N-(9,9-dimethylfluoren-2-yl)-10-naphthalen-1-yl-N-[4-[4-(3-phenylphenyl)phenyl]phenyl]phenanthren-9-amine

C63H45N — CID 155304446

About N-(9,9-dimethylfluoren-2-yl)-10-naphthalen-1-yl-N-[4-[4-(3-phenylphenyl)phenyl]phenyl]phenanthren-9-amine

N-(9,9-dimethylfluoren-2-yl)-10-naphthalen-1-yl-N-[4-[4-(3-phenylphenyl)phenyl]phenyl]phenanthren-9-amine (PubChem CID 155304446) has the molecular formula C63H45N and a molecular weight of 816.06 g/mol. Its IUPAC name is N-(9,9-dimethylfluoren-2-yl)-10-naphthalen-1-yl-N-[4-[4-(3-phenylphenyl)phenyl]phenyl]phenanthren-9-amine.

Molecular Properties

• Compound Name: N-(9,9-dimethylfluoren-2-yl)-10-naphthalen-1-yl-N-[4-[4-(3-phenylphenyl)phenyl]phenyl]phenanthren-9-amine
• PubChem CID: 155304446
• Molecular Formula: C63H45N
• Molecular Weight: 816.06 g/mol
• Exact Mass: 815.36
• IUPAC Name: N-(9,9-dimethylfluoren-2-yl)-10-naphthalen-1-yl-N-[4-[4-(3-phenylphenyl)phenyl]phenyl]phenanthren-9-amine
• SMILES: CC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4ccc(-c5cccc(-c6ccccc6)c5)cc4)cc3)c3c(-c4cccc5ccccc45)c4ccccc4c4ccccc34)cc21
• InChI: InChI=1S/C63H45N/c1-63(2)59-29-13-12-25-54(59)55-39-38-50(41-60(55)63)64(49-36-34-44(35-37-49)43-30-32-45(33-31-43)48-21-14-20-47(40-48)42-16-4-3-5-17-42)62-58-27-11-9-24-53(58)52-23-8-10-26-57(52)61(62)56-28-15-19-46-18-6-7-22-51(46)56/h3-41H,1-2H3
• InChIKey: BMGBITPGTUAEFB-UHFFFAOYSA-N
• XLogP: 17.59
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.06
LogP ≤ 5	17.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(9,9-dimethylfluoren-2-yl)-10-naphthalen-1-yl-N-[4-[4-(3-phenylphenyl)phenyl]phenyl]phenanthren-9-amine?

The IUPAC name of N-(9,9-dimethylfluoren-2-yl)-10-naphthalen-1-yl-N-[4-[4-(3-phenylphenyl)phenyl]phenyl]phenanthren-9-amine (CID 155304446) is N-(9,9-dimethylfluoren-2-yl)-10-naphthalen-1-yl-N-[4-[4-(3-phenylphenyl)phenyl]phenyl]phenanthren-9-amine.

What is the SMILES notation for N-(9,9-dimethylfluoren-2-yl)-10-naphthalen-1-yl-N-[4-[4-(3-phenylphenyl)phenyl]phenyl]phenanthren-9-amine?

The canonical SMILES for N-(9,9-dimethylfluoren-2-yl)-10-naphthalen-1-yl-N-[4-[4-(3-phenylphenyl)phenyl]phenyl]phenanthren-9-amine is CC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4ccc(-c5cccc(-c6ccccc6)c5)cc4)cc3)c3c(-c4cccc5ccccc45)c4ccccc4c4ccccc34)cc21.

What is the InChIKey of N-(9,9-dimethylfluoren-2-yl)-10-naphthalen-1-yl-N-[4-[4-(3-phenylphenyl)phenyl]phenyl]phenanthren-9-amine?

The InChIKey is BMGBITPGTUAEFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H45N/c1-63(2)59-29-13-12-25-54(59)55-39-38-50(41-60(55)63)64(49-36-34-44(35-37-49)43-30-32-45(33-31-43)48-21-14-20-47(40-48)42-16-4-3-5-17-42)62-58-27-11-9-24-53(58)52-23-8-10-26-57(52)61(62)56-28-15-19-46-18-6-7-22-51(46)56/h3-41H,1-2H3.

What are the key properties of N-(9,9-dimethylfluoren-2-yl)-10-naphthalen-1-yl-N-[4-[4-(3-phenylphenyl)phenyl]phenyl]phenanthren-9-amine?

N-(9,9-dimethylfluoren-2-yl)-10-naphthalen-1-yl-N-[4-[4-(3-phenylphenyl)phenyl]phenyl]phenanthren-9-amine has a molecular weight of 816.06 g/mol, XLogP of 17.59, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for N-(9,9-dimethylfluoren-2-yl)-10-naphthalen-1-yl-N-[4-[4-(3-phenylphenyl)phenyl]phenyl]phenanthren-9-amine is sourced from PubChem (CID 155304446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).