N-naphthalen-1-yl-3'-(4-phenanthren-3-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine

C73H45N — CID 138729121

About N-naphthalen-1-yl-3'-(4-phenanthren-3-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine

N-naphthalen-1-yl-3'-(4-phenanthren-3-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine (PubChem CID 138729121) has the molecular formula C73H45N and a molecular weight of 936.17 g/mol. Its IUPAC name is N-naphthalen-1-yl-3'-(4-phenanthren-3-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine.

Molecular Properties

• Compound Name: N-naphthalen-1-yl-3'-(4-phenanthren-3-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine
• PubChem CID: 138729121
• Molecular Formula: C73H45N
• Molecular Weight: 936.17 g/mol
• Exact Mass: 935.36
• IUPAC Name: N-naphthalen-1-yl-3'-(4-phenanthren-3-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine
• SMILES: c1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2cc(-c3ccc(-c4ccc5ccc6ccccc6c5c4)cc3)c(N(c3ccc4c5ccccc5c5ccccc5c4c3)c3cccc4ccccc34)cc21
• InChI: InChI=1S/C73H45N/c1-3-19-53-48(17-1)36-37-49-38-39-51(42-63(49)53)46-32-34-50(35-33-46)64-44-66-62-27-11-14-30-69(62)73(67-28-12-9-25-60(67)61-26-10-13-29-68(61)73)70(66)45-72(64)74(71-31-15-18-47-16-2-4-20-54(47)71)52-40-41-59-57-23-6-5-21-55(57)56-22-7-8-24-58(56)65(59)43-52/h1-45H
• InChIKey: JBLPOOUFGDZLDM-UHFFFAOYSA-N
• XLogP: 19.75
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	936.17
LogP ≤ 5	19.75
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-naphthalen-1-yl-3'-(4-phenanthren-3-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine?

The IUPAC name of N-naphthalen-1-yl-3'-(4-phenanthren-3-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine (CID 138729121) is N-naphthalen-1-yl-3'-(4-phenanthren-3-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine.

What is the SMILES notation for N-naphthalen-1-yl-3'-(4-phenanthren-3-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine?

The canonical SMILES for N-naphthalen-1-yl-3'-(4-phenanthren-3-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine is c1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2cc(-c3ccc(-c4ccc5ccc6ccccc6c5c4)cc3)c(N(c3ccc4c5ccccc5c5ccccc5c4c3)c3cccc4ccccc34)cc21.

What is the InChIKey of N-naphthalen-1-yl-3'-(4-phenanthren-3-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine?

The InChIKey is JBLPOOUFGDZLDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H45N/c1-3-19-53-48(17-1)36-37-49-38-39-51(42-63(49)53)46-32-34-50(35-33-46)64-44-66-62-27-11-14-30-69(62)73(67-28-12-9-25-60(67)61-26-10-13-29-68(61)73)70(66)45-72(64)74(71-31-15-18-47-16-2-4-20-54(47)71)52-40-41-59-57-23-6-5-21-55(57)56-22-7-8-24-58(56)65(59)43-52/h1-45H.

What are the key properties of N-naphthalen-1-yl-3'-(4-phenanthren-3-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine?

N-naphthalen-1-yl-3'-(4-phenanthren-3-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine has a molecular weight of 936.17 g/mol, XLogP of 19.75, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for N-naphthalen-1-yl-3'-(4-phenanthren-3-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine is sourced from PubChem (CID 138729121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).