19-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]-22-oxa-17,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaene

C46H26N2OS — CID 137456844

IUPAC19-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]-22-oxa-17,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaene
SMILESc1cc(-c2ccc(-c3cccc4c3sc3ccccc34)cc2)cc(-c2cnc3c(n2)oc2ccc4c5ccc6ccccc6c5ccc4c23)c1
InChIInChI=1S/C46H26N2OS/c1-2-10-32-28(7-1)19-20-35-34(32)21-22-38-36(35)23-24-41-43(38)44-46(49-41)48-40(26-47-44)31-9-5-8-30(25-31)27-15-17-29(18-16-27)33-12-6-13-39-37-11-3-4-14-42(37)50-45(33)39/h1-26H
InChIKeyZSHJVYWWGMTIKI-UHFFFAOYSA-N
MW654.79 g/mol
LogP13.20
Rot. Bonds3

About 19-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]-22-oxa-17,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaene

19-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]-22-oxa-17,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaene (PubChem CID 137456844) has the molecular formula C46H26N2OS and a molecular weight of 654.79 g/mol. Its IUPAC name is 19-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]-22-oxa-17,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaene.

Molecular Properties

Compound Name19-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]-22-oxa-17,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaene
PubChem CID137456844
Molecular FormulaC46H26N2OS
Molecular Weight654.79 g/mol
Exact Mass654.18
IUPAC Name19-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]-22-oxa-17,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaene
SMILESc1cc(-c2ccc(-c3cccc4c3sc3ccccc34)cc2)cc(-c2cnc3c(n2)oc2ccc4c5ccc6ccccc6c5ccc4c23)c1
InChIInChI=1S/C46H26N2OS/c1-2-10-32-28(7-1)19-20-35-34(32)21-22-38-36(35)23-24-41-43(38)44-46(49-41)48-40(26-47-44)31-9-5-8-30(25-31)27-15-17-29(18-16-27)33-12-6-13-39-37-11-3-4-14-42(37)50-45(33)39/h1-26H
InChIKeyZSHJVYWWGMTIKI-UHFFFAOYSA-N
XLogP13.20
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.79
LogP ≤ 513.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 19-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]-22-oxa-17,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaene?
The IUPAC name of 19-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]-22-oxa-17,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaene (CID 137456844) is 19-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]-22-oxa-17,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaene.
What is the SMILES notation for 19-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]-22-oxa-17,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaene?
The canonical SMILES for 19-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]-22-oxa-17,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaene is c1cc(-c2ccc(-c3cccc4c3sc3ccccc34)cc2)cc(-c2cnc3c(n2)oc2ccc4c5ccc6ccccc6c5ccc4c23)c1.
What is the InChIKey of 19-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]-22-oxa-17,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaene?
The InChIKey is ZSHJVYWWGMTIKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H26N2OS/c1-2-10-32-28(7-1)19-20-35-34(32)21-22-38-36(35)23-24-41-43(38)44-46(49-41)48-40(26-47-44)31-9-5-8-30(25-31)27-15-17-29(18-16-27)33-12-6-13-39-37-11-3-4-14-42(37)50-45(33)39/h1-26H.
What are the key properties of 19-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]-22-oxa-17,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaene?
19-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]-22-oxa-17,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaene has a molecular weight of 654.79 g/mol, XLogP of 13.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 19-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]-22-oxa-17,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaene is sourced from PubChem (CID 137456844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).