4-[8-(9,9-dimethyl-10H-acridin-4-yl)-10-spiro[cyclopentane-1,9'-fluorene]-4'-ylanthracen-1-yl]-9,9-dimethyl-10-phenylacridine

C67H54N2 — CID 162006739

About 4-[8-(9,9-dimethyl-10H-acridin-4-yl)-10-spiro[cyclopentane-1,9'-fluorene]-4'-ylanthracen-1-yl]-9,9-dimethyl-10-phenylacridine

4-[8-(9,9-dimethyl-10H-acridin-4-yl)-10-spiro[cyclopentane-1,9'-fluorene]-4'-ylanthracen-1-yl]-9,9-dimethyl-10-phenylacridine (PubChem CID 162006739) has the molecular formula C67H54N2 and a molecular weight of 887.18 g/mol. Its IUPAC name is 4-[8-(9,9-dimethyl-10H-acridin-4-yl)-10-spiro[cyclopentane-1,9'-fluorene]-4'-ylanthracen-1-yl]-9,9-dimethyl-10-phenylacridine.

Molecular Properties

• Compound Name: 4-[8-(9,9-dimethyl-10H-acridin-4-yl)-10-spiro[cyclopentane-1,9'-fluorene]-4'-ylanthracen-1-yl]-9,9-dimethyl-10-phenylacridine
• PubChem CID: 162006739
• Molecular Formula: C67H54N2
• Molecular Weight: 887.18 g/mol
• Exact Mass: 886.43
• IUPAC Name: 4-[8-(9,9-dimethyl-10H-acridin-4-yl)-10-spiro[cyclopentane-1,9'-fluorene]-4'-ylanthracen-1-yl]-9,9-dimethyl-10-phenylacridine
• SMILES: CC1(C)c2ccccc2Nc2c(-c3cccc4c(-c5cccc6c5-c5ccccc5C65CCCC5)c5cccc(-c6cccc7c6N(c6ccccc6)c6ccccc6C7(C)C)c5cc34)cccc21
• InChI: InChI=1S/C67H54N2/c1-65(2)54-32-10-12-37-59(54)68-63-47(28-18-35-57(63)65)43-24-16-26-45-51(43)41-52-44(48-29-19-36-58-64(48)69(42-21-6-5-7-22-42)60-38-13-11-33-55(60)66(58,3)4)25-17-27-46(52)61(45)50-30-20-34-56-62(50)49-23-8-9-31-53(49)67(56)39-14-15-40-67/h5-13,16-38,41,68H,14-15,39-40H2,1-4H3
• InChIKey: AOTNUTHKFLYRPJ-UHFFFAOYSA-N
• XLogP: 18.33
• TPSA: 15.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	887.18
LogP ≤ 5	18.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[8-(9,9-dimethyl-10H-acridin-4-yl)-10-spiro[cyclopentane-1,9'-fluorene]-4'-ylanthracen-1-yl]-9,9-dimethyl-10-phenylacridine?

The IUPAC name of 4-[8-(9,9-dimethyl-10H-acridin-4-yl)-10-spiro[cyclopentane-1,9'-fluorene]-4'-ylanthracen-1-yl]-9,9-dimethyl-10-phenylacridine (CID 162006739) is 4-[8-(9,9-dimethyl-10H-acridin-4-yl)-10-spiro[cyclopentane-1,9'-fluorene]-4'-ylanthracen-1-yl]-9,9-dimethyl-10-phenylacridine.

What is the SMILES notation for 4-[8-(9,9-dimethyl-10H-acridin-4-yl)-10-spiro[cyclopentane-1,9'-fluorene]-4'-ylanthracen-1-yl]-9,9-dimethyl-10-phenylacridine?

The canonical SMILES for 4-[8-(9,9-dimethyl-10H-acridin-4-yl)-10-spiro[cyclopentane-1,9'-fluorene]-4'-ylanthracen-1-yl]-9,9-dimethyl-10-phenylacridine is CC1(C)c2ccccc2Nc2c(-c3cccc4c(-c5cccc6c5-c5ccccc5C65CCCC5)c5cccc(-c6cccc7c6N(c6ccccc6)c6ccccc6C7(C)C)c5cc34)cccc21.

What is the InChIKey of 4-[8-(9,9-dimethyl-10H-acridin-4-yl)-10-spiro[cyclopentane-1,9'-fluorene]-4'-ylanthracen-1-yl]-9,9-dimethyl-10-phenylacridine?

The InChIKey is AOTNUTHKFLYRPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H54N2/c1-65(2)54-32-10-12-37-59(54)68-63-47(28-18-35-57(63)65)43-24-16-26-45-51(43)41-52-44(48-29-19-36-58-64(48)69(42-21-6-5-7-22-42)60-38-13-11-33-55(60)66(58,3)4)25-17-27-46(52)61(45)50-30-20-34-56-62(50)49-23-8-9-31-53(49)67(56)39-14-15-40-67/h5-13,16-38,41,68H,14-15,39-40H2,1-4H3.

What are the key properties of 4-[8-(9,9-dimethyl-10H-acridin-4-yl)-10-spiro[cyclopentane-1,9'-fluorene]-4'-ylanthracen-1-yl]-9,9-dimethyl-10-phenylacridine?

4-[8-(9,9-dimethyl-10H-acridin-4-yl)-10-spiro[cyclopentane-1,9'-fluorene]-4'-ylanthracen-1-yl]-9,9-dimethyl-10-phenylacridine has a molecular weight of 887.18 g/mol, XLogP of 18.33, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-(9,9-dimethyl-10H-acridin-4-yl)-10-spiro[cyclopentane-1,9'-fluorene]-4'-ylanthracen-1-yl]-9,9-dimethyl-10-phenylacridine is sourced from PubChem (CID 162006739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).