4-dibenzothiophen-4-yl-2-(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)-6-(3-phenylphenyl)pyridine

C53H31NOS — CID 154600037

About 4-dibenzothiophen-4-yl-2-(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)-6-(3-phenylphenyl)pyridine

4-dibenzothiophen-4-yl-2-(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)-6-(3-phenylphenyl)pyridine (PubChem CID 154600037) has the molecular formula C53H31NOS and a molecular weight of 729.90 g/mol. Its IUPAC name is 4-dibenzothiophen-4-yl-2-(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)-6-(3-phenylphenyl)pyridine.

Molecular Properties

• Compound Name: 4-dibenzothiophen-4-yl-2-(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)-6-(3-phenylphenyl)pyridine
• PubChem CID: 154600037
• Molecular Formula: C53H31NOS
• Molecular Weight: 729.90 g/mol
• Exact Mass: 729.21
• IUPAC Name: 4-dibenzothiophen-4-yl-2-(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)-6-(3-phenylphenyl)pyridine
• SMILES: c1ccc(-c2cccc(-c3cc(-c4cccc5c4sc4ccccc45)cc(-c4cccc5c4oc4cc6c7ccccc7c7ccccc7c6cc45)n3)c2)cc1
• InChI: InChI=1S/C53H31NOS/c1-2-13-32(14-3-1)33-15-10-16-34(27-33)48-28-35(36-22-11-24-43-41-21-8-9-26-51(41)56-53(36)43)29-49(54-48)44-25-12-23-42-47-30-45-39-19-6-4-17-37(39)38-18-5-7-20-40(38)46(45)31-50(47)55-52(42)44/h1-31H
• InChIKey: XYFFOBAHOBXJFR-UHFFFAOYSA-N
• XLogP: 15.48
• TPSA: 26.03 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.90
LogP ≤ 5	15.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-dibenzothiophen-4-yl-2-(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)-6-(3-phenylphenyl)pyridine?

The IUPAC name of 4-dibenzothiophen-4-yl-2-(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)-6-(3-phenylphenyl)pyridine (CID 154600037) is 4-dibenzothiophen-4-yl-2-(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)-6-(3-phenylphenyl)pyridine.

What is the SMILES notation for 4-dibenzothiophen-4-yl-2-(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)-6-(3-phenylphenyl)pyridine?

The canonical SMILES for 4-dibenzothiophen-4-yl-2-(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)-6-(3-phenylphenyl)pyridine is c1ccc(-c2cccc(-c3cc(-c4cccc5c4sc4ccccc45)cc(-c4cccc5c4oc4cc6c7ccccc7c7ccccc7c6cc45)n3)c2)cc1.

What is the InChIKey of 4-dibenzothiophen-4-yl-2-(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)-6-(3-phenylphenyl)pyridine?

The InChIKey is XYFFOBAHOBXJFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H31NOS/c1-2-13-32(14-3-1)33-15-10-16-34(27-33)48-28-35(36-22-11-24-43-41-21-8-9-26-51(41)56-53(36)43)29-49(54-48)44-25-12-23-42-47-30-45-39-19-6-4-17-37(39)38-18-5-7-20-40(38)46(45)31-50(47)55-52(42)44/h1-31H.

What are the key properties of 4-dibenzothiophen-4-yl-2-(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)-6-(3-phenylphenyl)pyridine?

4-dibenzothiophen-4-yl-2-(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)-6-(3-phenylphenyl)pyridine has a molecular weight of 729.90 g/mol, XLogP of 15.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-dibenzothiophen-4-yl-2-(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)-6-(3-phenylphenyl)pyridine is sourced from PubChem (CID 154600037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).