3-dibenzothiophen-2-yl-9-[3-[8-(3-pyridin-2-ylphenyl)dibenzofuran-2-yl]cyclohexa-1,5-dien-1-yl]carbazole

C53H34N2OS — CID 163864955

About 3-dibenzothiophen-2-yl-9-[3-[8-(3-pyridin-2-ylphenyl)dibenzofuran-2-yl]cyclohexa-1,5-dien-1-yl]carbazole

3-dibenzothiophen-2-yl-9-[3-[8-(3-pyridin-2-ylphenyl)dibenzofuran-2-yl]cyclohexa-1,5-dien-1-yl]carbazole (PubChem CID 163864955) has the molecular formula C53H34N2OS and a molecular weight of 746.94 g/mol. Its IUPAC name is 3-dibenzothiophen-2-yl-9-[3-[8-(3-pyridin-2-ylphenyl)dibenzofuran-2-yl]cyclohexa-1,5-dien-1-yl]carbazole.

Molecular Properties

• Compound Name: 3-dibenzothiophen-2-yl-9-[3-[8-(3-pyridin-2-ylphenyl)dibenzofuran-2-yl]cyclohexa-1,5-dien-1-yl]carbazole
• PubChem CID: 163864955
• Molecular Formula: C53H34N2OS
• Molecular Weight: 746.94 g/mol
• Exact Mass: 746.24
• IUPAC Name: 3-dibenzothiophen-2-yl-9-[3-[8-(3-pyridin-2-ylphenyl)dibenzofuran-2-yl]cyclohexa-1,5-dien-1-yl]carbazole
• SMILES: C1=CC(n2c3ccccc3c3cc(-c4ccc5sc6ccccc6c5c4)ccc32)=CC(c2ccc3oc4ccc(-c5cccc(-c6ccccn6)c5)cc4c3c2)C1
• InChI: InChI=1S/C53H34N2OS/c1-3-16-48-41(13-1)43-29-35(38-21-25-53-46(32-38)42-14-2-4-17-52(42)57-53)18-22-49(43)55(48)40-12-8-10-34(28-40)37-20-24-51-45(31-37)44-30-36(19-23-50(44)56-51)33-9-7-11-39(27-33)47-15-5-6-26-54-47/h1-9,11-32,34H,10H2
• InChIKey: PFVRYRRNYYMTTO-UHFFFAOYSA-N
• XLogP: 15.04
• TPSA: 30.96 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.94
LogP ≤ 5	15.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-dibenzothiophen-2-yl-9-[3-[8-(3-pyridin-2-ylphenyl)dibenzofuran-2-yl]cyclohexa-1,5-dien-1-yl]carbazole?

The IUPAC name of 3-dibenzothiophen-2-yl-9-[3-[8-(3-pyridin-2-ylphenyl)dibenzofuran-2-yl]cyclohexa-1,5-dien-1-yl]carbazole (CID 163864955) is 3-dibenzothiophen-2-yl-9-[3-[8-(3-pyridin-2-ylphenyl)dibenzofuran-2-yl]cyclohexa-1,5-dien-1-yl]carbazole.

What is the SMILES notation for 3-dibenzothiophen-2-yl-9-[3-[8-(3-pyridin-2-ylphenyl)dibenzofuran-2-yl]cyclohexa-1,5-dien-1-yl]carbazole?

The canonical SMILES for 3-dibenzothiophen-2-yl-9-[3-[8-(3-pyridin-2-ylphenyl)dibenzofuran-2-yl]cyclohexa-1,5-dien-1-yl]carbazole is C1=CC(n2c3ccccc3c3cc(-c4ccc5sc6ccccc6c5c4)ccc32)=CC(c2ccc3oc4ccc(-c5cccc(-c6ccccn6)c5)cc4c3c2)C1.

What is the InChIKey of 3-dibenzothiophen-2-yl-9-[3-[8-(3-pyridin-2-ylphenyl)dibenzofuran-2-yl]cyclohexa-1,5-dien-1-yl]carbazole?

The InChIKey is PFVRYRRNYYMTTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H34N2OS/c1-3-16-48-41(13-1)43-29-35(38-21-25-53-46(32-38)42-14-2-4-17-52(42)57-53)18-22-49(43)55(48)40-12-8-10-34(28-40)37-20-24-51-45(31-37)44-30-36(19-23-50(44)56-51)33-9-7-11-39(27-33)47-15-5-6-26-54-47/h1-9,11-32,34H,10H2.

What are the key properties of 3-dibenzothiophen-2-yl-9-[3-[8-(3-pyridin-2-ylphenyl)dibenzofuran-2-yl]cyclohexa-1,5-dien-1-yl]carbazole?

3-dibenzothiophen-2-yl-9-[3-[8-(3-pyridin-2-ylphenyl)dibenzofuran-2-yl]cyclohexa-1,5-dien-1-yl]carbazole has a molecular weight of 746.94 g/mol, XLogP of 15.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-dibenzothiophen-2-yl-9-[3-[8-(3-pyridin-2-ylphenyl)dibenzofuran-2-yl]cyclohexa-1,5-dien-1-yl]carbazole is sourced from PubChem (CID 163864955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).