alpha-12mem fullerene

C92H26N2O2 — CID 117072574

IUPAC—
SMILESCC(C)(C)c1cccc([C@]23C=C[C@]4(c5cccc(C(C)(C)C)n5)c5c2c2c6c(c7c8c9c(=O)c%10c4c4c%11c5c5c2c2c%12c6c6c7c7c8c8c%13c9c%10c9c4c4c%10c%11c%11c5c2c2c5c%12c6c6c7c7c8c8c%12c%13c9c9c4c4c%10c%10c%11c2c2c%10c%10c4c(c9%12)c4c8c7c7c6c5c2c7c%104)C3=O)n1
InChIInChI=1S/C92H26N2O2/c1-89(2,3)15-9-7-11-17(93-15)91-13-14-92(18-12-8-10-16(94-18)90(4,5)6)86-80-71-62-53-42-35-26-22-19-20-21-25-29-23(19)30-27(22)36(42)45-48-39(30)47-38(29)46-33(25)41-34-31(21)32-24(20)28(26)37-43(35)55-61(53)70(71)79(85(86)91)76-66(55)54-44(37)40(32)50-49(34)52-51(41)64-57(46)63-58(47)65-59(48)67(56(45)62)77(80)82(88(92)96)74(65)72(63)81-73(64)75-68(52)69(60(50)54)78(76)84(91)83(75)87(81)95/h7-14H,1-6H3/t91-,92-/m1/s1
InChIKeyPTSZJQAOTTXSSF-JALKXXPTSA-N
MW1191.23 g/mol
LogP23.48
Rot. Bonds2

About alpha-12mem fullerene

alpha-12mem fullerene (PubChem CID 117072574) has the molecular formula C92H26N2O2 and a molecular weight of 1191.23 g/mol.

Molecular Properties

Compound Namealpha-12mem fullerene
PubChem CID117072574
Molecular FormulaC92H26N2O2
Molecular Weight1191.23 g/mol
Exact Mass1190.20
IUPAC Name—
SMILESCC(C)(C)c1cccc([C@]23C=C[C@]4(c5cccc(C(C)(C)C)n5)c5c2c2c6c(c7c8c9c(=O)c%10c4c4c%11c5c5c2c2c%12c6c6c7c7c8c8c%13c9c%10c9c4c4c%10c%11c%11c5c2c2c5c%12c6c6c7c7c8c8c%12c%13c9c9c4c4c%10c%10c%11c2c2c%10c%10c4c(c9%12)c4c8c7c7c6c5c2c7c%104)C3=O)n1
InChIInChI=1S/C92H26N2O2/c1-89(2,3)15-9-7-11-17(93-15)91-13-14-92(18-12-8-10-16(94-18)90(4,5)6)86-80-71-62-53-42-35-26-22-19-20-21-25-29-23(19)30-27(22)36(42)45-48-39(30)47-38(29)46-33(25)41-34-31(21)32-24(20)28(26)37-43(35)55-61(53)70(71)79(85(86)91)76-66(55)54-44(37)40(32)50-49(34)52-51(41)64-57(46)63-58(47)65-59(48)67(56(45)62)77(80)82(88(92)96)74(65)72(63)81-73(64)75-68(52)69(60(50)54)78(76)84(91)83(75)87(81)95/h7-14H,1-6H3/t91-,92-/m1/s1
InChIKeyPTSZJQAOTTXSSF-JALKXXPTSA-N
XLogP23.48
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001191.23
LogP ≤ 523.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of alpha-12mem fullerene?
The IUPAC name of alpha-12mem fullerene (CID 117072574) is not available.
What is the SMILES notation for alpha-12mem fullerene?
The canonical SMILES for alpha-12mem fullerene is CC(C)(C)c1cccc([C@]23C=C[C@]4(c5cccc(C(C)(C)C)n5)c5c2c2c6c(c7c8c9c(=O)c%10c4c4c%11c5c5c2c2c%12c6c6c7c7c8c8c%13c9c%10c9c4c4c%10c%11c%11c5c2c2c5c%12c6c6c7c7c8c8c%12c%13c9c9c4c4c%10c%10c%11c2c2c%10c%10c4c(c9%12)c4c8c7c7c6c5c2c7c%104)C3=O)n1.
What is the InChIKey of alpha-12mem fullerene?
The InChIKey is PTSZJQAOTTXSSF-JALKXXPTSA-N. The full InChI is InChI=1S/C92H26N2O2/c1-89(2,3)15-9-7-11-17(93-15)91-13-14-92(18-12-8-10-16(94-18)90(4,5)6)86-80-71-62-53-42-35-26-22-19-20-21-25-29-23(19)30-27(22)36(42)45-48-39(30)47-38(29)46-33(25)41-34-31(21)32-24(20)28(26)37-43(35)55-61(53)70(71)79(85(86)91)76-66(55)54-44(37)40(32)50-49(34)52-51(41)64-57(46)63-58(47)65-59(48)67(56(45)62)77(80)82(88(92)96)74(65)72(63)81-73(64)75-68(52)69(60(50)54)78(76)84(91)83(75)87(81)95/h7-14H,1-6H3/t91-,92-/m1/s1.
What are the key properties of alpha-12mem fullerene?
alpha-12mem fullerene has a molecular weight of 1191.23 g/mol, XLogP of 23.48, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for alpha-12mem fullerene is sourced from PubChem (CID 117072574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).