4'-[4,5-bis(10-ethylspiro[acridine-9,9'-fluorene]-4-yl)anthracen-9-yl]-10-ethylspiro[acridine-9,9'-fluorene]

C95H67N3 — CID 155334962

About 4'-[4,5-bis(10-ethylspiro[acridine-9,9'-fluorene]-4-yl)anthracen-9-yl]-10-ethylspiro[acridine-9,9'-fluorene]

4'-[4,5-bis(10-ethylspiro[acridine-9,9'-fluorene]-4-yl)anthracen-9-yl]-10-ethylspiro[acridine-9,9'-fluorene] (PubChem CID 155334962) has the molecular formula C95H67N3 and a molecular weight of 1250.60 g/mol. Its IUPAC name is 4'-[4,5-bis(10-ethylspiro[acridine-9,9'-fluorene]-4-yl)anthracen-9-yl]-10-ethylspiro[acridine-9,9'-fluorene].

Molecular Properties

• Compound Name: 4'-[4,5-bis(10-ethylspiro[acridine-9,9'-fluorene]-4-yl)anthracen-9-yl]-10-ethylspiro[acridine-9,9'-fluorene]
• PubChem CID: 155334962
• Molecular Formula: C95H67N3
• Molecular Weight: 1250.60 g/mol
• Exact Mass: 1249.53
• IUPAC Name: 4'-[4,5-bis(10-ethylspiro[acridine-9,9'-fluorene]-4-yl)anthracen-9-yl]-10-ethylspiro[acridine-9,9'-fluorene]
• SMILES: CCN1c2ccccc2C2(c3ccccc3-c3c(-c4c5cccc(-c6cccc7c6N(CC)c6ccccc6C76c7ccccc7-c7ccccc76)c5cc5c(-c6cccc7c6N(CC)c6ccccc6C76c7ccccc7-c7ccccc76)cccc45)cccc32)c2ccccc21
• InChI: InChI=1S/C95H67N3/c1-4-96-85-54-21-17-47-78(85)95(79-48-18-22-55-86(79)96)77-46-16-11-34-69(77)90-70(41-29-51-82(90)95)89-65-37-25-35-59(67-39-27-52-83-91(67)97(5-2)87-56-23-19-49-80(87)93(83)73-42-12-7-30-61(73)62-31-8-13-43-74(62)93)71(65)58-72-60(36-26-38-66(72)89)68-40-28-53-84-92(68)98(6-3)88-57-24-20-50-81(88)94(84)75-44-14-9-32-63(75)64-33-10-15-45-76(64)94/h7-58H,4-6H2,1-3H3
• InChIKey: ATCNUQJDWHIFQG-UHFFFAOYSA-N
• XLogP: 23.50
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1250.60
LogP ≤ 5	23.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4'-[4,5-bis(10-ethylspiro[acridine-9,9'-fluorene]-4-yl)anthracen-9-yl]-10-ethylspiro[acridine-9,9'-fluorene]?

The IUPAC name of 4'-[4,5-bis(10-ethylspiro[acridine-9,9'-fluorene]-4-yl)anthracen-9-yl]-10-ethylspiro[acridine-9,9'-fluorene] (CID 155334962) is 4'-[4,5-bis(10-ethylspiro[acridine-9,9'-fluorene]-4-yl)anthracen-9-yl]-10-ethylspiro[acridine-9,9'-fluorene].

What is the SMILES notation for 4'-[4,5-bis(10-ethylspiro[acridine-9,9'-fluorene]-4-yl)anthracen-9-yl]-10-ethylspiro[acridine-9,9'-fluorene]?

The canonical SMILES for 4'-[4,5-bis(10-ethylspiro[acridine-9,9'-fluorene]-4-yl)anthracen-9-yl]-10-ethylspiro[acridine-9,9'-fluorene] is CCN1c2ccccc2C2(c3ccccc3-c3c(-c4c5cccc(-c6cccc7c6N(CC)c6ccccc6C76c7ccccc7-c7ccccc76)c5cc5c(-c6cccc7c6N(CC)c6ccccc6C76c7ccccc7-c7ccccc76)cccc45)cccc32)c2ccccc21.

What is the InChIKey of 4'-[4,5-bis(10-ethylspiro[acridine-9,9'-fluorene]-4-yl)anthracen-9-yl]-10-ethylspiro[acridine-9,9'-fluorene]?

The InChIKey is ATCNUQJDWHIFQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C95H67N3/c1-4-96-85-54-21-17-47-78(85)95(79-48-18-22-55-86(79)96)77-46-16-11-34-69(77)90-70(41-29-51-82(90)95)89-65-37-25-35-59(67-39-27-52-83-91(67)97(5-2)87-56-23-19-49-80(87)93(83)73-42-12-7-30-61(73)62-31-8-13-43-74(62)93)71(65)58-72-60(36-26-38-66(72)89)68-40-28-53-84-92(68)98(6-3)88-57-24-20-50-81(88)94(84)75-44-14-9-32-63(75)64-33-10-15-45-76(64)94/h7-58H,4-6H2,1-3H3.

What are the key properties of 4'-[4,5-bis(10-ethylspiro[acridine-9,9'-fluorene]-4-yl)anthracen-9-yl]-10-ethylspiro[acridine-9,9'-fluorene]?

4'-[4,5-bis(10-ethylspiro[acridine-9,9'-fluorene]-4-yl)anthracen-9-yl]-10-ethylspiro[acridine-9,9'-fluorene] has a molecular weight of 1250.60 g/mol, XLogP of 23.50, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4'-[4,5-bis(10-ethylspiro[acridine-9,9'-fluorene]-4-yl)anthracen-9-yl]-10-ethylspiro[acridine-9,9'-fluorene] is sourced from PubChem (CID 155334962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).