About N-phenanthren-9-yl-N-[4-(9-phenylcarbazol-3-yl)naphthalen-1-yl]-4a,9b-dihydrodibenzofuran-2-amine
N-phenanthren-9-yl-N-[4-(9-phenylcarbazol-3-yl)naphthalen-1-yl]-4a,9b-dihydrodibenzofuran-2-amine (PubChem CID 163661372) has the molecular formula C54H36N2O
and a molecular weight of 728.90 g/mol. Its IUPAC name is N-phenanthren-9-yl-N-[4-(9-phenylcarbazol-3-yl)naphthalen-1-yl]-4a,9b-dihydrodibenzofuran-2-amine.
Molecular Properties
| Compound Name | N-phenanthren-9-yl-N-[4-(9-phenylcarbazol-3-yl)naphthalen-1-yl]-4a,9b-dihydrodibenzofuran-2-amine |
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| PubChem CID | 163661372 |
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| Molecular Formula | C54H36N2O |
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| Molecular Weight | 728.90 g/mol |
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| Exact Mass | 728.28 |
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| IUPAC Name | N-phenanthren-9-yl-N-[4-(9-phenylcarbazol-3-yl)naphthalen-1-yl]-4a,9b-dihydrodibenzofuran-2-amine |
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| SMILES | C1=CC2Oc3ccccc3C2C=C1N(c1ccc(-c2ccc3c(c2)c2ccccc2n3-c2ccccc2)c2ccccc12)c1cc2ccccc2c2ccccc12 |
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| InChI | InChI=1S/C54H36N2O/c1-2-15-37(16-3-1)55-49-24-12-10-22-45(49)47-32-36(26-29-51(47)55)40-28-30-50(43-20-8-6-19-42(40)43)56(38-27-31-54-48(34-38)46-23-11-13-25-53(46)57-54)52-33-35-14-4-5-17-39(35)41-18-7-9-21-44(41)52/h1-34,48,54H |
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| InChIKey | IURHEQIPVWZOOU-UHFFFAOYSA-N |
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| XLogP | 14.05 |
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| TPSA | 17.40 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 57 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 728.90 |
| LogP ≤ 5 | 14.05 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
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-phenanthren-9-yl-N-[4-(9-phenylcarbazol-3-yl)naphthalen-1-yl]-4a,9b-dihydrodibenzofuran-2-amine?
The IUPAC name of N-phenanthren-9-yl-N-[4-(9-phenylcarbazol-3-yl)naphthalen-1-yl]-4a,9b-dihydrodibenzofuran-2-amine (CID 163661372) is N-phenanthren-9-yl-N-[4-(9-phenylcarbazol-3-yl)naphthalen-1-yl]-4a,9b-dihydrodibenzofuran-2-amine.
What is the SMILES notation for N-phenanthren-9-yl-N-[4-(9-phenylcarbazol-3-yl)naphthalen-1-yl]-4a,9b-dihydrodibenzofuran-2-amine?
The canonical SMILES for N-phenanthren-9-yl-N-[4-(9-phenylcarbazol-3-yl)naphthalen-1-yl]-4a,9b-dihydrodibenzofuran-2-amine is C1=CC2Oc3ccccc3C2C=C1N(c1ccc(-c2ccc3c(c2)c2ccccc2n3-c2ccccc2)c2ccccc12)c1cc2ccccc2c2ccccc12.
What is the InChIKey of N-phenanthren-9-yl-N-[4-(9-phenylcarbazol-3-yl)naphthalen-1-yl]-4a,9b-dihydrodibenzofuran-2-amine?
The InChIKey is IURHEQIPVWZOOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H36N2O/c1-2-15-37(16-3-1)55-49-24-12-10-22-45(49)47-32-36(26-29-51(47)55)40-28-30-50(43-20-8-6-19-42(40)43)56(38-27-31-54-48(34-38)46-23-11-13-25-53(46)57-54)52-33-35-14-4-5-17-39(35)41-18-7-9-21-44(41)52/h1-34,48,54H.
What are the key properties of N-phenanthren-9-yl-N-[4-(9-phenylcarbazol-3-yl)naphthalen-1-yl]-4a,9b-dihydrodibenzofuran-2-amine?
N-phenanthren-9-yl-N-[4-(9-phenylcarbazol-3-yl)naphthalen-1-yl]-4a,9b-dihydrodibenzofuran-2-amine has a molecular weight of 728.90 g/mol, XLogP of 14.05, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenanthren-9-yl-N-[4-(9-phenylcarbazol-3-yl)naphthalen-1-yl]-4a,9b-dihydrodibenzofuran-2-amine is sourced from PubChem (CID 163661372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).