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 816.00 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 |
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| PubChem CID | 155304446 |
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| Molecular Formula | C63H45N |
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| Molecular Weight | 816.00 g/mol |
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| Exact Mass | 815.36 |
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| IUPAC Name | N-(9,9-dimethylfluoren-2-yl)-10-naphthalen-1-yl-N-[4-[4-(3-phenylphenyl)phenyl]phenyl]phenanthren-9-amine |
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| SMILES | CC1(C2=CC=CC=C2C3=C1C=C(C=C3)N(C4=CC=C(C=C4)C5=CC=C(C=C5)C6=CC=CC(=C6)C7=CC=CC=C7)C8=C(C9=CC=CC=C9C1=CC=CC=C18)C1=CC=CC2=CC=CC=C21)C |
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| 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 |
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| InChIKey | BMGBITPGTUAEFB-UHFFFAOYSA-N |
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| XLogP | 17.90 |
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| TPSA | 3.20 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 1 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 64 |
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| Complexity | 1490 |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 816.00 |
| LogP ≤ 5 | 17.90 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 1 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'} |
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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(C2=CC=CC=C2C3=C1C=C(C=C3)N(C4=CC=C(C=C4)C5=CC=C(C=C5)C6=CC=CC(=C6)C7=CC=CC=C7)C8=C(C9=CC=CC=C9C1=CC=CC=C18)C1=CC=CC2=CC=CC=C21)C.
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 816.00 g/mol, XLogP of 17.90, 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).