beta-16mem fullerene

C92H26N2O4 — CID 117072576

IUPAC—
SMILESCC(C)(C)c1cccc([C@@]23C=C[C@]4(c5cccc(C(C)(C)C)n5)c5c6c(=O)c(=O)c7c6c6c8c5c5c9c4c2c2c4c(c%10c(=O)c%11c%12c7c7c6c6c8c8c5c5c%13c9c2c2c9c4c4c%10c%11c%10c%11c%12c7c7c6c6c8c8c5c5c%13c2c2c9c9c4c%10c4c9c9c2c5c2c8c6c5c7c%11c4c5c92)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)84-76-66-56-44-34-27-25-19-20-23-21-24-22(19)30-36-29(25)37-40(34)50(56)62-60-47(37)46(36)57-51-41(30)32(24)42-35-28(21)38-31(23)39-33(26(20)27)43(44)55-49(39)61-48(38)54-45(35)53-59-52(42)58(51)67(77-68(57)70(60)79(85(77)95)80(72(62)76)88(92)98)69(59)78-73-63(53)64(54)74(71(61)75(65(55)66)83(84)91)82(91)81(73)87(97)86(78)96/h7-14H,1-6H3/t91-,92-/m0/s1
InChIKeyQXDBSWANNCXVJY-UMWVXVFLSA-N
MW1223.23 g/mol
LogP21.61
Rot. Bonds2

About beta-16mem fullerene

beta-16mem fullerene (PubChem CID 117072576) has the molecular formula C92H26N2O4 and a molecular weight of 1223.23 g/mol.

Molecular Properties

Compound Namebeta-16mem fullerene
PubChem CID117072576
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)c5c6c(=O)c(=O)c7c6c6c8c5c5c9c4c2c2c4c(c%10c(=O)c%11c%12c7c7c6c6c8c8c5c5c%13c9c2c2c9c4c4c%10c%11c%10c%11c%12c7c7c6c6c8c8c5c5c%13c2c2c9c9c4c%10c4c9c9c2c5c2c8c6c5c7c%11c4c5c92)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)84-76-66-56-44-34-27-25-19-20-23-21-24-22(19)30-36-29(25)37-40(34)50(56)62-60-47(37)46(36)57-51-41(30)32(24)42-35-28(21)38-31(23)39-33(26(20)27)43(44)55-49(39)61-48(38)54-45(35)53-59-52(42)58(51)67(77-68(57)70(60)79(85(77)95)80(72(62)76)88(92)98)69(59)78-73-63(53)64(54)74(71(61)75(65(55)66)83(84)91)82(91)81(73)87(97)86(78)96/h7-14H,1-6H3/t91-,92-/m0/s1
InChIKeyQXDBSWANNCXVJY-UMWVXVFLSA-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 beta-16mem fullerene?
The IUPAC name of beta-16mem fullerene (CID 117072576) is not available.
What is the SMILES notation for beta-16mem fullerene?
The canonical SMILES for beta-16mem fullerene is CC(C)(C)c1cccc([C@@]23C=C[C@]4(c5cccc(C(C)(C)C)n5)c5c6c(=O)c(=O)c7c6c6c8c5c5c9c4c2c2c4c(c%10c(=O)c%11c%12c7c7c6c6c8c8c5c5c%13c9c2c2c9c4c4c%10c%11c%10c%11c%12c7c7c6c6c8c8c5c5c%13c2c2c9c9c4c%10c4c9c9c2c5c2c8c6c5c7c%11c4c5c92)C3=O)n1.
What is the InChIKey of beta-16mem fullerene?
The InChIKey is QXDBSWANNCXVJY-UMWVXVFLSA-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)84-76-66-56-44-34-27-25-19-20-23-21-24-22(19)30-36-29(25)37-40(34)50(56)62-60-47(37)46(36)57-51-41(30)32(24)42-35-28(21)38-31(23)39-33(26(20)27)43(44)55-49(39)61-48(38)54-45(35)53-59-52(42)58(51)67(77-68(57)70(60)79(85(77)95)80(72(62)76)88(92)98)69(59)78-73-63(53)64(54)74(71(61)75(65(55)66)83(84)91)82(91)81(73)87(97)86(78)96/h7-14H,1-6H3/t91-,92-/m0/s1.
What are the key properties of beta-16mem fullerene?
beta-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 beta-16mem fullerene is sourced from PubChem (CID 117072576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).