2-phenyl-9-[7-[(6R)-9-phenyl-7,8-didehydro-5,6-dihydro-4aH-benzo[7]annulen-6-yl]dibenzofuran-4-yl]carbazole

C47H31NO — CID 146335721

About 2-phenyl-9-[7-[(6R)-9-phenyl-7,8-didehydro-5,6-dihydro-4aH-benzo[7]annulen-6-yl]dibenzofuran-4-yl]carbazole

2-phenyl-9-[7-[(6R)-9-phenyl-7,8-didehydro-5,6-dihydro-4aH-benzo[7]annulen-6-yl]dibenzofuran-4-yl]carbazole (PubChem CID 146335721) has the molecular formula C47H31NO and a molecular weight of 625.77 g/mol. Its IUPAC name is 2-phenyl-9-[7-[(6R)-9-phenyl-7,8-didehydro-5,6-dihydro-4aH-benzo[7]annulen-6-yl]dibenzofuran-4-yl]carbazole.

Molecular Properties

• Compound Name: 2-phenyl-9-[7-[(6R)-9-phenyl-7,8-didehydro-5,6-dihydro-4aH-benzo[7]annulen-6-yl]dibenzofuran-4-yl]carbazole
• PubChem CID: 146335721
• Molecular Formula: C47H31NO
• Molecular Weight: 625.77 g/mol
• Exact Mass: 625.24
• IUPAC Name: 2-phenyl-9-[7-[(6R)-9-phenyl-7,8-didehydro-5,6-dihydro-4aH-benzo[7]annulen-6-yl]dibenzofuran-4-yl]carbazole
• SMILES: C1#C[C@@H](c2ccc3c(c2)oc2c(-n4c5ccccc5c5ccc(-c6ccccc6)cc54)cccc23)CC2C=CC=CC2=C1c1ccccc1
• InChI: InChI=1S/C47H31NO/c1-3-12-31(13-4-1)34-23-26-40-39-18-9-10-20-43(39)48(45(40)29-34)44-21-11-19-42-41-27-24-35(30-46(41)49-47(42)44)33-22-25-38(32-14-5-2-6-15-32)37-17-8-7-16-36(37)28-33/h1-21,23-24,26-27,29-30,33,36H,28H2/t33-,36?/m1/s1
• InChIKey: HSKDJKOEFTWCLF-GHJZRCEGSA-N
• XLogP: 12.04
• TPSA: 18.07 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.77
LogP ≤ 5	12.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-9-[7-[(6R)-9-phenyl-7,8-didehydro-5,6-dihydro-4aH-benzo[7]annulen-6-yl]dibenzofuran-4-yl]carbazole?

The IUPAC name of 2-phenyl-9-[7-[(6R)-9-phenyl-7,8-didehydro-5,6-dihydro-4aH-benzo[7]annulen-6-yl]dibenzofuran-4-yl]carbazole (CID 146335721) is 2-phenyl-9-[7-[(6R)-9-phenyl-7,8-didehydro-5,6-dihydro-4aH-benzo[7]annulen-6-yl]dibenzofuran-4-yl]carbazole.

What is the SMILES notation for 2-phenyl-9-[7-[(6R)-9-phenyl-7,8-didehydro-5,6-dihydro-4aH-benzo[7]annulen-6-yl]dibenzofuran-4-yl]carbazole?

The canonical SMILES for 2-phenyl-9-[7-[(6R)-9-phenyl-7,8-didehydro-5,6-dihydro-4aH-benzo[7]annulen-6-yl]dibenzofuran-4-yl]carbazole is C1#C[C@@H](c2ccc3c(c2)oc2c(-n4c5ccccc5c5ccc(-c6ccccc6)cc54)cccc23)CC2C=CC=CC2=C1c1ccccc1.

What is the InChIKey of 2-phenyl-9-[7-[(6R)-9-phenyl-7,8-didehydro-5,6-dihydro-4aH-benzo[7]annulen-6-yl]dibenzofuran-4-yl]carbazole?

The InChIKey is HSKDJKOEFTWCLF-GHJZRCEGSA-N. The full InChI is InChI=1S/C47H31NO/c1-3-12-31(13-4-1)34-23-26-40-39-18-9-10-20-43(39)48(45(40)29-34)44-21-11-19-42-41-27-24-35(30-46(41)49-47(42)44)33-22-25-38(32-14-5-2-6-15-32)37-17-8-7-16-36(37)28-33/h1-21,23-24,26-27,29-30,33,36H,28H2/t33-,36?/m1/s1.

What are the key properties of 2-phenyl-9-[7-[(6R)-9-phenyl-7,8-didehydro-5,6-dihydro-4aH-benzo[7]annulen-6-yl]dibenzofuran-4-yl]carbazole?

2-phenyl-9-[7-[(6R)-9-phenyl-7,8-didehydro-5,6-dihydro-4aH-benzo[7]annulen-6-yl]dibenzofuran-4-yl]carbazole has a molecular weight of 625.77 g/mol, XLogP of 12.04, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenyl-9-[7-[(6R)-9-phenyl-7,8-didehydro-5,6-dihydro-4aH-benzo[7]annulen-6-yl]dibenzofuran-4-yl]carbazole is sourced from PubChem (CID 146335721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).