13-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]-17-oxa-12,15-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene

C38H22N2OS — CID 137456814

IUPAC13-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]-17-oxa-12,15-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene
SMILESc1cc(-c2ccc(-c3cccc4c3sc3ccccc34)cc2)cc(-c2cnc3oc4cc5ccccc5cc4c3n2)c1
InChIInChI=1S/C38H22N2OS/c1-2-8-27-21-34-32(20-26(27)7-1)36-38(41-34)39-22-33(40-36)28-10-5-9-25(19-28)23-15-17-24(18-16-23)29-12-6-13-31-30-11-3-4-14-35(30)42-37(29)31/h1-22H
InChIKeyROQLJCFGYYNKGU-UHFFFAOYSA-N
MW554.67 g/mol
LogP10.90
Rot. Bonds3

About 13-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]-17-oxa-12,15-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene

13-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]-17-oxa-12,15-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene (PubChem CID 137456814) has the molecular formula C38H22N2OS and a molecular weight of 554.67 g/mol. Its IUPAC name is 13-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]-17-oxa-12,15-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene.

Molecular Properties

Compound Name13-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]-17-oxa-12,15-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene
PubChem CID137456814
Molecular FormulaC38H22N2OS
Molecular Weight554.67 g/mol
Exact Mass554.15
IUPAC Name13-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]-17-oxa-12,15-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene
SMILESc1cc(-c2ccc(-c3cccc4c3sc3ccccc34)cc2)cc(-c2cnc3oc4cc5ccccc5cc4c3n2)c1
InChIInChI=1S/C38H22N2OS/c1-2-8-27-21-34-32(20-26(27)7-1)36-38(41-34)39-22-33(40-36)28-10-5-9-25(19-28)23-15-17-24(18-16-23)29-12-6-13-31-30-11-3-4-14-35(30)42-37(29)31/h1-22H
InChIKeyROQLJCFGYYNKGU-UHFFFAOYSA-N
XLogP10.90
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.67
LogP ≤ 510.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 13-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]-17-oxa-12,15-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]-17-oxa-12,15-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene?
The IUPAC name of 13-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]-17-oxa-12,15-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene (CID 137456814) is 13-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]-17-oxa-12,15-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene.
What is the SMILES notation for 13-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]-17-oxa-12,15-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene?
The canonical SMILES for 13-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]-17-oxa-12,15-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene is c1cc(-c2ccc(-c3cccc4c3sc3ccccc34)cc2)cc(-c2cnc3oc4cc5ccccc5cc4c3n2)c1.
What is the InChIKey of 13-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]-17-oxa-12,15-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene?
The InChIKey is ROQLJCFGYYNKGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H22N2OS/c1-2-8-27-21-34-32(20-26(27)7-1)36-38(41-34)39-22-33(40-36)28-10-5-9-25(19-28)23-15-17-24(18-16-23)29-12-6-13-31-30-11-3-4-14-35(30)42-37(29)31/h1-22H.
What are the key properties of 13-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]-17-oxa-12,15-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene?
13-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]-17-oxa-12,15-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene has a molecular weight of 554.67 g/mol, XLogP of 10.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]-17-oxa-12,15-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene is sourced from PubChem (CID 137456814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).