3-(15-dibenzothiophen-4-yl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-18-yl)pyridine

C37H21NOS — CID 123532473

IUPAC3-(15-dibenzothiophen-4-yl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-18-yl)pyridine
SMILESc1cncc(-c2ccc3c(c2)c(-c2cccc4c2sc2ccccc24)cc2cc4oc5ccccc5c4cc23)c1
InChIInChI=1S/C37H21NOS/c1-3-12-34-26(8-1)33-20-30-24(19-35(33)39-34)18-32(31-17-22(14-15-25(30)31)23-7-6-16-38-21-23)29-11-5-10-28-27-9-2-4-13-36(27)40-37(28)29/h1-21H
InChIKeyRPFZPDZTZUKCCP-UHFFFAOYSA-N
MW527.65 g/mol
LogP10.99
Rot. Bonds2

About 3-(15-dibenzothiophen-4-yl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-18-yl)pyridine

3-(15-dibenzothiophen-4-yl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-18-yl)pyridine (PubChem CID 123532473) has the molecular formula C37H21NOS and a molecular weight of 527.65 g/mol. Its IUPAC name is 3-(15-dibenzothiophen-4-yl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-18-yl)pyridine.

Molecular Properties

Compound Name3-(15-dibenzothiophen-4-yl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-18-yl)pyridine
PubChem CID123532473
Molecular FormulaC37H21NOS
Molecular Weight527.65 g/mol
Exact Mass527.13
IUPAC Name3-(15-dibenzothiophen-4-yl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-18-yl)pyridine
SMILESc1cncc(-c2ccc3c(c2)c(-c2cccc4c2sc2ccccc24)cc2cc4oc5ccccc5c4cc23)c1
InChIInChI=1S/C37H21NOS/c1-3-12-34-26(8-1)33-20-30-24(19-35(33)39-34)18-32(31-17-22(14-15-25(30)31)23-7-6-16-38-21-23)29-11-5-10-28-27-9-2-4-13-36(27)40-37(28)29/h1-21H
InChIKeyRPFZPDZTZUKCCP-UHFFFAOYSA-N
XLogP10.99
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.65
LogP ≤ 510.99
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 3-(15-dibenzothiophen-4-yl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-18-yl)pyridine?
The IUPAC name of 3-(15-dibenzothiophen-4-yl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-18-yl)pyridine (CID 123532473) is 3-(15-dibenzothiophen-4-yl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-18-yl)pyridine.
What is the SMILES notation for 3-(15-dibenzothiophen-4-yl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-18-yl)pyridine?
The canonical SMILES for 3-(15-dibenzothiophen-4-yl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-18-yl)pyridine is c1cncc(-c2ccc3c(c2)c(-c2cccc4c2sc2ccccc24)cc2cc4oc5ccccc5c4cc23)c1.
What is the InChIKey of 3-(15-dibenzothiophen-4-yl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-18-yl)pyridine?
The InChIKey is RPFZPDZTZUKCCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H21NOS/c1-3-12-34-26(8-1)33-20-30-24(19-35(33)39-34)18-32(31-17-22(14-15-25(30)31)23-7-6-16-38-21-23)29-11-5-10-28-27-9-2-4-13-36(27)40-37(28)29/h1-21H.
What are the key properties of 3-(15-dibenzothiophen-4-yl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-18-yl)pyridine?
3-(15-dibenzothiophen-4-yl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-18-yl)pyridine has a molecular weight of 527.65 g/mol, XLogP of 10.99, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(15-dibenzothiophen-4-yl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-18-yl)pyridine is sourced from PubChem (CID 123532473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).