5-dibenzothiophen-2-yl-2-(12-oxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-10-yl)pyridine

C37H21NOS — CID 118944288

IUPAC5-dibenzothiophen-2-yl-2-(12-oxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-10-yl)pyridine
SMILESc1ccc2cc3c(cc2c1)oc1c(-c2ccc(-c4ccc5sc6ccccc6c5c4)cn2)cc2ccccc2c13
InChIInChI=1S/C37H21NOS/c1-2-8-23-20-33-31(18-22(23)7-1)36-27-10-4-3-9-25(27)19-30(37(36)39-33)32-15-13-26(21-38-32)24-14-16-35-29(17-24)28-11-5-6-12-34(28)40-35/h1-21H
InChIKeyZPIBNDYUYDXZSC-UHFFFAOYSA-N
MW527.65 g/mol
LogP10.99
Rot. Bonds2

About 5-dibenzothiophen-2-yl-2-(12-oxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-10-yl)pyridine

5-dibenzothiophen-2-yl-2-(12-oxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-10-yl)pyridine (PubChem CID 118944288) has the molecular formula C37H21NOS and a molecular weight of 527.65 g/mol. Its IUPAC name is 5-dibenzothiophen-2-yl-2-(12-oxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-10-yl)pyridine.

Molecular Properties

Compound Name5-dibenzothiophen-2-yl-2-(12-oxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-10-yl)pyridine
PubChem CID118944288
Molecular FormulaC37H21NOS
Molecular Weight527.65 g/mol
Exact Mass527.13
IUPAC Name5-dibenzothiophen-2-yl-2-(12-oxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-10-yl)pyridine
SMILESc1ccc2cc3c(cc2c1)oc1c(-c2ccc(-c4ccc5sc6ccccc6c5c4)cn2)cc2ccccc2c13
InChIInChI=1S/C37H21NOS/c1-2-8-23-20-33-31(18-22(23)7-1)36-27-10-4-3-9-25(27)19-30(37(36)39-33)32-15-13-26(21-38-32)24-14-16-35-29(17-24)28-11-5-6-12-34(28)40-35/h1-21H
InChIKeyZPIBNDYUYDXZSC-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

Analyze 5-dibenzothiophen-2-yl-2-(12-oxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-10-yl)pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-dibenzothiophen-2-yl-2-(12-oxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-10-yl)pyridine?
The IUPAC name of 5-dibenzothiophen-2-yl-2-(12-oxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-10-yl)pyridine (CID 118944288) is 5-dibenzothiophen-2-yl-2-(12-oxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-10-yl)pyridine.
What is the SMILES notation for 5-dibenzothiophen-2-yl-2-(12-oxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-10-yl)pyridine?
The canonical SMILES for 5-dibenzothiophen-2-yl-2-(12-oxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-10-yl)pyridine is c1ccc2cc3c(cc2c1)oc1c(-c2ccc(-c4ccc5sc6ccccc6c5c4)cn2)cc2ccccc2c13.
What is the InChIKey of 5-dibenzothiophen-2-yl-2-(12-oxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-10-yl)pyridine?
The InChIKey is ZPIBNDYUYDXZSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H21NOS/c1-2-8-23-20-33-31(18-22(23)7-1)36-27-10-4-3-9-25(27)19-30(37(36)39-33)32-15-13-26(21-38-32)24-14-16-35-29(17-24)28-11-5-6-12-34(28)40-35/h1-21H.
What are the key properties of 5-dibenzothiophen-2-yl-2-(12-oxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-10-yl)pyridine?
5-dibenzothiophen-2-yl-2-(12-oxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-10-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 5-dibenzothiophen-2-yl-2-(12-oxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-10-yl)pyridine is sourced from PubChem (CID 118944288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).