9-[8-[3-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]-5-(furan-2-yl)phenyl]dibenzothiophen-2-yl]carbazole

C47H32N2OS — CID 144541183

About 9-[8-[3-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]-5-(furan-2-yl)phenyl]dibenzothiophen-2-yl]carbazole

9-[8-[3-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]-5-(furan-2-yl)phenyl]dibenzothiophen-2-yl]carbazole (PubChem CID 144541183) has the molecular formula C47H32N2OS and a molecular weight of 672.85 g/mol. Its IUPAC name is 9-[8-[3-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]-5-(furan-2-yl)phenyl]dibenzothiophen-2-yl]carbazole.

Molecular Properties

• Compound Name: 9-[8-[3-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]-5-(furan-2-yl)phenyl]dibenzothiophen-2-yl]carbazole
• PubChem CID: 144541183
• Molecular Formula: C47H32N2OS
• Molecular Weight: 672.85 g/mol
• Exact Mass: 672.22
• IUPAC Name: 9-[8-[3-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]-5-(furan-2-yl)phenyl]dibenzothiophen-2-yl]carbazole
• SMILES: C=C/C=C\c1c(C)c2ccccc2n1-c1cc(-c2ccc3sc4ccc(-n5c6ccccc6c6ccccc65)cc4c3c2)cc(-c2ccco2)c1
• InChI: InChI=1S/C47H32N2OS/c1-3-4-15-41-30(2)36-12-5-8-16-42(36)49(41)35-26-32(25-33(27-35)45-19-11-24-50-45)31-20-22-46-39(28-31)40-29-34(21-23-47(40)51-46)48-43-17-9-6-13-37(43)38-14-7-10-18-44(38)48/h3-29H,1H2,2H3/b15-4-
• InChIKey: FMOLRYWWNVAFKW-TVPGTPATSA-N
• XLogP: 13.53
• TPSA: 23.00 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.85
LogP ≤ 5	13.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[8-[3-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]-5-(furan-2-yl)phenyl]dibenzothiophen-2-yl]carbazole?

The IUPAC name of 9-[8-[3-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]-5-(furan-2-yl)phenyl]dibenzothiophen-2-yl]carbazole (CID 144541183) is 9-[8-[3-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]-5-(furan-2-yl)phenyl]dibenzothiophen-2-yl]carbazole.

What is the SMILES notation for 9-[8-[3-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]-5-(furan-2-yl)phenyl]dibenzothiophen-2-yl]carbazole?

The canonical SMILES for 9-[8-[3-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]-5-(furan-2-yl)phenyl]dibenzothiophen-2-yl]carbazole is C=C/C=C\c1c(C)c2ccccc2n1-c1cc(-c2ccc3sc4ccc(-n5c6ccccc6c6ccccc65)cc4c3c2)cc(-c2ccco2)c1.

What is the InChIKey of 9-[8-[3-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]-5-(furan-2-yl)phenyl]dibenzothiophen-2-yl]carbazole?

The InChIKey is FMOLRYWWNVAFKW-TVPGTPATSA-N. The full InChI is InChI=1S/C47H32N2OS/c1-3-4-15-41-30(2)36-12-5-8-16-42(36)49(41)35-26-32(25-33(27-35)45-19-11-24-50-45)31-20-22-46-39(28-31)40-29-34(21-23-47(40)51-46)48-43-17-9-6-13-37(43)38-14-7-10-18-44(38)48/h3-29H,1H2,2H3/b15-4-.

What are the key properties of 9-[8-[3-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]-5-(furan-2-yl)phenyl]dibenzothiophen-2-yl]carbazole?

9-[8-[3-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]-5-(furan-2-yl)phenyl]dibenzothiophen-2-yl]carbazole has a molecular weight of 672.85 g/mol, XLogP of 13.53, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[8-[3-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]-5-(furan-2-yl)phenyl]dibenzothiophen-2-yl]carbazole is sourced from PubChem (CID 144541183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).