3-methyl-9-[8-[3-(3-octylcarbazol-9-yl)phenyl]dibenzofuran-2-yl]carbazole

C51H44N2O — CID 126754777

About 3-methyl-9-[8-[3-(3-octylcarbazol-9-yl)phenyl]dibenzofuran-2-yl]carbazole

3-methyl-9-[8-[3-(3-octylcarbazol-9-yl)phenyl]dibenzofuran-2-yl]carbazole (PubChem CID 126754777) has the molecular formula C51H44N2O and a molecular weight of 700.93 g/mol. Its IUPAC name is 3-methyl-9-[8-[3-(3-octylcarbazol-9-yl)phenyl]dibenzofuran-2-yl]carbazole.

Molecular Properties

• Compound Name: 3-methyl-9-[8-[3-(3-octylcarbazol-9-yl)phenyl]dibenzofuran-2-yl]carbazole
• PubChem CID: 126754777
• Molecular Formula: C51H44N2O
• Molecular Weight: 700.93 g/mol
• Exact Mass: 700.35
• IUPAC Name: 3-methyl-9-[8-[3-(3-octylcarbazol-9-yl)phenyl]dibenzofuran-2-yl]carbazole
• SMILES: CCCCCCCCc1ccc2c(c1)c1ccccc1n2-c1cccc(-c2ccc3oc4ccc(-n5c6ccccc6c6cc(C)ccc65)cc4c3c2)c1
• InChI: InChI=1S/C51H44N2O/c1-3-4-5-6-7-8-14-35-22-26-49-43(30-35)41-18-10-12-20-47(41)52(49)38-16-13-15-36(31-38)37-23-27-50-44(32-37)45-33-39(24-28-51(45)54-50)53-46-19-11-9-17-40(46)42-29-34(2)21-25-48(42)53/h9-13,15-33H,3-8,14H2,1-2H3
• InChIKey: CTMCXPAKVRQCMV-UHFFFAOYSA-N
• XLogP: 14.66
• TPSA: 23.00 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.93
LogP ≤ 5	14.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-methyl-9-[8-[3-(3-octylcarbazol-9-yl)phenyl]dibenzofuran-2-yl]carbazole?

The IUPAC name of 3-methyl-9-[8-[3-(3-octylcarbazol-9-yl)phenyl]dibenzofuran-2-yl]carbazole (CID 126754777) is 3-methyl-9-[8-[3-(3-octylcarbazol-9-yl)phenyl]dibenzofuran-2-yl]carbazole.

What is the SMILES notation for 3-methyl-9-[8-[3-(3-octylcarbazol-9-yl)phenyl]dibenzofuran-2-yl]carbazole?

The canonical SMILES for 3-methyl-9-[8-[3-(3-octylcarbazol-9-yl)phenyl]dibenzofuran-2-yl]carbazole is CCCCCCCCc1ccc2c(c1)c1ccccc1n2-c1cccc(-c2ccc3oc4ccc(-n5c6ccccc6c6cc(C)ccc65)cc4c3c2)c1.

What is the InChIKey of 3-methyl-9-[8-[3-(3-octylcarbazol-9-yl)phenyl]dibenzofuran-2-yl]carbazole?

The InChIKey is CTMCXPAKVRQCMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H44N2O/c1-3-4-5-6-7-8-14-35-22-26-49-43(30-35)41-18-10-12-20-47(41)52(49)38-16-13-15-36(31-38)37-23-27-50-44(32-37)45-33-39(24-28-51(45)54-50)53-46-19-11-9-17-40(46)42-29-34(2)21-25-48(42)53/h9-13,15-33H,3-8,14H2,1-2H3.

What are the key properties of 3-methyl-9-[8-[3-(3-octylcarbazol-9-yl)phenyl]dibenzofuran-2-yl]carbazole?

3-methyl-9-[8-[3-(3-octylcarbazol-9-yl)phenyl]dibenzofuran-2-yl]carbazole has a molecular weight of 700.93 g/mol, XLogP of 14.66, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-9-[8-[3-(3-octylcarbazol-9-yl)phenyl]dibenzofuran-2-yl]carbazole is sourced from PubChem (CID 126754777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).