10-(9,9-dimethyl-1,2,3,4,4a,9a-hexahydrofluoren-2-yl)-9-(9,9-dimethylfluoren-2-yl)-2-(10-phenylanthracen-9-yl)anthracene

C64H52 — CID 176754844

About 10-(9,9-dimethyl-1,2,3,4,4a,9a-hexahydrofluoren-2-yl)-9-(9,9-dimethylfluoren-2-yl)-2-(10-phenylanthracen-9-yl)anthracene

10-(9,9-dimethyl-1,2,3,4,4a,9a-hexahydrofluoren-2-yl)-9-(9,9-dimethylfluoren-2-yl)-2-(10-phenylanthracen-9-yl)anthracene (PubChem CID 176754844) has the molecular formula C64H52 and a molecular weight of 821.12 g/mol. Its IUPAC name is 10-(9,9-dimethyl-1,2,3,4,4a,9a-hexahydrofluoren-2-yl)-9-(9,9-dimethylfluoren-2-yl)-2-(10-phenylanthracen-9-yl)anthracene.

Molecular Properties

• Compound Name: 10-(9,9-dimethyl-1,2,3,4,4a,9a-hexahydrofluoren-2-yl)-9-(9,9-dimethylfluoren-2-yl)-2-(10-phenylanthracen-9-yl)anthracene
• PubChem CID: 176754844
• Molecular Formula: C64H52
• Molecular Weight: 821.12 g/mol
• Exact Mass: 820.41
• IUPAC Name: 10-(9,9-dimethyl-1,2,3,4,4a,9a-hexahydrofluoren-2-yl)-9-(9,9-dimethylfluoren-2-yl)-2-(10-phenylanthracen-9-yl)anthracene
• SMILES: CC1(C)c2ccccc2-c2ccc(-c3c4ccccc4c(C4CCC5c6ccccc6C(C)(C)C5C4)c4ccc(-c5c6ccccc6c(-c6ccccc6)c6ccccc56)cc34)cc21
• InChI: InChI=1S/C64H52/c1-63(2)55-28-16-14-20-43(55)45-33-30-41(37-57(45)63)61-51-26-12-13-27-52(51)62(42-31-34-46-44-21-15-17-29-56(44)64(3,4)58(46)38-42)54-36-40(32-35-53(54)61)60-49-24-10-8-22-47(49)59(39-18-6-5-7-19-39)48-23-9-11-25-50(48)60/h5-29,31-32,34-36,38,41,45,57H,30,33,37H2,1-4H3
• InChIKey: WQWDYUNTHCSYBO-UHFFFAOYSA-N
• XLogP: 17.57
• TPSA: 0.00 Ų
• Rotatable Bonds: 4
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.12
LogP ≤ 5	17.57
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 10-(9,9-dimethyl-1,2,3,4,4a,9a-hexahydrofluoren-2-yl)-9-(9,9-dimethylfluoren-2-yl)-2-(10-phenylanthracen-9-yl)anthracene?

The IUPAC name of 10-(9,9-dimethyl-1,2,3,4,4a,9a-hexahydrofluoren-2-yl)-9-(9,9-dimethylfluoren-2-yl)-2-(10-phenylanthracen-9-yl)anthracene (CID 176754844) is 10-(9,9-dimethyl-1,2,3,4,4a,9a-hexahydrofluoren-2-yl)-9-(9,9-dimethylfluoren-2-yl)-2-(10-phenylanthracen-9-yl)anthracene.

What is the SMILES notation for 10-(9,9-dimethyl-1,2,3,4,4a,9a-hexahydrofluoren-2-yl)-9-(9,9-dimethylfluoren-2-yl)-2-(10-phenylanthracen-9-yl)anthracene?

The canonical SMILES for 10-(9,9-dimethyl-1,2,3,4,4a,9a-hexahydrofluoren-2-yl)-9-(9,9-dimethylfluoren-2-yl)-2-(10-phenylanthracen-9-yl)anthracene is CC1(C)c2ccccc2-c2ccc(-c3c4ccccc4c(C4CCC5c6ccccc6C(C)(C)C5C4)c4ccc(-c5c6ccccc6c(-c6ccccc6)c6ccccc56)cc34)cc21.

What is the InChIKey of 10-(9,9-dimethyl-1,2,3,4,4a,9a-hexahydrofluoren-2-yl)-9-(9,9-dimethylfluoren-2-yl)-2-(10-phenylanthracen-9-yl)anthracene?

The InChIKey is WQWDYUNTHCSYBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H52/c1-63(2)55-28-16-14-20-43(55)45-33-30-41(37-57(45)63)61-51-26-12-13-27-52(51)62(42-31-34-46-44-21-15-17-29-56(44)64(3,4)58(46)38-42)54-36-40(32-35-53(54)61)60-49-24-10-8-22-47(49)59(39-18-6-5-7-19-39)48-23-9-11-25-50(48)60/h5-29,31-32,34-36,38,41,45,57H,30,33,37H2,1-4H3.

What are the key properties of 10-(9,9-dimethyl-1,2,3,4,4a,9a-hexahydrofluoren-2-yl)-9-(9,9-dimethylfluoren-2-yl)-2-(10-phenylanthracen-9-yl)anthracene?

10-(9,9-dimethyl-1,2,3,4,4a,9a-hexahydrofluoren-2-yl)-9-(9,9-dimethylfluoren-2-yl)-2-(10-phenylanthracen-9-yl)anthracene has a molecular weight of 821.12 g/mol, XLogP of 17.57, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(9,9-dimethyl-1,2,3,4,4a,9a-hexahydrofluoren-2-yl)-9-(9,9-dimethylfluoren-2-yl)-2-(10-phenylanthracen-9-yl)anthracene is sourced from PubChem (CID 176754844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).