10-(9,9-dimethyl-1,2,3,4,4a,9a-hexahydrofluoren-2-yl)-9-(9,9-dimethylfluoren-2-yl)-2-(9,9-dimethyl-7-phenylfluoren-2-yl)anthracene

C65H56 — CID 176754840

About 10-(9,9-dimethyl-1,2,3,4,4a,9a-hexahydrofluoren-2-yl)-9-(9,9-dimethylfluoren-2-yl)-2-(9,9-dimethyl-7-phenylfluoren-2-yl)anthracene

10-(9,9-dimethyl-1,2,3,4,4a,9a-hexahydrofluoren-2-yl)-9-(9,9-dimethylfluoren-2-yl)-2-(9,9-dimethyl-7-phenylfluoren-2-yl)anthracene (PubChem CID 176754840) has the molecular formula C65H56 and a molecular weight of 837.16 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-(9,9-dimethyl-7-phenylfluoren-2-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-(9,9-dimethyl-7-phenylfluoren-2-yl)anthracene
• PubChem CID: 176754840
• Molecular Formula: C65H56
• Molecular Weight: 837.16 g/mol
• Exact Mass: 836.44
• IUPAC Name: 10-(9,9-dimethyl-1,2,3,4,4a,9a-hexahydrofluoren-2-yl)-9-(9,9-dimethylfluoren-2-yl)-2-(9,9-dimethyl-7-phenylfluoren-2-yl)anthracene
• SMILES: CC1(C)c2cc(-c3ccccc3)ccc2-c2ccc(-c3ccc4c(C5CCC6c7ccccc7C(C)(C)C6C5)c5ccccc5c(-c5ccc6c(c5)C(C)(C)c5ccccc5-6)c4c3)cc21
• InChI: InChI=1S/C65H56/c1-63(2)55-22-14-12-18-45(55)47-31-27-43(37-59(47)63)61-51-20-10-11-21-52(51)62(44-28-32-48-46-19-13-15-23-56(46)64(3,4)60(48)38-44)54-34-40(26-33-53(54)61)42-25-30-50-49-29-24-41(39-16-8-7-9-17-39)35-57(49)65(5,6)58(50)36-42/h7-26,28-30,32-36,38,43,47,59H,27,31,37H2,1-6H3
• InChIKey: HHECNAKCANWLJD-UHFFFAOYSA-N
• XLogP: 17.57
• TPSA: 0.00 Ų
• Rotatable Bonds: 4
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	837.16
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-(9,9-dimethyl-7-phenylfluoren-2-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-(9,9-dimethyl-7-phenylfluoren-2-yl)anthracene (CID 176754840) is 10-(9,9-dimethyl-1,2,3,4,4a,9a-hexahydrofluoren-2-yl)-9-(9,9-dimethylfluoren-2-yl)-2-(9,9-dimethyl-7-phenylfluoren-2-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-(9,9-dimethyl-7-phenylfluoren-2-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-(9,9-dimethyl-7-phenylfluoren-2-yl)anthracene is CC1(C)c2cc(-c3ccccc3)ccc2-c2ccc(-c3ccc4c(C5CCC6c7ccccc7C(C)(C)C6C5)c5ccccc5c(-c5ccc6c(c5)C(C)(C)c5ccccc5-6)c4c3)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-(9,9-dimethyl-7-phenylfluoren-2-yl)anthracene?

The InChIKey is HHECNAKCANWLJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H56/c1-63(2)55-22-14-12-18-45(55)47-31-27-43(37-59(47)63)61-51-20-10-11-21-52(51)62(44-28-32-48-46-19-13-15-23-56(46)64(3,4)60(48)38-44)54-34-40(26-33-53(54)61)42-25-30-50-49-29-24-41(39-16-8-7-9-17-39)35-57(49)65(5,6)58(50)36-42/h7-26,28-30,32-36,38,43,47,59H,27,31,37H2,1-6H3.

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-(9,9-dimethyl-7-phenylfluoren-2-yl)anthracene?

10-(9,9-dimethyl-1,2,3,4,4a,9a-hexahydrofluoren-2-yl)-9-(9,9-dimethylfluoren-2-yl)-2-(9,9-dimethyl-7-phenylfluoren-2-yl)anthracene has a molecular weight of 837.16 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-(9,9-dimethyl-7-phenylfluoren-2-yl)anthracene is sourced from PubChem (CID 176754840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).