3-phenyl-9-[10-[9-[10-(6-phenyl-1,9a-dihydrocarbazol-9-yl)anthracen-9-yl]dibenzofuran-2-yl]anthracen-9-yl]carbazole

C76H48N2O — CID 163496635

About 3-phenyl-9-[10-[9-[10-(6-phenyl-1,9a-dihydrocarbazol-9-yl)anthracen-9-yl]dibenzofuran-2-yl]anthracen-9-yl]carbazole

3-phenyl-9-[10-[9-[10-(6-phenyl-1,9a-dihydrocarbazol-9-yl)anthracen-9-yl]dibenzofuran-2-yl]anthracen-9-yl]carbazole (PubChem CID 163496635) has the molecular formula C76H48N2O and a molecular weight of 1005.23 g/mol. Its IUPAC name is 3-phenyl-9-[10-[9-[10-(6-phenyl-1,9a-dihydrocarbazol-9-yl)anthracen-9-yl]dibenzofuran-2-yl]anthracen-9-yl]carbazole.

Molecular Properties

• Compound Name: 3-phenyl-9-[10-[9-[10-(6-phenyl-1,9a-dihydrocarbazol-9-yl)anthracen-9-yl]dibenzofuran-2-yl]anthracen-9-yl]carbazole
• PubChem CID: 163496635
• Molecular Formula: C76H48N2O
• Molecular Weight: 1005.23 g/mol
• Exact Mass: 1004.38
• IUPAC Name: 3-phenyl-9-[10-[9-[10-(6-phenyl-1,9a-dihydrocarbazol-9-yl)anthracen-9-yl]dibenzofuran-2-yl]anthracen-9-yl]carbazole
• SMILES: C1=CCC2C(=C1)c1cc(-c3ccccc3)ccc1N2c1c2ccccc2c(-c2cccc3oc4ccc(-c5c6ccccc6c(-n6c7ccccc7c7cc(-c8ccccc8)ccc76)c6ccccc56)cc4c23)c2ccccc12
• InChI: InChI=1S/C76H48N2O/c1-3-20-47(21-4-1)49-38-41-68-63(44-49)52-24-15-17-35-66(52)77(68)75-58-30-11-7-26-54(58)72(55-27-8-12-31-59(55)75)51-40-43-70-65(46-51)74-62(34-19-37-71(74)79-70)73-56-28-9-13-32-60(56)76(61-33-14-10-29-57(61)73)78-67-36-18-16-25-53(67)64-45-50(39-42-69(64)78)48-22-5-2-6-23-48/h1-35,37-46,67H,36H2
• InChIKey: CRHCNERAMRDOET-UHFFFAOYSA-N
• XLogP: 20.83
• TPSA: 21.31 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1005.23
LogP ≤ 5	20.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-9-[10-[9-[10-(6-phenyl-1,9a-dihydrocarbazol-9-yl)anthracen-9-yl]dibenzofuran-2-yl]anthracen-9-yl]carbazole?

The IUPAC name of 3-phenyl-9-[10-[9-[10-(6-phenyl-1,9a-dihydrocarbazol-9-yl)anthracen-9-yl]dibenzofuran-2-yl]anthracen-9-yl]carbazole (CID 163496635) is 3-phenyl-9-[10-[9-[10-(6-phenyl-1,9a-dihydrocarbazol-9-yl)anthracen-9-yl]dibenzofuran-2-yl]anthracen-9-yl]carbazole.

What is the SMILES notation for 3-phenyl-9-[10-[9-[10-(6-phenyl-1,9a-dihydrocarbazol-9-yl)anthracen-9-yl]dibenzofuran-2-yl]anthracen-9-yl]carbazole?

The canonical SMILES for 3-phenyl-9-[10-[9-[10-(6-phenyl-1,9a-dihydrocarbazol-9-yl)anthracen-9-yl]dibenzofuran-2-yl]anthracen-9-yl]carbazole is C1=CCC2C(=C1)c1cc(-c3ccccc3)ccc1N2c1c2ccccc2c(-c2cccc3oc4ccc(-c5c6ccccc6c(-n6c7ccccc7c7cc(-c8ccccc8)ccc76)c6ccccc56)cc4c23)c2ccccc12.

What is the InChIKey of 3-phenyl-9-[10-[9-[10-(6-phenyl-1,9a-dihydrocarbazol-9-yl)anthracen-9-yl]dibenzofuran-2-yl]anthracen-9-yl]carbazole?

The InChIKey is CRHCNERAMRDOET-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H48N2O/c1-3-20-47(21-4-1)49-38-41-68-63(44-49)52-24-15-17-35-66(52)77(68)75-58-30-11-7-26-54(58)72(55-27-8-12-31-59(55)75)51-40-43-70-65(46-51)74-62(34-19-37-71(74)79-70)73-56-28-9-13-32-60(56)76(61-33-14-10-29-57(61)73)78-67-36-18-16-25-53(67)64-45-50(39-42-69(64)78)48-22-5-2-6-23-48/h1-35,37-46,67H,36H2.

What are the key properties of 3-phenyl-9-[10-[9-[10-(6-phenyl-1,9a-dihydrocarbazol-9-yl)anthracen-9-yl]dibenzofuran-2-yl]anthracen-9-yl]carbazole?

3-phenyl-9-[10-[9-[10-(6-phenyl-1,9a-dihydrocarbazol-9-yl)anthracen-9-yl]dibenzofuran-2-yl]anthracen-9-yl]carbazole has a molecular weight of 1005.23 g/mol, XLogP of 20.83, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-phenyl-9-[10-[9-[10-(6-phenyl-1,9a-dihydrocarbazol-9-yl)anthracen-9-yl]dibenzofuran-2-yl]anthracen-9-yl]carbazole is sourced from PubChem (CID 163496635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).