19-[3-(3-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 137456843

IUPAC19-[3-(3-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(-c2cccc(-c3cccc4c3sc3ccccc34)c2)cc(-c2cnc3c(n2)oc2ccc4c5ccc6ccccc6c5ccc4c23)c1
InChIInChI=1S/C46H26N2OS/c1-2-13-32-27(8-1)18-19-35-34(32)20-21-38-36(35)22-23-41-43(38)44-46(49-41)48-40(26-47-44)31-12-6-10-29(25-31)28-9-5-11-30(24-28)33-15-7-16-39-37-14-3-4-17-42(37)50-45(33)39/h1-26H
InChIKeyVQNXVMFTLWURDM-UHFFFAOYSA-N
MW654.79 g/mol
LogP13.20
Rot. Bonds3

About 19-[3-(3-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-(3-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 137456843) has the molecular formula C46H26N2OS and a molecular weight of 654.79 g/mol. Its IUPAC name is 19-[3-(3-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-(3-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 CID137456843
Molecular FormulaC46H26N2OS
Molecular Weight654.79 g/mol
Exact Mass654.18
IUPAC Name19-[3-(3-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(-c2cccc(-c3cccc4c3sc3ccccc34)c2)cc(-c2cnc3c(n2)oc2ccc4c5ccc6ccccc6c5ccc4c23)c1
InChIInChI=1S/C46H26N2OS/c1-2-13-32-27(8-1)18-19-35-34(32)20-21-38-36(35)22-23-41-43(38)44-46(49-41)48-40(26-47-44)31-12-6-10-29(25-31)28-9-5-11-30(24-28)33-15-7-16-39-37-14-3-4-17-42(37)50-45(33)39/h1-26H
InChIKeyVQNXVMFTLWURDM-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-(3-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-(3-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 137456843) is 19-[3-(3-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-(3-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-(3-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(-c2cccc(-c3cccc4c3sc3ccccc34)c2)cc(-c2cnc3c(n2)oc2ccc4c5ccc6ccccc6c5ccc4c23)c1.
What is the InChIKey of 19-[3-(3-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 VQNXVMFTLWURDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H26N2OS/c1-2-13-32-27(8-1)18-19-35-34(32)20-21-38-36(35)22-23-41-43(38)44-46(49-41)48-40(26-47-44)31-12-6-10-29(25-31)28-9-5-11-30(24-28)33-15-7-16-39-37-14-3-4-17-42(37)50-45(33)39/h1-26H.
What are the key properties of 19-[3-(3-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-(3-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-(3-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 137456843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).