19-dibenzothiophen-4-yl-15-oxa-8,19-diazaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.020,25]heptacosa-1(26),2,4,6,9,11,13,16(27),17,20,22,24-dodecaene

C36H20N2OS — CID 129223581

IUPAC19-dibenzothiophen-4-yl-15-oxa-8,19-diazaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.020,25]heptacosa-1(26),2,4,6,9,11,13,16(27),17,20,22,24-dodecaene
SMILESc1ccc2c(c1)Oc1cc3c(c4ccccc4n3-c3cccc4c3sc3ccccc34)c3c4ccccc4n-2c13
InChIInChI=1S/C36H20N2OS/c1-4-14-25-23(11-1)33-29(37(25)28-17-9-13-22-21-10-3-8-19-32(21)40-36(22)28)20-31-35-34(33)24-12-2-5-15-26(24)38(35)27-16-6-7-18-30(27)39-31/h1-20H
InChIKeyUDYDGTHOJNPECQ-UHFFFAOYSA-N
MW528.64 g/mol
LogP10.35
Rot. Bonds1

About 19-dibenzothiophen-4-yl-15-oxa-8,19-diazaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.020,25]heptacosa-1(26),2,4,6,9,11,13,16(27),17,20,22,24-dodecaene

19-dibenzothiophen-4-yl-15-oxa-8,19-diazaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.020,25]heptacosa-1(26),2,4,6,9,11,13,16(27),17,20,22,24-dodecaene (PubChem CID 129223581) has the molecular formula C36H20N2OS and a molecular weight of 528.64 g/mol. Its IUPAC name is 19-dibenzothiophen-4-yl-15-oxa-8,19-diazaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.020,25]heptacosa-1(26),2,4,6,9,11,13,16(27),17,20,22,24-dodecaene.

Molecular Properties

Compound Name19-dibenzothiophen-4-yl-15-oxa-8,19-diazaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.020,25]heptacosa-1(26),2,4,6,9,11,13,16(27),17,20,22,24-dodecaene
PubChem CID129223581
Molecular FormulaC36H20N2OS
Molecular Weight528.64 g/mol
Exact Mass528.13
IUPAC Name19-dibenzothiophen-4-yl-15-oxa-8,19-diazaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.020,25]heptacosa-1(26),2,4,6,9,11,13,16(27),17,20,22,24-dodecaene
SMILESc1ccc2c(c1)Oc1cc3c(c4ccccc4n3-c3cccc4c3sc3ccccc34)c3c4ccccc4n-2c13
InChIInChI=1S/C36H20N2OS/c1-4-14-25-23(11-1)33-29(37(25)28-17-9-13-22-21-10-3-8-19-32(21)40-36(22)28)20-31-35-34(33)24-12-2-5-15-26(24)38(35)27-16-6-7-18-30(27)39-31/h1-20H
InChIKeyUDYDGTHOJNPECQ-UHFFFAOYSA-N
XLogP10.35
TPSA19.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.64
LogP ≤ 510.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 19-dibenzothiophen-4-yl-15-oxa-8,19-diazaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.020,25]heptacosa-1(26),2,4,6,9,11,13,16(27),17,20,22,24-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 19-dibenzothiophen-4-yl-15-oxa-8,19-diazaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.020,25]heptacosa-1(26),2,4,6,9,11,13,16(27),17,20,22,24-dodecaene?
The IUPAC name of 19-dibenzothiophen-4-yl-15-oxa-8,19-diazaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.020,25]heptacosa-1(26),2,4,6,9,11,13,16(27),17,20,22,24-dodecaene (CID 129223581) is 19-dibenzothiophen-4-yl-15-oxa-8,19-diazaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.020,25]heptacosa-1(26),2,4,6,9,11,13,16(27),17,20,22,24-dodecaene.
What is the SMILES notation for 19-dibenzothiophen-4-yl-15-oxa-8,19-diazaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.020,25]heptacosa-1(26),2,4,6,9,11,13,16(27),17,20,22,24-dodecaene?
The canonical SMILES for 19-dibenzothiophen-4-yl-15-oxa-8,19-diazaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.020,25]heptacosa-1(26),2,4,6,9,11,13,16(27),17,20,22,24-dodecaene is c1ccc2c(c1)Oc1cc3c(c4ccccc4n3-c3cccc4c3sc3ccccc34)c3c4ccccc4n-2c13.
What is the InChIKey of 19-dibenzothiophen-4-yl-15-oxa-8,19-diazaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.020,25]heptacosa-1(26),2,4,6,9,11,13,16(27),17,20,22,24-dodecaene?
The InChIKey is UDYDGTHOJNPECQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H20N2OS/c1-4-14-25-23(11-1)33-29(37(25)28-17-9-13-22-21-10-3-8-19-32(21)40-36(22)28)20-31-35-34(33)24-12-2-5-15-26(24)38(35)27-16-6-7-18-30(27)39-31/h1-20H.
What are the key properties of 19-dibenzothiophen-4-yl-15-oxa-8,19-diazaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.020,25]heptacosa-1(26),2,4,6,9,11,13,16(27),17,20,22,24-dodecaene?
19-dibenzothiophen-4-yl-15-oxa-8,19-diazaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.020,25]heptacosa-1(26),2,4,6,9,11,13,16(27),17,20,22,24-dodecaene has a molecular weight of 528.64 g/mol, XLogP of 10.35, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 19-dibenzothiophen-4-yl-15-oxa-8,19-diazaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.020,25]heptacosa-1(26),2,4,6,9,11,13,16(27),17,20,22,24-dodecaene is sourced from PubChem (CID 129223581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).