N-phenanthren-3-yl-3'-spiro[cyclopentane-1,9'-fluorene]-2'-yl-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine

C74H49N — CID 138730851

About N-phenanthren-3-yl-3'-spiro[cyclopentane-1,9'-fluorene]-2'-yl-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine

N-phenanthren-3-yl-3'-spiro[cyclopentane-1,9'-fluorene]-2'-yl-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine (PubChem CID 138730851) has the molecular formula C74H49N and a molecular weight of 952.21 g/mol. Its IUPAC name is N-phenanthren-3-yl-3'-spiro[cyclopentane-1,9'-fluorene]-2'-yl-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine.

Molecular Properties

• Compound Name: N-phenanthren-3-yl-3'-spiro[cyclopentane-1,9'-fluorene]-2'-yl-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine
• PubChem CID: 138730851
• Molecular Formula: C74H49N
• Molecular Weight: 952.21 g/mol
• Exact Mass: 951.39
• IUPAC Name: N-phenanthren-3-yl-3'-spiro[cyclopentane-1,9'-fluorene]-2'-yl-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine
• SMILES: c1ccc2c(c1)-c1ccc(-c3cc4c(cc3N(c3ccc5ccc6ccccc6c5c3)c3ccc5c6ccccc6c6ccccc6c5c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)cc1C21CCCC1
• InChI: InChI=1S/C74H49N/c1-2-18-51-46(17-1)31-32-47-33-35-49(42-62(47)51)75(50-36-38-56-54-21-4-3-19-52(54)53-20-5-6-22-55(53)64(56)43-50)72-45-71-65(44-63(72)48-34-37-61-57-23-7-11-27-66(57)73(70(61)41-48)39-15-16-40-73)60-26-10-14-30-69(60)74(71)67-28-12-8-24-58(67)59-25-9-13-29-68(59)74/h1-14,17-38,41-45H,15-16,39-40H2
• InChIKey: VPRQEJABAVCWBT-UHFFFAOYSA-N
• XLogP: 19.77
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	952.21
LogP ≤ 5	19.77
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-phenanthren-3-yl-3'-spiro[cyclopentane-1,9'-fluorene]-2'-yl-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine?

The IUPAC name of N-phenanthren-3-yl-3'-spiro[cyclopentane-1,9'-fluorene]-2'-yl-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine (CID 138730851) is N-phenanthren-3-yl-3'-spiro[cyclopentane-1,9'-fluorene]-2'-yl-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine.

What is the SMILES notation for N-phenanthren-3-yl-3'-spiro[cyclopentane-1,9'-fluorene]-2'-yl-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine?

The canonical SMILES for N-phenanthren-3-yl-3'-spiro[cyclopentane-1,9'-fluorene]-2'-yl-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine is c1ccc2c(c1)-c1ccc(-c3cc4c(cc3N(c3ccc5ccc6ccccc6c5c3)c3ccc5c6ccccc6c6ccccc6c5c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)cc1C21CCCC1.

What is the InChIKey of N-phenanthren-3-yl-3'-spiro[cyclopentane-1,9'-fluorene]-2'-yl-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine?

The InChIKey is VPRQEJABAVCWBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H49N/c1-2-18-51-46(17-1)31-32-47-33-35-49(42-62(47)51)75(50-36-38-56-54-21-4-3-19-52(54)53-20-5-6-22-55(53)64(56)43-50)72-45-71-65(44-63(72)48-34-37-61-57-23-7-11-27-66(57)73(70(61)41-48)39-15-16-40-73)60-26-10-14-30-69(60)74(71)67-28-12-8-24-58(67)59-25-9-13-29-68(59)74/h1-14,17-38,41-45H,15-16,39-40H2.

What are the key properties of N-phenanthren-3-yl-3'-spiro[cyclopentane-1,9'-fluorene]-2'-yl-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine?

N-phenanthren-3-yl-3'-spiro[cyclopentane-1,9'-fluorene]-2'-yl-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine has a molecular weight of 952.21 g/mol, XLogP of 19.77, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for N-phenanthren-3-yl-3'-spiro[cyclopentane-1,9'-fluorene]-2'-yl-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine is sourced from PubChem (CID 138730851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).