13-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-6-phenyl-17-oxa-12,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene

C44H26N2OS — CID 155396498

IUPAC13-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-6-phenyl-17-oxa-12,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene
SMILESc1ccc(-c2cccc3c2ccc2c4nc(-c5cccc(-c6cccc(-c7cccc8c7sc7ccccc78)c6)c5)cnc4oc32)cc1
InChIInChI=1S/C44H26N2OS/c1-2-10-27(11-3-1)32-17-8-19-36-34(32)22-23-38-41-44(47-42(36)38)45-26-39(46-41)31-15-7-13-29(25-31)28-12-6-14-30(24-28)33-18-9-20-37-35-16-4-5-21-40(35)48-43(33)37/h1-26H
InChIKeyWDYBOZDRCLNWIU-UHFFFAOYSA-N
MW630.77 g/mol
LogP12.57
Rot. Bonds4

About 13-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-6-phenyl-17-oxa-12,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene

13-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-6-phenyl-17-oxa-12,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene (PubChem CID 155396498) has the molecular formula C44H26N2OS and a molecular weight of 630.77 g/mol. Its IUPAC name is 13-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-6-phenyl-17-oxa-12,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene.

Molecular Properties

Compound Name13-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-6-phenyl-17-oxa-12,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene
PubChem CID155396498
Molecular FormulaC44H26N2OS
Molecular Weight630.77 g/mol
Exact Mass630.18
IUPAC Name13-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-6-phenyl-17-oxa-12,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene
SMILESc1ccc(-c2cccc3c2ccc2c4nc(-c5cccc(-c6cccc(-c7cccc8c7sc7ccccc78)c6)c5)cnc4oc32)cc1
InChIInChI=1S/C44H26N2OS/c1-2-10-27(11-3-1)32-17-8-19-36-34(32)22-23-38-41-44(47-42(36)38)45-26-39(46-41)31-15-7-13-29(25-31)28-12-6-14-30(24-28)33-18-9-20-37-35-16-4-5-21-40(35)48-43(33)37/h1-26H
InChIKeyWDYBOZDRCLNWIU-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 13-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-6-phenyl-17-oxa-12,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene with MolForge

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Related Compounds

17-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]-21-oxa-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene
CID 137456893
2,8-bis[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzofuro[2,3-b]pyrazine
CID 146600430
8-dibenzothiophen-4-yl-2-(3-dibenzothiophen-4-ylphenyl)-[1]benzofuro[2,3-b]pyrazine
CID 146600326
9-dibenzothiophen-4-yl-2-(3-dibenzothiophen-4-ylphenyl)-[1]benzofuro[2,3-b]pyrazine
CID 146600250
3-[3-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]phenyl]-6,11-diphenylphenanthro[9,10-b]pyrazine
CID 129063187
6-dibenzothiophen-4-yl-2-(3-dibenzothiophen-4-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine
CID 146600343
8-(3-dibenzothiophen-4-ylphenyl)-2-naphthalen-1-yl-[1]benzofuro[2,3-b]pyrazine;8-(3-dibenzothiophen-4-ylphenyl)-2-naphthalen-2-yl-[1]benzofuro[2,3-b]pyrazine;8-(3-dibenzothiophen-4-ylphenyl)-2-phenanthren-9-yl-[1]benzofuro[2,3-b]pyrazine
CID 157245814
3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine;prop-1-ene
CID 144724779
2-(3-dibenzothiophen-4-ylphenyl)-8-(3-phenanthren-9-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine;2-(3-dibenzothiophen-4-ylphenyl)-8-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine
CID 157363541
3-(5-dibenzothiophen-4-ylnaphthalen-1-yl)phenanthro[9,10-b]pyrazine;3-(7-dibenzothiophen-4-ylnaphthalen-2-yl)phenanthro[9,10-b]pyrazine;3-(3-dibenzothiophen-4-ylphenyl)-6,11-diphenylphenanthro[9,10-b]pyrazine
CID 160715656
15-[3-(3-naphtho[2,1-b][1]benzothiol-6-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 137456760
3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine;3-[3-[9,9-dimethyl-7-(3-phenanthro[9,10-b]pyrazin-3-ylphenyl)fluoren-2-yl]phenyl]phenanthro[9,10-b]pyrazine;3-[3-[3-(3-phenanthro[9,10-b]pyrazin-3-ylphenyl)phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 158509894

Frequently Asked Questions

What is the IUPAC name of 13-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-6-phenyl-17-oxa-12,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene?
The IUPAC name of 13-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-6-phenyl-17-oxa-12,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene (CID 155396498) is 13-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-6-phenyl-17-oxa-12,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene.
What is the SMILES notation for 13-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-6-phenyl-17-oxa-12,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene?
The canonical SMILES for 13-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-6-phenyl-17-oxa-12,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene is c1ccc(-c2cccc3c2ccc2c4nc(-c5cccc(-c6cccc(-c7cccc8c7sc7ccccc78)c6)c5)cnc4oc32)cc1.
What is the InChIKey of 13-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-6-phenyl-17-oxa-12,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene?
The InChIKey is WDYBOZDRCLNWIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N2OS/c1-2-10-27(11-3-1)32-17-8-19-36-34(32)22-23-38-41-44(47-42(36)38)45-26-39(46-41)31-15-7-13-29(25-31)28-12-6-14-30(24-28)33-18-9-20-37-35-16-4-5-21-40(35)48-43(33)37/h1-26H.
What are the key properties of 13-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-6-phenyl-17-oxa-12,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene?
13-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-6-phenyl-17-oxa-12,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-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 13-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-6-phenyl-17-oxa-12,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene is sourced from PubChem (CID 155396498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).