15-(10-dibenzothiophen-2-ylanthracen-9-yl)-11-oxa-14-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene

C41H23NOS — CID 121340892

IUPAC15-(10-dibenzothiophen-2-ylanthracen-9-yl)-11-oxa-14-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene
SMILESc1ccc2c(c1)ccc1oc3cnc(-c4c5ccccc5c(-c5ccc6sc7ccccc7c6c5)c5ccccc45)cc3c12
InChIInChI=1S/C41H23NOS/c1-2-10-26-24(9-1)17-19-35-41(26)33-22-34(42-23-36(33)43-35)40-30-14-5-3-12-28(30)39(29-13-4-6-15-31(29)40)25-18-20-38-32(21-25)27-11-7-8-16-37(27)44-38/h1-23H
InChIKeyXDZDYTHQOIATIS-UHFFFAOYSA-N
MW577.71 g/mol
LogP12.14
Rot. Bonds2

About 15-(10-dibenzothiophen-2-ylanthracen-9-yl)-11-oxa-14-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene

15-(10-dibenzothiophen-2-ylanthracen-9-yl)-11-oxa-14-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene (PubChem CID 121340892) has the molecular formula C41H23NOS and a molecular weight of 577.71 g/mol. Its IUPAC name is 15-(10-dibenzothiophen-2-ylanthracen-9-yl)-11-oxa-14-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene.

Molecular Properties

Compound Name15-(10-dibenzothiophen-2-ylanthracen-9-yl)-11-oxa-14-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene
PubChem CID121340892
Molecular FormulaC41H23NOS
Molecular Weight577.71 g/mol
Exact Mass577.15
IUPAC Name15-(10-dibenzothiophen-2-ylanthracen-9-yl)-11-oxa-14-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene
SMILESc1ccc2c(c1)ccc1oc3cnc(-c4c5ccccc5c(-c5ccc6sc7ccccc7c6c5)c5ccccc45)cc3c12
InChIInChI=1S/C41H23NOS/c1-2-10-26-24(9-1)17-19-35-41(26)33-22-34(42-23-36(33)43-35)40-30-14-5-3-12-28(30)39(29-13-4-6-15-31(29)40)25-18-20-38-32(21-25)27-11-7-8-16-37(27)44-38/h1-23H
InChIKeyXDZDYTHQOIATIS-UHFFFAOYSA-N
XLogP12.14
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.71
LogP ≤ 512.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 15-(10-dibenzothiophen-2-ylanthracen-9-yl)-11-oxa-14-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene?
The IUPAC name of 15-(10-dibenzothiophen-2-ylanthracen-9-yl)-11-oxa-14-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene (CID 121340892) is 15-(10-dibenzothiophen-2-ylanthracen-9-yl)-11-oxa-14-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene.
What is the SMILES notation for 15-(10-dibenzothiophen-2-ylanthracen-9-yl)-11-oxa-14-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene?
The canonical SMILES for 15-(10-dibenzothiophen-2-ylanthracen-9-yl)-11-oxa-14-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene is c1ccc2c(c1)ccc1oc3cnc(-c4c5ccccc5c(-c5ccc6sc7ccccc7c6c5)c5ccccc45)cc3c12.
What is the InChIKey of 15-(10-dibenzothiophen-2-ylanthracen-9-yl)-11-oxa-14-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene?
The InChIKey is XDZDYTHQOIATIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H23NOS/c1-2-10-26-24(9-1)17-19-35-41(26)33-22-34(42-23-36(33)43-35)40-30-14-5-3-12-28(30)39(29-13-4-6-15-31(29)40)25-18-20-38-32(21-25)27-11-7-8-16-37(27)44-38/h1-23H.
What are the key properties of 15-(10-dibenzothiophen-2-ylanthracen-9-yl)-11-oxa-14-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene?
15-(10-dibenzothiophen-2-ylanthracen-9-yl)-11-oxa-14-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene has a molecular weight of 577.71 g/mol, XLogP of 12.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 15-(10-dibenzothiophen-2-ylanthracen-9-yl)-11-oxa-14-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene is sourced from PubChem (CID 121340892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).