20-dibenzothiophen-4-yl-24-azaheptacyclo[12.11.0.02,7.03,24.08,13.017,25.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15,17(25),18(23),19,21-dodecaene

C36H19NS — CID 146180261

About 20-dibenzothiophen-4-yl-24-azaheptacyclo[12.11.0.02,7.03,24.08,13.017,25.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15,17(25),18(23),19,21-dodecaene

20-dibenzothiophen-4-yl-24-azaheptacyclo[12.11.0.02,7.03,24.08,13.017,25.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15,17(25),18(23),19,21-dodecaene (PubChem CID 146180261) has the molecular formula C36H19NS and a molecular weight of 497.62 g/mol. Its IUPAC name is 20-dibenzothiophen-4-yl-24-azaheptacyclo[12.11.0.02,7.03,24.08,13.017,25.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15,17(25),18(23),19,21-dodecaene.

Molecular Properties

• Compound Name: 20-dibenzothiophen-4-yl-24-azaheptacyclo[12.11.0.02,7.03,24.08,13.017,25.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15,17(25),18(23),19,21-dodecaene
• PubChem CID: 146180261
• Molecular Formula: C36H19NS
• Molecular Weight: 497.62 g/mol
• Exact Mass: 497.12
• IUPAC Name: 20-dibenzothiophen-4-yl-24-azaheptacyclo[12.11.0.02,7.03,24.08,13.017,25.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15,17(25),18(23),19,21-dodecaene
• SMILES: c1ccc2c(c1)sc1c(-c3ccc4c(c3)c3ccc5c6ccccc6c6cccc7c6c5c3n47)cccc12
• InChI: InChI=1S/C36H19NS/c1-2-8-23-22(7-1)25-11-6-13-31-33(25)34-26(23)16-17-27-29-19-20(15-18-30(29)37(31)35(27)34)21-10-5-12-28-24-9-3-4-14-32(24)38-36(21)28/h1-19H
• InChIKey: HUAWCGAJZLCIFK-UHFFFAOYSA-N
• XLogP: 10.62
• TPSA: 4.41 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.62
LogP ≤ 5	10.62
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-24-azaheptacyclo[12.11.0.02,7.03,24.08,13.017,25.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15,17(25),18(23),19,21-dodecaene?

The IUPAC name of 20-dibenzothiophen-4-yl-24-azaheptacyclo[12.11.0.02,7.03,24.08,13.017,25.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15,17(25),18(23),19,21-dodecaene (CID 146180261) is 20-dibenzothiophen-4-yl-24-azaheptacyclo[12.11.0.02,7.03,24.08,13.017,25.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15,17(25),18(23),19,21-dodecaene.

What is the SMILES notation for 20-dibenzothiophen-4-yl-24-azaheptacyclo[12.11.0.02,7.03,24.08,13.017,25.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15,17(25),18(23),19,21-dodecaene?

The canonical SMILES for 20-dibenzothiophen-4-yl-24-azaheptacyclo[12.11.0.02,7.03,24.08,13.017,25.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15,17(25),18(23),19,21-dodecaene is c1ccc2c(c1)sc1c(-c3ccc4c(c3)c3ccc5c6ccccc6c6cccc7c6c5c3n47)cccc12.

What is the InChIKey of 20-dibenzothiophen-4-yl-24-azaheptacyclo[12.11.0.02,7.03,24.08,13.017,25.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15,17(25),18(23),19,21-dodecaene?

The InChIKey is HUAWCGAJZLCIFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H19NS/c1-2-8-23-22(7-1)25-11-6-13-31-33(25)34-26(23)16-17-27-29-19-20(15-18-30(29)37(31)35(27)34)21-10-5-12-28-24-9-3-4-14-32(24)38-36(21)28/h1-19H.

What are the key properties of 20-dibenzothiophen-4-yl-24-azaheptacyclo[12.11.0.02,7.03,24.08,13.017,25.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15,17(25),18(23),19,21-dodecaene?

20-dibenzothiophen-4-yl-24-azaheptacyclo[12.11.0.02,7.03,24.08,13.017,25.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15,17(25),18(23),19,21-dodecaene has a molecular weight of 497.62 g/mol, XLogP of 10.62, 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-24-azaheptacyclo[12.11.0.02,7.03,24.08,13.017,25.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15,17(25),18(23),19,21-dodecaene is sourced from PubChem (CID 146180261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).