14-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene

C38H22N2OS — CID 137442455

IUPAC14-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene
SMILESc1cc(-c2cccc(-c3cccc4c3sc3ccccc34)c2)cc(-c2cnc3c(n2)oc2ccc4ccccc4c23)c1
InChIInChI=1S/C38H22N2OS/c1-2-13-28-23(8-1)18-19-33-35(28)36-38(41-33)40-32(22-39-36)27-12-6-10-25(21-27)24-9-5-11-26(20-24)29-15-7-16-31-30-14-3-4-17-34(30)42-37(29)31/h1-22H
InChIKeyIHDSUIBHMRZZQJ-UHFFFAOYSA-N
MW554.67 g/mol
LogP10.90
Rot. Bonds3

About 14-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene

14-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene (PubChem CID 137442455) has the molecular formula C38H22N2OS and a molecular weight of 554.67 g/mol. Its IUPAC name is 14-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene.

Molecular Properties

Compound Name14-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene
PubChem CID137442455
Molecular FormulaC38H22N2OS
Molecular Weight554.67 g/mol
Exact Mass554.15
IUPAC Name14-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene
SMILESc1cc(-c2cccc(-c3cccc4c3sc3ccccc34)c2)cc(-c2cnc3c(n2)oc2ccc4ccccc4c23)c1
InChIInChI=1S/C38H22N2OS/c1-2-13-28-23(8-1)18-19-33-35(28)36-38(41-33)40-32(22-39-36)27-12-6-10-25(21-27)24-9-5-11-26(20-24)29-15-7-16-31-30-14-3-4-17-34(30)42-37(29)31/h1-22H
InChIKeyIHDSUIBHMRZZQJ-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 14-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene?
The IUPAC name of 14-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene (CID 137442455) is 14-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene.
What is the SMILES notation for 14-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene?
The canonical SMILES for 14-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene is c1cc(-c2cccc(-c3cccc4c3sc3ccccc34)c2)cc(-c2cnc3c(n2)oc2ccc4ccccc4c23)c1.
What is the InChIKey of 14-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene?
The InChIKey is IHDSUIBHMRZZQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H22N2OS/c1-2-13-28-23(8-1)18-19-33-35(28)36-38(41-33)40-32(22-39-36)27-12-6-10-25(21-27)24-9-5-11-26(20-24)29-15-7-16-31-30-14-3-4-17-34(30)42-37(29)31/h1-22H.
What are the key properties of 14-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene?
14-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-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 14-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene is sourced from PubChem (CID 137442455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).