2-dibenzothiophen-3-yl-6-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-21-yl)pyrazine

C40H22N2OS — CID 154599992

IUPAC2-dibenzothiophen-3-yl-6-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-21-yl)pyrazine
SMILESc1ccc2c(c1)sc1cc(-c3cncc(-c4cccc5c4oc4cc6c7ccccc7c7ccccc7c6cc45)n3)ccc12
InChIInChI=1S/C40H22N2OS/c1-3-10-26-24(8-1)25-9-2-4-11-27(25)33-20-37-34(19-32(26)33)30-13-7-14-31(40(30)43-37)36-22-41-21-35(42-36)23-16-17-29-28-12-5-6-15-38(28)44-39(29)18-23/h1-22H
InChIKeyPDLSPTDNAWRPLB-UHFFFAOYSA-N
MW578.70 g/mol
LogP11.54
Rot. Bonds2

About 2-dibenzothiophen-3-yl-6-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-21-yl)pyrazine

2-dibenzothiophen-3-yl-6-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-21-yl)pyrazine (PubChem CID 154599992) has the molecular formula C40H22N2OS and a molecular weight of 578.70 g/mol. Its IUPAC name is 2-dibenzothiophen-3-yl-6-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-21-yl)pyrazine.

Molecular Properties

Compound Name2-dibenzothiophen-3-yl-6-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-21-yl)pyrazine
PubChem CID154599992
Molecular FormulaC40H22N2OS
Molecular Weight578.70 g/mol
Exact Mass578.15
IUPAC Name2-dibenzothiophen-3-yl-6-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-21-yl)pyrazine
SMILESc1ccc2c(c1)sc1cc(-c3cncc(-c4cccc5c4oc4cc6c7ccccc7c7ccccc7c6cc45)n3)ccc12
InChIInChI=1S/C40H22N2OS/c1-3-10-26-24(8-1)25-9-2-4-11-27(25)33-20-37-34(19-32(26)33)30-13-7-14-31(40(30)43-37)36-22-41-21-35(42-36)23-16-17-29-28-12-5-6-15-38(28)44-39(29)18-23/h1-22H
InChIKeyPDLSPTDNAWRPLB-UHFFFAOYSA-N
XLogP11.54
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.70
LogP ≤ 511.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-dibenzothiophen-3-yl-6-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-21-yl)pyrazine?
The IUPAC name of 2-dibenzothiophen-3-yl-6-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-21-yl)pyrazine (CID 154599992) is 2-dibenzothiophen-3-yl-6-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-21-yl)pyrazine.
What is the SMILES notation for 2-dibenzothiophen-3-yl-6-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-21-yl)pyrazine?
The canonical SMILES for 2-dibenzothiophen-3-yl-6-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-21-yl)pyrazine is c1ccc2c(c1)sc1cc(-c3cncc(-c4cccc5c4oc4cc6c7ccccc7c7ccccc7c6cc45)n3)ccc12.
What is the InChIKey of 2-dibenzothiophen-3-yl-6-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-21-yl)pyrazine?
The InChIKey is PDLSPTDNAWRPLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H22N2OS/c1-3-10-26-24(8-1)25-9-2-4-11-27(25)33-20-37-34(19-32(26)33)30-13-7-14-31(40(30)43-37)36-22-41-21-35(42-36)23-16-17-29-28-12-5-6-15-38(28)44-39(29)18-23/h1-22H.
What are the key properties of 2-dibenzothiophen-3-yl-6-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-21-yl)pyrazine?
2-dibenzothiophen-3-yl-6-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-21-yl)pyrazine has a molecular weight of 578.70 g/mol, XLogP of 11.54, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dibenzothiophen-3-yl-6-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-21-yl)pyrazine is sourced from PubChem (CID 154599992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).