N-[4-(9,9-dimethylfluoren-1-yl)phenyl]-3-naphtho[1,2-b][1]benzofuran-7-yl-N-(4-phenanthren-2-ylphenyl)aniline

C63H43NO — CID 167330357

About N-[4-(9,9-dimethylfluoren-1-yl)phenyl]-3-naphtho[1,2-b][1]benzofuran-7-yl-N-(4-phenanthren-2-ylphenyl)aniline

N-[4-(9,9-dimethylfluoren-1-yl)phenyl]-3-naphtho[1,2-b][1]benzofuran-7-yl-N-(4-phenanthren-2-ylphenyl)aniline (PubChem CID 167330357) has the molecular formula C63H43NO and a molecular weight of 830.04 g/mol. Its IUPAC name is N-[4-(9,9-dimethylfluoren-1-yl)phenyl]-3-naphtho[1,2-b][1]benzofuran-7-yl-N-(4-phenanthren-2-ylphenyl)aniline.

Molecular Properties

• Compound Name: N-[4-(9,9-dimethylfluoren-1-yl)phenyl]-3-naphtho[1,2-b][1]benzofuran-7-yl-N-(4-phenanthren-2-ylphenyl)aniline
• PubChem CID: 167330357
• Molecular Formula: C63H43NO
• Molecular Weight: 830.04 g/mol
• Exact Mass: 829.33
• IUPAC Name: N-[4-(9,9-dimethylfluoren-1-yl)phenyl]-3-naphtho[1,2-b][1]benzofuran-7-yl-N-(4-phenanthren-2-ylphenyl)aniline
• SMILES: CC1(C)c2ccccc2-c2cccc(-c3ccc(N(c4ccc(-c5ccc6c(ccc7ccccc76)c5)cc4)c4cccc(-c5cccc6oc7c8ccccc8ccc7c56)c4)cc3)c21
• InChI: InChI=1S/C63H43NO/c1-63(2)58-22-8-7-18-55(58)56-21-10-20-53(61(56)63)43-28-34-48(35-29-43)64(47-32-26-40(27-33-47)44-31-36-51-46(38-44)25-24-41-12-3-5-16-50(41)51)49-15-9-14-45(39-49)52-19-11-23-59-60(52)57-37-30-42-13-4-6-17-54(42)62(57)65-59/h3-39H,1-2H3
• InChIKey: DALGORAFUOBOHS-UHFFFAOYSA-N
• XLogP: 17.82
• TPSA: 16.38 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	830.04
LogP ≤ 5	17.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(9,9-dimethylfluoren-1-yl)phenyl]-3-naphtho[1,2-b][1]benzofuran-7-yl-N-(4-phenanthren-2-ylphenyl)aniline?

The IUPAC name of N-[4-(9,9-dimethylfluoren-1-yl)phenyl]-3-naphtho[1,2-b][1]benzofuran-7-yl-N-(4-phenanthren-2-ylphenyl)aniline (CID 167330357) is N-[4-(9,9-dimethylfluoren-1-yl)phenyl]-3-naphtho[1,2-b][1]benzofuran-7-yl-N-(4-phenanthren-2-ylphenyl)aniline.

What is the SMILES notation for N-[4-(9,9-dimethylfluoren-1-yl)phenyl]-3-naphtho[1,2-b][1]benzofuran-7-yl-N-(4-phenanthren-2-ylphenyl)aniline?

The canonical SMILES for N-[4-(9,9-dimethylfluoren-1-yl)phenyl]-3-naphtho[1,2-b][1]benzofuran-7-yl-N-(4-phenanthren-2-ylphenyl)aniline is CC1(C)c2ccccc2-c2cccc(-c3ccc(N(c4ccc(-c5ccc6c(ccc7ccccc76)c5)cc4)c4cccc(-c5cccc6oc7c8ccccc8ccc7c56)c4)cc3)c21.

What is the InChIKey of N-[4-(9,9-dimethylfluoren-1-yl)phenyl]-3-naphtho[1,2-b][1]benzofuran-7-yl-N-(4-phenanthren-2-ylphenyl)aniline?

The InChIKey is DALGORAFUOBOHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H43NO/c1-63(2)58-22-8-7-18-55(58)56-21-10-20-53(61(56)63)43-28-34-48(35-29-43)64(47-32-26-40(27-33-47)44-31-36-51-46(38-44)25-24-41-12-3-5-16-50(41)51)49-15-9-14-45(39-49)52-19-11-23-59-60(52)57-37-30-42-13-4-6-17-54(42)62(57)65-59/h3-39H,1-2H3.

What are the key properties of N-[4-(9,9-dimethylfluoren-1-yl)phenyl]-3-naphtho[1,2-b][1]benzofuran-7-yl-N-(4-phenanthren-2-ylphenyl)aniline?

N-[4-(9,9-dimethylfluoren-1-yl)phenyl]-3-naphtho[1,2-b][1]benzofuran-7-yl-N-(4-phenanthren-2-ylphenyl)aniline has a molecular weight of 830.04 g/mol, XLogP of 17.82, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(9,9-dimethylfluoren-1-yl)phenyl]-3-naphtho[1,2-b][1]benzofuran-7-yl-N-(4-phenanthren-2-ylphenyl)aniline is sourced from PubChem (CID 167330357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).