N-[2-(4a,8a-dihydronaphthalen-2-yl)phenyl]-9-naphtho[2,3-f][1,3]benzoxazol-2-yl-N-(4-phenylphenyl)dibenzofuran-3-amine

C55H36N2O2 — CID 177082081

About N-[2-(4a,8a-dihydronaphthalen-2-yl)phenyl]-9-naphtho[2,3-f][1,3]benzoxazol-2-yl-N-(4-phenylphenyl)dibenzofuran-3-amine

N-[2-(4a,8a-dihydronaphthalen-2-yl)phenyl]-9-naphtho[2,3-f][1,3]benzoxazol-2-yl-N-(4-phenylphenyl)dibenzofuran-3-amine (PubChem CID 177082081) has the molecular formula C55H36N2O2 and a molecular weight of 756.91 g/mol. Its IUPAC name is N-[2-(4a,8a-dihydronaphthalen-2-yl)phenyl]-9-naphtho[2,3-f][1,3]benzoxazol-2-yl-N-(4-phenylphenyl)dibenzofuran-3-amine.

Molecular Properties

• Compound Name: N-[2-(4a,8a-dihydronaphthalen-2-yl)phenyl]-9-naphtho[2,3-f][1,3]benzoxazol-2-yl-N-(4-phenylphenyl)dibenzofuran-3-amine
• PubChem CID: 177082081
• Molecular Formula: C55H36N2O2
• Molecular Weight: 756.91 g/mol
• Exact Mass: 756.28
• IUPAC Name: N-[2-(4a,8a-dihydronaphthalen-2-yl)phenyl]-9-naphtho[2,3-f][1,3]benzoxazol-2-yl-N-(4-phenylphenyl)dibenzofuran-3-amine
• SMILES: C1=CC2C=CC(c3ccccc3N(c3ccc(-c4ccccc4)cc3)c3ccc4c(c3)oc3cccc(-c5nc6cc7cc8ccccc8cc7cc6o5)c34)=CC2C=C1
• InChI: InChI=1S/C55H36N2O2/c1-2-11-35(12-3-1)37-23-25-44(26-24-37)57(50-19-9-8-17-46(50)41-22-21-36-13-4-5-14-38(36)29-41)45-27-28-47-52(34-45)58-51-20-10-18-48(54(47)51)55-56-49-32-42-30-39-15-6-7-16-40(39)31-43(42)33-53(49)59-55/h1-34,36,38H
• InChIKey: HFGVVPSZGHBXAV-UHFFFAOYSA-N
• XLogP: 15.15
• TPSA: 42.41 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.91
LogP ≤ 5	15.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(4a,8a-dihydronaphthalen-2-yl)phenyl]-9-naphtho[2,3-f][1,3]benzoxazol-2-yl-N-(4-phenylphenyl)dibenzofuran-3-amine?

The IUPAC name of N-[2-(4a,8a-dihydronaphthalen-2-yl)phenyl]-9-naphtho[2,3-f][1,3]benzoxazol-2-yl-N-(4-phenylphenyl)dibenzofuran-3-amine (CID 177082081) is N-[2-(4a,8a-dihydronaphthalen-2-yl)phenyl]-9-naphtho[2,3-f][1,3]benzoxazol-2-yl-N-(4-phenylphenyl)dibenzofuran-3-amine.

What is the SMILES notation for N-[2-(4a,8a-dihydronaphthalen-2-yl)phenyl]-9-naphtho[2,3-f][1,3]benzoxazol-2-yl-N-(4-phenylphenyl)dibenzofuran-3-amine?

The canonical SMILES for N-[2-(4a,8a-dihydronaphthalen-2-yl)phenyl]-9-naphtho[2,3-f][1,3]benzoxazol-2-yl-N-(4-phenylphenyl)dibenzofuran-3-amine is C1=CC2C=CC(c3ccccc3N(c3ccc(-c4ccccc4)cc3)c3ccc4c(c3)oc3cccc(-c5nc6cc7cc8ccccc8cc7cc6o5)c34)=CC2C=C1.

What is the InChIKey of N-[2-(4a,8a-dihydronaphthalen-2-yl)phenyl]-9-naphtho[2,3-f][1,3]benzoxazol-2-yl-N-(4-phenylphenyl)dibenzofuran-3-amine?

The InChIKey is HFGVVPSZGHBXAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H36N2O2/c1-2-11-35(12-3-1)37-23-25-44(26-24-37)57(50-19-9-8-17-46(50)41-22-21-36-13-4-5-14-38(36)29-41)45-27-28-47-52(34-45)58-51-20-10-18-48(54(47)51)55-56-49-32-42-30-39-15-6-7-16-40(39)31-43(42)33-53(49)59-55/h1-34,36,38H.

What are the key properties of N-[2-(4a,8a-dihydronaphthalen-2-yl)phenyl]-9-naphtho[2,3-f][1,3]benzoxazol-2-yl-N-(4-phenylphenyl)dibenzofuran-3-amine?

N-[2-(4a,8a-dihydronaphthalen-2-yl)phenyl]-9-naphtho[2,3-f][1,3]benzoxazol-2-yl-N-(4-phenylphenyl)dibenzofuran-3-amine has a molecular weight of 756.91 g/mol, XLogP of 15.15, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4a,8a-dihydronaphthalen-2-yl)phenyl]-9-naphtho[2,3-f][1,3]benzoxazol-2-yl-N-(4-phenylphenyl)dibenzofuran-3-amine is sourced from PubChem (CID 177082081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).