-4-8-26(20)34-27/h2-16H,1H3.
What are the key properties of 20-dibenzofuran-2-yl-17-methyl-10-thia-15,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?
20-dibenzofuran-2-yl-17-methyl-10-thia-15,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene has a molecular weight of 466.57 g/mol, XLogP of 9.03, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 20-dibenzofuran-2-yl-17-methyl-10-thia-15,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene is sourced from PubChem (CID 123705195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).