Methyl 3'-phenyl-3'H-cyclopropa[18,37][5,6]fullerene-C84-D2d-3'-butanoate

C96H14O2 — CID 131863264

IUPAC—
SMILESCOC(=O)CCCC1(c2ccccc2)C23c4c5c6c2c2c7c8c9c%10c(c%11c4c4c%12c5c5c%13c6c6c2c2c%14c7c7c9c9c%15c%10c%10c%11c%11c4c4c%16c%12c%12c5c5c%13c%13c6c6c2c2c%14c%14c7c9c7c9c%15c%10c%10c%11c4c4c%11c%16c%12c%12c5c5c%13c6c6c2c2c%14c7c7c9c%10c4c4c7c2c2c6c5c%12c%11c42)C813
InChIInChI=1S/C96H14O2/c1-98-11(97)8-5-9-94(10-6-3-2-4-7-10)95-90-82-74-62-50-41-32-26-19-17-12-13-16-14-15(12)22-30-24(17)35-37(26)44(50)58-46(35)52-42(30)54-48-33(22)28-21(14)29-34-23(16)31-25-18(13)20(19)27(32)38-36(25)47-53-43(31)55-49(34)61-57-40(29)39(28)56-60(48)72-78-66(54)64(52)76(70(58)74)84(90)86(78)92-88-80(72)68(56)69(57)81-73(61)79-67(55)65(53)77-71-59(47)45(38)51(41)63(62)75(71)83(82)91(95)85(77)87(79)93(89(81)88)96(92,94)95/h2-4,6-7H,5,8-9H2,1H3
InChIKeyZZHVENAQCHKYPS-UHFFFAOYSA-N
MW1199.17 g/mol
LogP25.68
Rot. Bonds5

About Methyl 3'-phenyl-3'H-cyclopropa[18,37][5,6]fullerene-C84-D2d-3'-butanoate

Methyl 3'-phenyl-3'H-cyclopropa[18,37][5,6]fullerene-C84-D2d-3'-butanoate (PubChem CID 131863264) has the molecular formula C96H14O2 and a molecular weight of 1199.17 g/mol.

Molecular Properties

Compound NameMethyl 3'-phenyl-3'H-cyclopropa[18,37][5,6]fullerene-C84-D2d-3'-butanoate
PubChem CID131863264
Molecular FormulaC96H14O2
Molecular Weight1199.17 g/mol
Exact Mass1198.10
IUPAC Name—
SMILESCOC(=O)CCCC1(c2ccccc2)C23c4c5c6c2c2c7c8c9c%10c(c%11c4c4c%12c5c5c%13c6c6c2c2c%14c7c7c9c9c%15c%10c%10c%11c%11c4c4c%16c%12c%12c5c5c%13c%13c6c6c2c2c%14c%14c7c9c7c9c%15c%10c%10c%11c4c4c%11c%16c%12c%12c5c5c%13c6c6c2c2c%14c7c7c9c%10c4c4c7c2c2c6c5c%12c%11c42)C813
InChIInChI=1S/C96H14O2/c1-98-11(97)8-5-9-94(10-6-3-2-4-7-10)95-90-82-74-62-50-41-32-26-19-17-12-13-16-14-15(12)22-30-24(17)35-37(26)44(50)58-46(35)52-42(30)54-48-33(22)28-21(14)29-34-23(16)31-25-18(13)20(19)27(32)38-36(25)47-53-43(31)55-49(34)61-57-40(29)39(28)56-60(48)72-78-66(54)64(52)76(70(58)74)84(90)86(78)92-88-80(72)68(56)69(57)81-73(61)79-67(55)65(53)77-71-59(47)45(38)51(41)63(62)75(71)83(82)91(95)85(77)87(79)93(89(81)88)96(92,94)95/h2-4,6-7H,5,8-9H2,1H3
InChIKeyZZHVENAQCHKYPS-UHFFFAOYSA-N
XLogP25.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms98
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001199.17
LogP ≤ 525.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 Methyl 3'-phenyl-3'H-cyclopropa[18,37][5,6]fullerene-C84-D2d-3'-butanoate?
The IUPAC name of Methyl 3'-phenyl-3'H-cyclopropa[18,37][5,6]fullerene-C84-D2d-3'-butanoate (CID 131863264) is not available.
What is the SMILES notation for Methyl 3'-phenyl-3'H-cyclopropa[18,37][5,6]fullerene-C84-D2d-3'-butanoate?
The canonical SMILES for Methyl 3'-phenyl-3'H-cyclopropa[18,37][5,6]fullerene-C84-D2d-3'-butanoate is COC(=O)CCCC1(c2ccccc2)C23c4c5c6c2c2c7c8c9c%10c(c%11c4c4c%12c5c5c%13c6c6c2c2c%14c7c7c9c9c%15c%10c%10c%11c%11c4c4c%16c%12c%12c5c5c%13c%13c6c6c2c2c%14c%14c7c9c7c9c%15c%10c%10c%11c4c4c%11c%16c%12c%12c5c5c%13c6c6c2c2c%14c7c7c9c%10c4c4c7c2c2c6c5c%12c%11c42)C813.
What is the InChIKey of Methyl 3'-phenyl-3'H-cyclopropa[18,37][5,6]fullerene-C84-D2d-3'-butanoate?
The InChIKey is ZZHVENAQCHKYPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H14O2/c1-98-11(97)8-5-9-94(10-6-3-2-4-7-10)95-90-82-74-62-50-41-32-26-19-17-12-13-16-14-15(12)22-30-24(17)35-37(26)44(50)58-46(35)52-42(30)54-48-33(22)28-21(14)29-34-23(16)31-25-18(13)20(19)27(32)38-36(25)47-53-43(31)55-49(34)61-57-40(29)39(28)56-60(48)72-78-66(54)64(52)76(70(58)74)84(90)86(78)92-88-80(72)68(56)69(57)81-73(61)79-67(55)65(53)77-71-59(47)45(38)51(41)63(62)75(71)83(82)91(95)85(77)87(79)93(89(81)88)96(92,94)95/h2-4,6-7H,5,8-9H2,1H3.
What are the key properties of Methyl 3'-phenyl-3'H-cyclopropa[18,37][5,6]fullerene-C84-D2d-3'-butanoate?
Methyl 3'-phenyl-3'H-cyclopropa[18,37][5,6]fullerene-C84-D2d-3'-butanoate has a molecular weight of 1199.17 g/mol, XLogP of 25.68, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for Methyl 3'-phenyl-3'H-cyclopropa[18,37][5,6]fullerene-C84-D2d-3'-butanoate is sourced from PubChem (CID 131863264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).