3'-phenanthren-3-yl-N-spiro[cyclopentane-1,9'-fluorene]-4'-yl-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine

C74H49N — CID 138728994

About 3'-phenanthren-3-yl-N-spiro[cyclopentane-1,9'-fluorene]-4'-yl-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine

3'-phenanthren-3-yl-N-spiro[cyclopentane-1,9'-fluorene]-4'-yl-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine (PubChem CID 138728994) has the molecular formula C74H49N and a molecular weight of 952.21 g/mol. Its IUPAC name is 3'-phenanthren-3-yl-N-spiro[cyclopentane-1,9'-fluorene]-4'-yl-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine.

Molecular Properties

• Compound Name: 3'-phenanthren-3-yl-N-spiro[cyclopentane-1,9'-fluorene]-4'-yl-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine
• PubChem CID: 138728994
• Molecular Formula: C74H49N
• Molecular Weight: 952.21 g/mol
• Exact Mass: 951.39
• IUPAC Name: 3'-phenanthren-3-yl-N-spiro[cyclopentane-1,9'-fluorene]-4'-yl-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine
• SMILES: c1ccc2c(c1)-c1c(N(c3ccc4c5ccccc5c5ccccc5c4c3)c3cc4c(cc3-c3ccc5ccc6ccccc6c5c3)-c3ccccc3C43c4ccccc4-c4ccccc43)cccc1C21CCCC1
• InChI: InChI=1S/C74H49N/c1-2-19-50-46(18-1)34-35-47-36-37-48(42-60(47)50)61-44-63-58-26-9-14-31-67(58)74(65-29-12-7-24-56(65)57-25-8-13-30-66(57)74)69(63)45-71(61)75(70-33-17-32-68-72(70)59-27-10-11-28-64(59)73(68)40-15-16-41-73)49-38-39-55-53-22-4-3-20-51(53)52-21-5-6-23-54(52)62(55)43-49/h1-14,17-39,42-45H,15-16,40-41H2
• InChIKey: KTGICMJZKDAMDA-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 3'-phenanthren-3-yl-N-spiro[cyclopentane-1,9'-fluorene]-4'-yl-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine?

The IUPAC name of 3'-phenanthren-3-yl-N-spiro[cyclopentane-1,9'-fluorene]-4'-yl-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine (CID 138728994) is 3'-phenanthren-3-yl-N-spiro[cyclopentane-1,9'-fluorene]-4'-yl-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine.

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

The canonical SMILES for 3'-phenanthren-3-yl-N-spiro[cyclopentane-1,9'-fluorene]-4'-yl-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine is c1ccc2c(c1)-c1c(N(c3ccc4c5ccccc5c5ccccc5c4c3)c3cc4c(cc3-c3ccc5ccc6ccccc6c5c3)-c3ccccc3C43c4ccccc4-c4ccccc43)cccc1C21CCCC1.

What is the InChIKey of 3'-phenanthren-3-yl-N-spiro[cyclopentane-1,9'-fluorene]-4'-yl-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine?

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

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

3'-phenanthren-3-yl-N-spiro[cyclopentane-1,9'-fluorene]-4'-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 3'-phenanthren-3-yl-N-spiro[cyclopentane-1,9'-fluorene]-4'-yl-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine is sourced from PubChem (CID 138728994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).