20-dibenzothiophen-4-yl-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene

C36H20OS — CID 89348416

About 20-dibenzothiophen-4-yl-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene

20-dibenzothiophen-4-yl-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene (PubChem CID 89348416) has the molecular formula C36H20OS and a molecular weight of 500.62 g/mol. Its IUPAC name is 20-dibenzothiophen-4-yl-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene.

Molecular Properties

• Compound Name: 20-dibenzothiophen-4-yl-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene
• PubChem CID: 89348416
• Molecular Formula: C36H20OS
• Molecular Weight: 500.62 g/mol
• Exact Mass: 500.12
• IUPAC Name: 20-dibenzothiophen-4-yl-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene
• SMILES: c1ccc2c(c1)sc1c(-c3ccc4oc5c(ccc6c7ccccc7c7ccccc7c65)c4c3)cccc12
• InChI: InChI=1S/C36H20OS/c1-2-10-25-23(8-1)24-9-3-4-12-27(24)34-28(25)17-18-29-31-20-21(16-19-32(31)37-35(29)34)22-13-7-14-30-26-11-5-6-15-33(26)38-36(22)30/h1-20H
• InChIKey: JNDQMINVSTYQMZ-UHFFFAOYSA-N
• XLogP: 11.08
• TPSA: 13.14 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.62
LogP ≤ 5	11.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 20-dibenzothiophen-4-yl-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene?

The IUPAC name of 20-dibenzothiophen-4-yl-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene (CID 89348416) is 20-dibenzothiophen-4-yl-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene.

What is the SMILES notation for 20-dibenzothiophen-4-yl-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene?

The canonical SMILES for 20-dibenzothiophen-4-yl-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene is c1ccc2c(c1)sc1c(-c3ccc4oc5c(ccc6c7ccccc7c7ccccc7c65)c4c3)cccc12.

What is the InChIKey of 20-dibenzothiophen-4-yl-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene?

The InChIKey is JNDQMINVSTYQMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H20OS/c1-2-10-25-23(8-1)24-9-3-4-12-27(24)34-28(25)17-18-29-31-20-21(16-19-32(31)37-35(29)34)22-13-7-14-30-26-11-5-6-15-33(26)38-36(22)30/h1-20H.

What are the key properties of 20-dibenzothiophen-4-yl-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene?

20-dibenzothiophen-4-yl-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene has a molecular weight of 500.62 g/mol, XLogP of 11.08, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 20-dibenzothiophen-4-yl-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene is sourced from PubChem (CID 89348416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).