beta-12mem fullerene

C92H26N2O2 — CID 117072580

IUPAC—
SMILESCC(C)(C)c1cccc([C@@]23C=C[C@]4(c5cccc(C(C)(C)C)n5)c5c6c(=O)c7c8c9c(c%10c%11c2c4c2c4c5c5c%12c6c7c6c7c8c8c9c9c%10c%10c%13c%11c2c2c%11c4c4c5c5c%12c6c6c7c7c8c8c9c9c%10c%10c%13c2c2c%11c%11c4c4c5c6c5c7c6c8c9c7c%10c2c2c%11c4c5c6c72)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)86-80-71-62-50-41-32-24-20-19-21-25-29-22(19)30-28(24)36-45(41)56(62)67-59-48(36)38(30)47-37(29)46-42-33(25)39-34-26(21)27-23(20)31(32)40-44-35(27)43(34)54-60-51(39)53-52(42)64-57(46)63-58(47)65(59)74(82(77(67)80)88(92)96)72(63)81-73(64)75-68(53)69(60)78(84(91)83(75)87(81)95)76-66(54)55(44)61(49(40)50)70(71)79(76)85(86)91/h7-14H,1-6H3/t91-,92-/m0/s1
InChIKeyIGJOMDIZDXWPPA-UMWVXVFLSA-N
MW1191.23 g/mol
LogP23.48
Rot. Bonds2

About beta-12mem fullerene

beta-12mem fullerene (PubChem CID 117072580) has the molecular formula C92H26N2O2 and a molecular weight of 1191.23 g/mol.

Molecular Properties

Compound Namebeta-12mem fullerene
PubChem CID117072580
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)c5c6c(=O)c7c8c9c(c%10c%11c2c4c2c4c5c5c%12c6c7c6c7c8c8c9c9c%10c%10c%13c%11c2c2c%11c4c4c5c5c%12c6c6c7c7c8c8c9c9c%10c%10c%13c2c2c%11c%11c4c4c5c6c5c7c6c8c9c7c%10c2c2c%11c4c5c6c72)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)86-80-71-62-50-41-32-24-20-19-21-25-29-22(19)30-28(24)36-45(41)56(62)67-59-48(36)38(30)47-37(29)46-42-33(25)39-34-26(21)27-23(20)31(32)40-44-35(27)43(34)54-60-51(39)53-52(42)64-57(46)63-58(47)65(59)74(82(77(67)80)88(92)96)72(63)81-73(64)75-68(53)69(60)78(84(91)83(75)87(81)95)76-66(54)55(44)61(49(40)50)70(71)79(76)85(86)91/h7-14H,1-6H3/t91-,92-/m0/s1
InChIKeyIGJOMDIZDXWPPA-UMWVXVFLSA-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 beta-12mem fullerene?
The IUPAC name of beta-12mem fullerene (CID 117072580) is not available.
What is the SMILES notation for beta-12mem fullerene?
The canonical SMILES for beta-12mem fullerene is CC(C)(C)c1cccc([C@@]23C=C[C@]4(c5cccc(C(C)(C)C)n5)c5c6c(=O)c7c8c9c(c%10c%11c2c4c2c4c5c5c%12c6c7c6c7c8c8c9c9c%10c%10c%13c%11c2c2c%11c4c4c5c5c%12c6c6c7c7c8c8c9c9c%10c%10c%13c2c2c%11c%11c4c4c5c6c5c7c6c8c9c7c%10c2c2c%11c4c5c6c72)C3=O)n1.
What is the InChIKey of beta-12mem fullerene?
The InChIKey is IGJOMDIZDXWPPA-UMWVXVFLSA-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)86-80-71-62-50-41-32-24-20-19-21-25-29-22(19)30-28(24)36-45(41)56(62)67-59-48(36)38(30)47-37(29)46-42-33(25)39-34-26(21)27-23(20)31(32)40-44-35(27)43(34)54-60-51(39)53-52(42)64-57(46)63-58(47)65(59)74(82(77(67)80)88(92)96)72(63)81-73(64)75-68(53)69(60)78(84(91)83(75)87(81)95)76-66(54)55(44)61(49(40)50)70(71)79(76)85(86)91/h7-14H,1-6H3/t91-,92-/m0/s1.
What are the key properties of beta-12mem fullerene?
beta-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 beta-12mem fullerene is sourced from PubChem (CID 117072580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).