16-(3-dibenzothiophen-4-ylphenyl)-8-oxa-20-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaene

C37H21NOS — CID 134605427

IUPAC16-(3-dibenzothiophen-4-ylphenyl)-8-oxa-20-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaene
SMILESc1cc(-c2ccc3nc4c5c(cccc5c3c2)Oc2ccccc2-4)cc(-c2cccc3c2sc2ccccc23)c1
InChIInChI=1S/C37H21NOS/c1-3-15-32-29(11-1)36-35-27(13-7-16-33(35)39-32)30-21-23(18-19-31(30)38-36)22-8-5-9-24(20-22)25-12-6-14-28-26-10-2-4-17-34(26)40-37(25)28/h1-21H
InChIKeyRNJCZAKBJWUNPC-UHFFFAOYSA-N
MW527.65 g/mol
LogP10.86
Rot. Bonds2

About 16-(3-dibenzothiophen-4-ylphenyl)-8-oxa-20-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaene

16-(3-dibenzothiophen-4-ylphenyl)-8-oxa-20-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaene (PubChem CID 134605427) has the molecular formula C37H21NOS and a molecular weight of 527.65 g/mol. Its IUPAC name is 16-(3-dibenzothiophen-4-ylphenyl)-8-oxa-20-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaene.

Molecular Properties

Compound Name16-(3-dibenzothiophen-4-ylphenyl)-8-oxa-20-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaene
PubChem CID134605427
Molecular FormulaC37H21NOS
Molecular Weight527.65 g/mol
Exact Mass527.13
IUPAC Name16-(3-dibenzothiophen-4-ylphenyl)-8-oxa-20-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaene
SMILESc1cc(-c2ccc3nc4c5c(cccc5c3c2)Oc2ccccc2-4)cc(-c2cccc3c2sc2ccccc23)c1
InChIInChI=1S/C37H21NOS/c1-3-15-32-29(11-1)36-35-27(13-7-16-33(35)39-32)30-21-23(18-19-31(30)38-36)22-8-5-9-24(20-22)25-12-6-14-28-26-10-2-4-17-34(26)40-37(25)28/h1-21H
InChIKeyRNJCZAKBJWUNPC-UHFFFAOYSA-N
XLogP10.86
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.65
LogP ≤ 510.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 16-(3-dibenzothiophen-4-ylphenyl)-8-oxa-20-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-(3-dibenzothiophen-4-ylphenyl)-8-oxa-20-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaene?
The IUPAC name of 16-(3-dibenzothiophen-4-ylphenyl)-8-oxa-20-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaene (CID 134605427) is 16-(3-dibenzothiophen-4-ylphenyl)-8-oxa-20-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaene.
What is the SMILES notation for 16-(3-dibenzothiophen-4-ylphenyl)-8-oxa-20-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaene?
The canonical SMILES for 16-(3-dibenzothiophen-4-ylphenyl)-8-oxa-20-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaene is c1cc(-c2ccc3nc4c5c(cccc5c3c2)Oc2ccccc2-4)cc(-c2cccc3c2sc2ccccc23)c1.
What is the InChIKey of 16-(3-dibenzothiophen-4-ylphenyl)-8-oxa-20-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaene?
The InChIKey is RNJCZAKBJWUNPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H21NOS/c1-3-15-32-29(11-1)36-35-27(13-7-16-33(35)39-32)30-21-23(18-19-31(30)38-36)22-8-5-9-24(20-22)25-12-6-14-28-26-10-2-4-17-34(26)40-37(25)28/h1-21H.
What are the key properties of 16-(3-dibenzothiophen-4-ylphenyl)-8-oxa-20-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaene?
16-(3-dibenzothiophen-4-ylphenyl)-8-oxa-20-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaene has a molecular weight of 527.65 g/mol, XLogP of 10.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(3-dibenzothiophen-4-ylphenyl)-8-oxa-20-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaene is sourced from PubChem (CID 134605427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).