1-(3-methyl-5-triphenylen-2-ylcyclohexa-1,5-dien-1-yl)-3,6-diphenyl-[1]benzothiolo[2,3-c]pyridine

C48H33NS — CID 163811467

About 1-(3-methyl-5-triphenylen-2-ylcyclohexa-1,5-dien-1-yl)-3,6-diphenyl-[1]benzothiolo[2,3-c]pyridine

1-(3-methyl-5-triphenylen-2-ylcyclohexa-1,5-dien-1-yl)-3,6-diphenyl-[1]benzothiolo[2,3-c]pyridine (PubChem CID 163811467) has the molecular formula C48H33NS and a molecular weight of 655.87 g/mol. Its IUPAC name is 1-(3-methyl-5-triphenylen-2-ylcyclohexa-1,5-dien-1-yl)-3,6-diphenyl-[1]benzothiolo[2,3-c]pyridine.

Molecular Properties

• Compound Name: 1-(3-methyl-5-triphenylen-2-ylcyclohexa-1,5-dien-1-yl)-3,6-diphenyl-[1]benzothiolo[2,3-c]pyridine
• PubChem CID: 163811467
• Molecular Formula: C48H33NS
• Molecular Weight: 655.87 g/mol
• Exact Mass: 655.23
• IUPAC Name: 1-(3-methyl-5-triphenylen-2-ylcyclohexa-1,5-dien-1-yl)-3,6-diphenyl-[1]benzothiolo[2,3-c]pyridine
• SMILES: CC1C=C(c2nc(-c3ccccc3)cc3c2sc2ccc(-c4ccccc4)cc23)C=C(c2ccc3c4ccccc4c4ccccc4c3c2)C1
• InChI: InChI=1S/C48H33NS/c1-30-24-35(34-20-22-41-39-18-9-8-16-37(39)38-17-10-11-19-40(38)42(41)27-34)26-36(25-30)47-48-44(29-45(49-47)32-14-6-3-7-15-32)43-28-33(21-23-46(43)50-48)31-12-4-2-5-13-31/h2-23,25-30H,24H2,1H3
• InChIKey: NNQPPTQMPWYNRX-UHFFFAOYSA-N
• XLogP: 13.75
• TPSA: 12.89 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.87
LogP ≤ 5	13.75
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 1-(3-methyl-5-triphenylen-2-ylcyclohexa-1,5-dien-1-yl)-3,6-diphenyl-[1]benzothiolo[2,3-c]pyridine?

The IUPAC name of 1-(3-methyl-5-triphenylen-2-ylcyclohexa-1,5-dien-1-yl)-3,6-diphenyl-[1]benzothiolo[2,3-c]pyridine (CID 163811467) is 1-(3-methyl-5-triphenylen-2-ylcyclohexa-1,5-dien-1-yl)-3,6-diphenyl-[1]benzothiolo[2,3-c]pyridine.

What is the SMILES notation for 1-(3-methyl-5-triphenylen-2-ylcyclohexa-1,5-dien-1-yl)-3,6-diphenyl-[1]benzothiolo[2,3-c]pyridine?

The canonical SMILES for 1-(3-methyl-5-triphenylen-2-ylcyclohexa-1,5-dien-1-yl)-3,6-diphenyl-[1]benzothiolo[2,3-c]pyridine is CC1C=C(c2nc(-c3ccccc3)cc3c2sc2ccc(-c4ccccc4)cc23)C=C(c2ccc3c4ccccc4c4ccccc4c3c2)C1.

What is the InChIKey of 1-(3-methyl-5-triphenylen-2-ylcyclohexa-1,5-dien-1-yl)-3,6-diphenyl-[1]benzothiolo[2,3-c]pyridine?

The InChIKey is NNQPPTQMPWYNRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H33NS/c1-30-24-35(34-20-22-41-39-18-9-8-16-37(39)38-17-10-11-19-40(38)42(41)27-34)26-36(25-30)47-48-44(29-45(49-47)32-14-6-3-7-15-32)43-28-33(21-23-46(43)50-48)31-12-4-2-5-13-31/h2-23,25-30H,24H2,1H3.

What are the key properties of 1-(3-methyl-5-triphenylen-2-ylcyclohexa-1,5-dien-1-yl)-3,6-diphenyl-[1]benzothiolo[2,3-c]pyridine?

1-(3-methyl-5-triphenylen-2-ylcyclohexa-1,5-dien-1-yl)-3,6-diphenyl-[1]benzothiolo[2,3-c]pyridine has a molecular weight of 655.87 g/mol, XLogP of 13.75, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-methyl-5-triphenylen-2-ylcyclohexa-1,5-dien-1-yl)-3,6-diphenyl-[1]benzothiolo[2,3-c]pyridine is sourced from PubChem (CID 163811467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).