alpha-16mem fullerene

C92H26N2O4 — CID 117072573

IUPAC—
SMILESCC(C)(C)c1cccc([C@]23C=C[C@]4(c5cccc(C(C)(C)C)n5)c5c2c2c6c(c7c(=O)c8c9c7c7c6c6c%10c2c2c5c5c%11c4c4c(=O)c(=O)c%12c4c4c%11c%11c%13c5c5c2c%10c2c%10c6c7c6c9c7c9c8c%12c8c4c4c%11c%11c%13c%12c5c2c2c%12c5c%11c%11c4c8c9c4c7c7c6c%10c2c7c5c4%11)C3=O)n1
InChIInChI=1S/C92H26N2O4/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)84-76-66-56-48-37-30-23-21-22-20-19-24(23)32-38(30)50-55(48)65(66)75(83(84)91)71-61(50)49-39(32)33-25(19)28-26(20)35-40-29(22)34-27(21)31(37)42-47-45(34)58-52(40)57-44(35)46-36(28)41-43(33)54(49)64-63-53(41)59(46)69(78-73(63)81(82(91)74(64)71)87(97)86(78)96)67(57)77-68(58)70-60(47)62(51(42)56)72(76)80(88(92)98)79(70)85(77)95/h7-14H,1-6H3/t91-,92-/m1/s1
InChIKeyHLIFCVQSBKQGMU-JALKXXPTSA-N
MW1223.23 g/mol
LogP21.61
Rot. Bonds2

About alpha-16mem fullerene

alpha-16mem fullerene (PubChem CID 117072573) has the molecular formula C92H26N2O4 and a molecular weight of 1223.23 g/mol.

Molecular Properties

Compound Namealpha-16mem fullerene
PubChem CID117072573
Molecular FormulaC92H26N2O4
Molecular Weight1223.23 g/mol
Exact Mass1222.19
IUPAC Name—
SMILESCC(C)(C)c1cccc([C@]23C=C[C@]4(c5cccc(C(C)(C)C)n5)c5c2c2c6c(c7c(=O)c8c9c7c7c6c6c%10c2c2c5c5c%11c4c4c(=O)c(=O)c%12c4c4c%11c%11c%13c5c5c2c%10c2c%10c6c7c6c9c7c9c8c%12c8c4c4c%11c%11c%13c%12c5c2c2c%12c5c%11c%11c4c8c9c4c7c7c6c%10c2c7c5c4%11)C3=O)n1
InChIInChI=1S/C92H26N2O4/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)84-76-66-56-48-37-30-23-21-22-20-19-24(23)32-38(30)50-55(48)65(66)75(83(84)91)71-61(50)49-39(32)33-25(19)28-26(20)35-40-29(22)34-27(21)31(37)42-47-45(34)58-52(40)57-44(35)46-36(28)41-43(33)54(49)64-63-53(41)59(46)69(78-73(63)81(82(91)74(64)71)87(97)86(78)96)67(57)77-68(58)70-60(47)62(51(42)56)72(76)80(88(92)98)79(70)85(77)95/h7-14H,1-6H3/t91-,92-/m1/s1
InChIKeyHLIFCVQSBKQGMU-JALKXXPTSA-N
XLogP21.61
TPSA94.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms98
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001223.23
LogP ≤ 521.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'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-16mem fullerene?
The IUPAC name of alpha-16mem fullerene (CID 117072573) is not available.
What is the SMILES notation for alpha-16mem fullerene?
The canonical SMILES for alpha-16mem fullerene is CC(C)(C)c1cccc([C@]23C=C[C@]4(c5cccc(C(C)(C)C)n5)c5c2c2c6c(c7c(=O)c8c9c7c7c6c6c%10c2c2c5c5c%11c4c4c(=O)c(=O)c%12c4c4c%11c%11c%13c5c5c2c%10c2c%10c6c7c6c9c7c9c8c%12c8c4c4c%11c%11c%13c%12c5c2c2c%12c5c%11c%11c4c8c9c4c7c7c6c%10c2c7c5c4%11)C3=O)n1.
What is the InChIKey of alpha-16mem fullerene?
The InChIKey is HLIFCVQSBKQGMU-JALKXXPTSA-N. The full InChI is InChI=1S/C92H26N2O4/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)84-76-66-56-48-37-30-23-21-22-20-19-24(23)32-38(30)50-55(48)65(66)75(83(84)91)71-61(50)49-39(32)33-25(19)28-26(20)35-40-29(22)34-27(21)31(37)42-47-45(34)58-52(40)57-44(35)46-36(28)41-43(33)54(49)64-63-53(41)59(46)69(78-73(63)81(82(91)74(64)71)87(97)86(78)96)67(57)77-68(58)70-60(47)62(51(42)56)72(76)80(88(92)98)79(70)85(77)95/h7-14H,1-6H3/t91-,92-/m1/s1.
What are the key properties of alpha-16mem fullerene?
alpha-16mem fullerene has a molecular weight of 1223.23 g/mol, XLogP of 21.61, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for alpha-16mem fullerene is sourced from PubChem (CID 117072573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).