4-cyclohepta-1,4,6-trien-1-yl-2-(9,9-dimethyl-6'-phenanthren-3-ylspiro[anthracene-10,9'-fluorene]-4'-yl)-6-phenylpyridine

C60H43N — CID 155475816

About 4-cyclohepta-1,4,6-trien-1-yl-2-(9,9-dimethyl-6'-phenanthren-3-ylspiro[anthracene-10,9'-fluorene]-4'-yl)-6-phenylpyridine

4-cyclohepta-1,4,6-trien-1-yl-2-(9,9-dimethyl-6'-phenanthren-3-ylspiro[anthracene-10,9'-fluorene]-4'-yl)-6-phenylpyridine (PubChem CID 155475816) has the molecular formula C60H43N and a molecular weight of 778.01 g/mol. Its IUPAC name is 4-cyclohepta-1,4,6-trien-1-yl-2-(9,9-dimethyl-6'-phenanthren-3-ylspiro[anthracene-10,9'-fluorene]-4'-yl)-6-phenylpyridine.

Molecular Properties

• Compound Name: 4-cyclohepta-1,4,6-trien-1-yl-2-(9,9-dimethyl-6'-phenanthren-3-ylspiro[anthracene-10,9'-fluorene]-4'-yl)-6-phenylpyridine
• PubChem CID: 155475816
• Molecular Formula: C60H43N
• Molecular Weight: 778.01 g/mol
• Exact Mass: 777.34
• IUPAC Name: 4-cyclohepta-1,4,6-trien-1-yl-2-(9,9-dimethyl-6'-phenanthren-3-ylspiro[anthracene-10,9'-fluorene]-4'-yl)-6-phenylpyridine
• SMILES: CC1(C)c2ccccc2C2(c3ccc(-c4ccc5ccc6ccccc6c5c4)cc3-c3c(-c4cc(C5=CCC=CC=C5)cc(-c5ccccc5)n4)cccc32)c2ccccc21
• InChI: InChI=1S/C60H43N/c1-59(2)51-24-12-14-26-53(51)60(54-27-15-13-25-52(54)59)50-34-33-44(43-32-31-41-30-29-40-19-10-11-22-46(40)48(41)35-43)36-49(50)58-47(23-16-28-55(58)60)57-38-45(39-17-6-3-4-7-18-39)37-56(61-57)42-20-8-5-9-21-42/h3-6,8-38H,7H2,1-2H3
• InChIKey: GZKQKTXCGRHLMP-UHFFFAOYSA-N
• XLogP: 15.29
• TPSA: 12.89 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.01
LogP ≤ 5	15.29
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 4-cyclohepta-1,4,6-trien-1-yl-2-(9,9-dimethyl-6'-phenanthren-3-ylspiro[anthracene-10,9'-fluorene]-4'-yl)-6-phenylpyridine?

The IUPAC name of 4-cyclohepta-1,4,6-trien-1-yl-2-(9,9-dimethyl-6'-phenanthren-3-ylspiro[anthracene-10,9'-fluorene]-4'-yl)-6-phenylpyridine (CID 155475816) is 4-cyclohepta-1,4,6-trien-1-yl-2-(9,9-dimethyl-6'-phenanthren-3-ylspiro[anthracene-10,9'-fluorene]-4'-yl)-6-phenylpyridine.

What is the SMILES notation for 4-cyclohepta-1,4,6-trien-1-yl-2-(9,9-dimethyl-6'-phenanthren-3-ylspiro[anthracene-10,9'-fluorene]-4'-yl)-6-phenylpyridine?

The canonical SMILES for 4-cyclohepta-1,4,6-trien-1-yl-2-(9,9-dimethyl-6'-phenanthren-3-ylspiro[anthracene-10,9'-fluorene]-4'-yl)-6-phenylpyridine is CC1(C)c2ccccc2C2(c3ccc(-c4ccc5ccc6ccccc6c5c4)cc3-c3c(-c4cc(C5=CCC=CC=C5)cc(-c5ccccc5)n4)cccc32)c2ccccc21.

What is the InChIKey of 4-cyclohepta-1,4,6-trien-1-yl-2-(9,9-dimethyl-6'-phenanthren-3-ylspiro[anthracene-10,9'-fluorene]-4'-yl)-6-phenylpyridine?

The InChIKey is GZKQKTXCGRHLMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H43N/c1-59(2)51-24-12-14-26-53(51)60(54-27-15-13-25-52(54)59)50-34-33-44(43-32-31-41-30-29-40-19-10-11-22-46(40)48(41)35-43)36-49(50)58-47(23-16-28-55(58)60)57-38-45(39-17-6-3-4-7-18-39)37-56(61-57)42-20-8-5-9-21-42/h3-6,8-38H,7H2,1-2H3.

What are the key properties of 4-cyclohepta-1,4,6-trien-1-yl-2-(9,9-dimethyl-6'-phenanthren-3-ylspiro[anthracene-10,9'-fluorene]-4'-yl)-6-phenylpyridine?

4-cyclohepta-1,4,6-trien-1-yl-2-(9,9-dimethyl-6'-phenanthren-3-ylspiro[anthracene-10,9'-fluorene]-4'-yl)-6-phenylpyridine has a molecular weight of 778.01 g/mol, XLogP of 15.29, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyclohepta-1,4,6-trien-1-yl-2-(9,9-dimethyl-6'-phenanthren-3-ylspiro[anthracene-10,9'-fluorene]-4'-yl)-6-phenylpyridine is sourced from PubChem (CID 155475816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).