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

C44H26N2OS — CID 137456622

IUPAC14-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-8-phenyl-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene
SMILESc1ccc(-c2cc3oc4nc(-c5cccc(-c6cccc(-c7cccc8c7sc7ccccc78)c6)c5)cnc4c3c3ccccc23)cc1
InChIInChI=1S/C44H26N2OS/c1-2-11-27(12-3-1)37-25-39-41(35-19-5-4-17-33(35)37)42-44(47-39)46-38(26-45-42)31-16-9-14-29(24-31)28-13-8-15-30(23-28)32-20-10-21-36-34-18-6-7-22-40(34)48-43(32)36/h1-26H
InChIKeyTWGGEPHCKMARON-UHFFFAOYSA-N
MW630.77 g/mol
LogP12.57
Rot. Bonds4

About 14-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-8-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]-8-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 137456622) has the molecular formula C44H26N2OS and a molecular weight of 630.77 g/mol. Its IUPAC name is 14-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-8-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]-8-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 CID137456622
Molecular FormulaC44H26N2OS
Molecular Weight630.77 g/mol
Exact Mass630.18
IUPAC Name14-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-8-phenyl-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene
SMILESc1ccc(-c2cc3oc4nc(-c5cccc(-c6cccc(-c7cccc8c7sc7ccccc78)c6)c5)cnc4c3c3ccccc23)cc1
InChIInChI=1S/C44H26N2OS/c1-2-11-27(12-3-1)37-25-39-41(35-19-5-4-17-33(35)37)42-44(47-39)46-38(26-45-42)31-16-9-14-29(24-31)28-13-8-15-30(23-28)32-20-10-21-36-34-18-6-7-22-40(34)48-43(32)36/h1-26H
InChIKeyTWGGEPHCKMARON-UHFFFAOYSA-N
XLogP12.57
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.77
LogP ≤ 512.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 14-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-8-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]-8-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]-8-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 137456622) is 14-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-8-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]-8-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]-8-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 c1ccc(-c2cc3oc4nc(-c5cccc(-c6cccc(-c7cccc8c7sc7ccccc78)c6)c5)cnc4c3c3ccccc23)cc1.
What is the InChIKey of 14-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-8-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 TWGGEPHCKMARON-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N2OS/c1-2-11-27(12-3-1)37-25-39-41(35-19-5-4-17-33(35)37)42-44(47-39)46-38(26-45-42)31-16-9-14-29(24-31)28-13-8-15-30(23-28)32-20-10-21-36-34-18-6-7-22-40(34)48-43(32)36/h1-26H.
What are the key properties of 14-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-8-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]-8-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 630.77 g/mol, XLogP of 12.57, 4 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]-8-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 137456622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).