12-dibenzothiophen-4-yl-23-oxa-4-azahexacyclo[12.11.0.02,11.05,10.016,24.017,22]pentacosa-1(25),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaene

C35H19NOS — CID 123893745

IUPAC12-dibenzothiophen-4-yl-23-oxa-4-azahexacyclo[12.11.0.02,11.05,10.016,24.017,22]pentacosa-1(25),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaene
SMILESc1ccc2c(c1)ncc1c3cc4oc5ccccc5c4cc3cc(-c3cccc4c3sc3ccccc34)c21
InChIInChI=1S/C35H19NOS/c1-4-13-30-25(10-1)34-28(24-12-7-11-23-22-9-3-6-15-33(22)38-35(23)24)17-20-16-27-21-8-2-5-14-31(21)37-32(27)18-26(20)29(34)19-36-30/h1-19H
InChIKeyIBBSUJRZQRGGCM-UHFFFAOYSA-N
MW501.61 g/mol
LogP10.48
Rot. Bonds1

About 12-dibenzothiophen-4-yl-23-oxa-4-azahexacyclo[12.11.0.02,11.05,10.016,24.017,22]pentacosa-1(25),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaene

12-dibenzothiophen-4-yl-23-oxa-4-azahexacyclo[12.11.0.02,11.05,10.016,24.017,22]pentacosa-1(25),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaene (PubChem CID 123893745) has the molecular formula C35H19NOS and a molecular weight of 501.61 g/mol. Its IUPAC name is 12-dibenzothiophen-4-yl-23-oxa-4-azahexacyclo[12.11.0.02,11.05,10.016,24.017,22]pentacosa-1(25),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaene.

Molecular Properties

Compound Name12-dibenzothiophen-4-yl-23-oxa-4-azahexacyclo[12.11.0.02,11.05,10.016,24.017,22]pentacosa-1(25),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaene
PubChem CID123893745
Molecular FormulaC35H19NOS
Molecular Weight501.61 g/mol
Exact Mass501.12
IUPAC Name12-dibenzothiophen-4-yl-23-oxa-4-azahexacyclo[12.11.0.02,11.05,10.016,24.017,22]pentacosa-1(25),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaene
SMILESc1ccc2c(c1)ncc1c3cc4oc5ccccc5c4cc3cc(-c3cccc4c3sc3ccccc34)c21
InChIInChI=1S/C35H19NOS/c1-4-13-30-25(10-1)34-28(24-12-7-11-23-22-9-3-6-15-33(22)38-35(23)24)17-20-16-27-21-8-2-5-14-31(21)37-32(27)18-26(20)29(34)19-36-30/h1-19H
InChIKeyIBBSUJRZQRGGCM-UHFFFAOYSA-N
XLogP10.48
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.61
LogP ≤ 510.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 12-dibenzothiophen-4-yl-23-oxa-4-azahexacyclo[12.11.0.02,11.05,10.016,24.017,22]pentacosa-1(25),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaene?
The IUPAC name of 12-dibenzothiophen-4-yl-23-oxa-4-azahexacyclo[12.11.0.02,11.05,10.016,24.017,22]pentacosa-1(25),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaene (CID 123893745) is 12-dibenzothiophen-4-yl-23-oxa-4-azahexacyclo[12.11.0.02,11.05,10.016,24.017,22]pentacosa-1(25),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaene.
What is the SMILES notation for 12-dibenzothiophen-4-yl-23-oxa-4-azahexacyclo[12.11.0.02,11.05,10.016,24.017,22]pentacosa-1(25),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaene?
The canonical SMILES for 12-dibenzothiophen-4-yl-23-oxa-4-azahexacyclo[12.11.0.02,11.05,10.016,24.017,22]pentacosa-1(25),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaene is c1ccc2c(c1)ncc1c3cc4oc5ccccc5c4cc3cc(-c3cccc4c3sc3ccccc34)c21.
What is the InChIKey of 12-dibenzothiophen-4-yl-23-oxa-4-azahexacyclo[12.11.0.02,11.05,10.016,24.017,22]pentacosa-1(25),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaene?
The InChIKey is IBBSUJRZQRGGCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H19NOS/c1-4-13-30-25(10-1)34-28(24-12-7-11-23-22-9-3-6-15-33(22)38-35(23)24)17-20-16-27-21-8-2-5-14-31(21)37-32(27)18-26(20)29(34)19-36-30/h1-19H.
What are the key properties of 12-dibenzothiophen-4-yl-23-oxa-4-azahexacyclo[12.11.0.02,11.05,10.016,24.017,22]pentacosa-1(25),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaene?
12-dibenzothiophen-4-yl-23-oxa-4-azahexacyclo[12.11.0.02,11.05,10.016,24.017,22]pentacosa-1(25),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaene has a molecular weight of 501.61 g/mol, XLogP of 10.48, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-dibenzothiophen-4-yl-23-oxa-4-azahexacyclo[12.11.0.02,11.05,10.016,24.017,22]pentacosa-1(25),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaene is sourced from PubChem (CID 123893745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).