dimethyl-phenyl-[[7-[4-(trifluoromethyl)phenyl](C60-Ih)[5,6]fulleren-1-yl]methyl]silane

C76H17F3Si — CID 139258134

About dimethyl-phenyl-[[7-[4-(trifluoromethyl)phenyl](C60-Ih)[5,6]fulleren-1-yl]methyl]silane

dimethyl-phenyl-[[7-[4-(trifluoromethyl)phenyl](C60-Ih)[5,6]fulleren-1-yl]methyl]silane (PubChem CID 139258134) has the molecular formula C76H17F3Si and a molecular weight of 1015.05 g/mol. Its IUPAC name is dimethyl-phenyl-[[7-[4-(trifluoromethyl)phenyl](C60-Ih)[5,6]fulleren-1-yl]methyl]silane.

Molecular Properties

• Compound Name: dimethyl-phenyl-[[7-[4-(trifluoromethyl)phenyl](C60-Ih)[5,6]fulleren-1-yl]methyl]silane
• PubChem CID: 139258134
• Molecular Formula: C76H17F3Si
• Molecular Weight: 1015.05 g/mol
• Exact Mass: 1014.11
• IUPAC Name: dimethyl-phenyl-[[7-[4-(trifluoromethyl)phenyl](C60-Ih)[5,6]fulleren-1-yl]methyl]silane
• SMILES: C[Si](C)(CC12c3c4c5c6c7c8c9c%10c(c1c1c%11c2c2c%12c3c5c3c5c%12c%12c2c2c%11c%11c%13c1c%10c1c%10c9c9c7c7c6c3c3c5c5c%12c6c2c%11c2c(c%131)c1c%10c9c9c7c3c3c9c1c2c6c53)C48c1ccc(C(F)(F)F)cc1)c1ccccc1
• InChI: InChI=1S/C76H17F3Si/c1-80(2,15-6-4-3-5-7-15)12-74-68-60-51-44-31-24-18-19-21-17-16-20(18)29(31)35-33-22(16)26-23(17)34-36-30(21)32-25(19)28-27(24)38-46-39(28)48-45(32)52-50(36)54-41(34)43-37(26)42-40(33)53(49(35)51)64(68)66-55(42)56(43)67-65(54)69-61(52)58(48)63-59(46)62(57(60)47(38)44)70(74)72(63)75(69,73(67)71(66)74)13-8-10-14(11-9-13)76(77,78)79/h3-11H,12H2,1-2H3
• InChIKey: YIUYAWSNAHFFIZ-UHFFFAOYSA-N
• XLogP: 20.66
• TPSA: 0.00 Ų
• Rotatable Bonds: 4
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1015.05
LogP ≤ 5	20.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl-phenyl-[[7-[4-(trifluoromethyl)phenyl](C60-Ih)[5,6]fulleren-1-yl]methyl]silane?

The IUPAC name of dimethyl-phenyl-[[7-[4-(trifluoromethyl)phenyl](C60-Ih)[5,6]fulleren-1-yl]methyl]silane (CID 139258134) is dimethyl-phenyl-[[7-[4-(trifluoromethyl)phenyl](C60-Ih)[5,6]fulleren-1-yl]methyl]silane.

What is the SMILES notation for dimethyl-phenyl-[[7-[4-(trifluoromethyl)phenyl](C60-Ih)[5,6]fulleren-1-yl]methyl]silane?

The canonical SMILES for dimethyl-phenyl-[[7-[4-(trifluoromethyl)phenyl](C60-Ih)[5,6]fulleren-1-yl]methyl]silane is C[Si](C)(CC12c3c4c5c6c7c8c9c%10c(c1c1c%11c2c2c%12c3c5c3c5c%12c%12c2c2c%11c%11c%13c1c%10c1c%10c9c9c7c7c6c3c3c5c5c%12c6c2c%11c2c(c%131)c1c%10c9c9c7c3c3c9c1c2c6c53)C48c1ccc(C(F)(F)F)cc1)c1ccccc1.

What is the InChIKey of dimethyl-phenyl-[[7-[4-(trifluoromethyl)phenyl](C60-Ih)[5,6]fulleren-1-yl]methyl]silane?

The InChIKey is YIUYAWSNAHFFIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H17F3Si/c1-80(2,15-6-4-3-5-7-15)12-74-68-60-51-44-31-24-18-19-21-17-16-20(18)29(31)35-33-22(16)26-23(17)34-36-30(21)32-25(19)28-27(24)38-46-39(28)48-45(32)52-50(36)54-41(34)43-37(26)42-40(33)53(49(35)51)64(68)66-55(42)56(43)67-65(54)69-61(52)58(48)63-59(46)62(57(60)47(38)44)70(74)72(63)75(69,73(67)71(66)74)13-8-10-14(11-9-13)76(77,78)79/h3-11H,12H2,1-2H3.

What are the key properties of dimethyl-phenyl-[[7-[4-(trifluoromethyl)phenyl](C60-Ih)[5,6]fulleren-1-yl]methyl]silane?

dimethyl-phenyl-[[7-[4-(trifluoromethyl)phenyl](C60-Ih)[5,6]fulleren-1-yl]methyl]silane has a molecular weight of 1015.05 g/mol, XLogP of 20.66, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl-phenyl-[[7-[4-(trifluoromethyl)phenyl](C60-Ih)[5,6]fulleren-1-yl]methyl]silane is sourced from PubChem (CID 139258134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).