6-[3-[(1Z)-buta-1,3-dienyl]-6-carbazol-9-yl-2H-quinolin-1-yl]-3-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-c]pyridine

C60H39N3S — CID 155029283

About 6-[3-[(1Z)-buta-1,3-dienyl]-6-carbazol-9-yl-2H-quinolin-1-yl]-3-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-c]pyridine

6-[3-[(1Z)-buta-1,3-dienyl]-6-carbazol-9-yl-2H-quinolin-1-yl]-3-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-c]pyridine (PubChem CID 155029283) has the molecular formula C60H39N3S and a molecular weight of 834.06 g/mol. Its IUPAC name is 6-[3-[(1Z)-buta-1,3-dienyl]-6-carbazol-9-yl-2H-quinolin-1-yl]-3-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-c]pyridine.

Molecular Properties

• Compound Name: 6-[3-[(1Z)-buta-1,3-dienyl]-6-carbazol-9-yl-2H-quinolin-1-yl]-3-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-c]pyridine
• PubChem CID: 155029283
• Molecular Formula: C60H39N3S
• Molecular Weight: 834.06 g/mol
• Exact Mass: 833.29
• IUPAC Name: 6-[3-[(1Z)-buta-1,3-dienyl]-6-carbazol-9-yl-2H-quinolin-1-yl]-3-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-c]pyridine
• SMILES: C=C/C=C\C1=Cc2cc(-n3c4ccccc4c4ccccc43)ccc2N(c2ccc3sc4cnc(-c5cccc(-c6ccc7c8ccccc8c8ccccc8c7c6)c5)cc4c3c2)C1
• InChI: InChI=1S/C60H39N3S/c1-2-3-13-38-30-42-32-44(63-57-22-10-8-20-50(57)51-21-9-11-23-58(51)63)25-28-56(42)62(37-38)43-26-29-59-53(34-43)54-35-55(61-36-60(54)64-59)41-15-12-14-39(31-41)40-24-27-49-47-18-5-4-16-45(47)46-17-6-7-19-48(46)52(49)33-40/h2-36H,1,37H2/b13-3-
• InChIKey: WSCYMKCXEGVGGX-DXNYSGJVSA-N
• XLogP: 16.62
• TPSA: 21.06 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	834.06
LogP ≤ 5	16.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[3-[(1Z)-buta-1,3-dienyl]-6-carbazol-9-yl-2H-quinolin-1-yl]-3-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-c]pyridine?

The IUPAC name of 6-[3-[(1Z)-buta-1,3-dienyl]-6-carbazol-9-yl-2H-quinolin-1-yl]-3-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-c]pyridine (CID 155029283) is 6-[3-[(1Z)-buta-1,3-dienyl]-6-carbazol-9-yl-2H-quinolin-1-yl]-3-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-c]pyridine.

What is the SMILES notation for 6-[3-[(1Z)-buta-1,3-dienyl]-6-carbazol-9-yl-2H-quinolin-1-yl]-3-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-c]pyridine?

The canonical SMILES for 6-[3-[(1Z)-buta-1,3-dienyl]-6-carbazol-9-yl-2H-quinolin-1-yl]-3-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-c]pyridine is C=C/C=C\C1=Cc2cc(-n3c4ccccc4c4ccccc43)ccc2N(c2ccc3sc4cnc(-c5cccc(-c6ccc7c8ccccc8c8ccccc8c7c6)c5)cc4c3c2)C1.

What is the InChIKey of 6-[3-[(1Z)-buta-1,3-dienyl]-6-carbazol-9-yl-2H-quinolin-1-yl]-3-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-c]pyridine?

The InChIKey is WSCYMKCXEGVGGX-DXNYSGJVSA-N. The full InChI is InChI=1S/C60H39N3S/c1-2-3-13-38-30-42-32-44(63-57-22-10-8-20-50(57)51-21-9-11-23-58(51)63)25-28-56(42)62(37-38)43-26-29-59-53(34-43)54-35-55(61-36-60(54)64-59)41-15-12-14-39(31-41)40-24-27-49-47-18-5-4-16-45(47)46-17-6-7-19-48(46)52(49)33-40/h2-36H,1,37H2/b13-3-.

What are the key properties of 6-[3-[(1Z)-buta-1,3-dienyl]-6-carbazol-9-yl-2H-quinolin-1-yl]-3-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-c]pyridine?

6-[3-[(1Z)-buta-1,3-dienyl]-6-carbazol-9-yl-2H-quinolin-1-yl]-3-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-c]pyridine has a molecular weight of 834.06 g/mol, XLogP of 16.62, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[(1Z)-buta-1,3-dienyl]-6-carbazol-9-yl-2H-quinolin-1-yl]-3-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-c]pyridine is sourced from PubChem (CID 155029283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).