2'-[3-(9,9-dimethylfluoren-2-yl)-10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]spiro[cyclopentane-1,9'-fluorene]

C61H48 — CID 59195936

About 2'-[3-(9,9-dimethylfluoren-2-yl)-10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]spiro[cyclopentane-1,9'-fluorene]

2'-[3-(9,9-dimethylfluoren-2-yl)-10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]spiro[cyclopentane-1,9'-fluorene] (PubChem CID 59195936) has the molecular formula C61H48 and a molecular weight of 781.06 g/mol. Its IUPAC name is 2'-[3-(9,9-dimethylfluoren-2-yl)-10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]spiro[cyclopentane-1,9'-fluorene].

Molecular Properties

• Compound Name: 2'-[3-(9,9-dimethylfluoren-2-yl)-10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]spiro[cyclopentane-1,9'-fluorene]
• PubChem CID: 59195936
• Molecular Formula: C61H48
• Molecular Weight: 781.06 g/mol
• Exact Mass: 780.38
• IUPAC Name: 2'-[3-(9,9-dimethylfluoren-2-yl)-10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]spiro[cyclopentane-1,9'-fluorene]
• SMILES: CC1(C)c2ccccc2-c2cc(-c3c4ccccc4c(-c4ccc5c(c4)C4(CCCC4)c4ccccc4-5)c4ccc(-c5ccc6c(c5)C(C)(C)c5ccccc5-6)cc34)ccc21
• InChI: InChI=1S/C61H48/c1-59(2)52-21-11-8-17-43(52)49-34-39(26-30-53(49)59)58-47-19-6-5-18-46(47)57(40-25-28-45-42-16-9-12-22-54(42)61(56(45)36-40)31-13-14-32-61)48-29-24-37(33-50(48)58)38-23-27-44-41-15-7-10-20-51(41)60(3,4)55(44)35-38/h5-12,15-30,33-36H,13-14,31-32H2,1-4H3
• InChIKey: VLPOFJJTJOAWNQ-UHFFFAOYSA-N
• XLogP: 16.45
• TPSA: 0.00 Ų
• Rotatable Bonds: 3
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.06
LogP ≤ 5	16.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2'-[3-(9,9-dimethylfluoren-2-yl)-10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]spiro[cyclopentane-1,9'-fluorene]?

The IUPAC name of 2'-[3-(9,9-dimethylfluoren-2-yl)-10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]spiro[cyclopentane-1,9'-fluorene] (CID 59195936) is 2'-[3-(9,9-dimethylfluoren-2-yl)-10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]spiro[cyclopentane-1,9'-fluorene].

What is the SMILES notation for 2'-[3-(9,9-dimethylfluoren-2-yl)-10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]spiro[cyclopentane-1,9'-fluorene]?

The canonical SMILES for 2'-[3-(9,9-dimethylfluoren-2-yl)-10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]spiro[cyclopentane-1,9'-fluorene] is CC1(C)c2ccccc2-c2cc(-c3c4ccccc4c(-c4ccc5c(c4)C4(CCCC4)c4ccccc4-5)c4ccc(-c5ccc6c(c5)C(C)(C)c5ccccc5-6)cc34)ccc21.

What is the InChIKey of 2'-[3-(9,9-dimethylfluoren-2-yl)-10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]spiro[cyclopentane-1,9'-fluorene]?

The InChIKey is VLPOFJJTJOAWNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H48/c1-59(2)52-21-11-8-17-43(52)49-34-39(26-30-53(49)59)58-47-19-6-5-18-46(47)57(40-25-28-45-42-16-9-12-22-54(42)61(56(45)36-40)31-13-14-32-61)48-29-24-37(33-50(48)58)38-23-27-44-41-15-7-10-20-51(41)60(3,4)55(44)35-38/h5-12,15-30,33-36H,13-14,31-32H2,1-4H3.

What are the key properties of 2'-[3-(9,9-dimethylfluoren-2-yl)-10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]spiro[cyclopentane-1,9'-fluorene]?

2'-[3-(9,9-dimethylfluoren-2-yl)-10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]spiro[cyclopentane-1,9'-fluorene] has a molecular weight of 781.06 g/mol, XLogP of 16.45, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 2'-[3-(9,9-dimethylfluoren-2-yl)-10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]spiro[cyclopentane-1,9'-fluorene] is sourced from PubChem (CID 59195936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).