11-dibenzothiophen-4-yl-20-hydroxy-1-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16,18-nonaen-2-one

C32H19NO2S — CID 123282125

IUPAC11-dibenzothiophen-4-yl-20-hydroxy-1-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16,18-nonaen-2-one
SMILESO=c1c2ccccc2c2cc(-c3cccc4c3sc3ccccc34)cc3c2n1C(O)c1ccccc1-3
InChIInChI=1S/C32H19NO2S/c34-31-24-11-3-1-8-20(24)26-16-18(17-27-21-9-2-4-12-25(21)32(35)33(31)29(26)27)19-13-7-14-23-22-10-5-6-15-28(22)36-30(19)23/h1-17,31,34H
InChIKeyDYDNMPWYHOVSTE-UHFFFAOYSA-N
MW481.58 g/mol
LogP7.71
Rot. Bonds1

About 11-dibenzothiophen-4-yl-20-hydroxy-1-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16,18-nonaen-2-one

11-dibenzothiophen-4-yl-20-hydroxy-1-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16,18-nonaen-2-one (PubChem CID 123282125) has the molecular formula C32H19NO2S and a molecular weight of 481.58 g/mol. Its IUPAC name is 11-dibenzothiophen-4-yl-20-hydroxy-1-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16,18-nonaen-2-one.

Molecular Properties

Compound Name11-dibenzothiophen-4-yl-20-hydroxy-1-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16,18-nonaen-2-one
PubChem CID123282125
Molecular FormulaC32H19NO2S
Molecular Weight481.58 g/mol
Exact Mass481.11
IUPAC Name11-dibenzothiophen-4-yl-20-hydroxy-1-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16,18-nonaen-2-one
SMILESO=c1c2ccccc2c2cc(-c3cccc4c3sc3ccccc34)cc3c2n1C(O)c1ccccc1-3
InChIInChI=1S/C32H19NO2S/c34-31-24-11-3-1-8-20(24)26-16-18(17-27-21-9-2-4-12-25(21)32(35)33(31)29(26)27)19-13-7-14-23-22-10-5-6-15-28(22)36-30(19)23/h1-17,31,34H
InChIKeyDYDNMPWYHOVSTE-UHFFFAOYSA-N
XLogP7.71
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.58
LogP ≤ 57.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[3,5-di(dibenzothiophen-4-yl)phenyl]dibenzothiophene;ethane
CID 144600989
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CID 154593104
5,20-di(dibenzothiophen-4-yl)-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1(31),2(32),3(8),4,6,10,12,14,16,18(23),19,21,25,27,29-pentadecaene
CID 154591247
4-(3-dibenzothiophen-4-ylphenyl)-6-triphenylen-2-yldibenzothiophene
CID 140940381
4-[3-[3-[3-[3-(3-triphenylen-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]dibenzothiophene
CID 177115886
4,6-bis(4-dibenzothiophen-4-ylphenyl)dibenzothiophene
CID 118439385
2-(7-dibenzothiophen-4-yltriphenylen-2-yl)dibenzothiophene
CID 155401257
4-[3-(3-phenanthren-9-ylphenyl)phenyl]dibenzothiophene
CID 87423549
2,7-di(dibenzothiophen-4-yl)-10H-anthracen-9-one
CID 164765338
20-dibenzothiophen-4-yl-24-azaheptacyclo[12.11.0.02,7.03,24.08,13.017,25.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15,17(25),18(23),19,21-dodecaene
CID 146180261
3,9-bis(4-dibenzothiophen-4-ylphenyl)carbazole
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Frequently Asked Questions

What is the IUPAC name of 11-dibenzothiophen-4-yl-20-hydroxy-1-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16,18-nonaen-2-one?
The IUPAC name of 11-dibenzothiophen-4-yl-20-hydroxy-1-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16,18-nonaen-2-one (CID 123282125) is 11-dibenzothiophen-4-yl-20-hydroxy-1-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16,18-nonaen-2-one.
What is the SMILES notation for 11-dibenzothiophen-4-yl-20-hydroxy-1-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16,18-nonaen-2-one?
The canonical SMILES for 11-dibenzothiophen-4-yl-20-hydroxy-1-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16,18-nonaen-2-one is O=c1c2ccccc2c2cc(-c3cccc4c3sc3ccccc34)cc3c2n1C(O)c1ccccc1-3.
What is the InChIKey of 11-dibenzothiophen-4-yl-20-hydroxy-1-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16,18-nonaen-2-one?
The InChIKey is DYDNMPWYHOVSTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H19NO2S/c34-31-24-11-3-1-8-20(24)26-16-18(17-27-21-9-2-4-12-25(21)32(35)33(31)29(26)27)19-13-7-14-23-22-10-5-6-15-28(22)36-30(19)23/h1-17,31,34H.
What are the key properties of 11-dibenzothiophen-4-yl-20-hydroxy-1-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16,18-nonaen-2-one?
11-dibenzothiophen-4-yl-20-hydroxy-1-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16,18-nonaen-2-one has a molecular weight of 481.58 g/mol, XLogP of 7.71, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-dibenzothiophen-4-yl-20-hydroxy-1-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16,18-nonaen-2-one is sourced from PubChem (CID 123282125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).