3'H-Cyclopropa[8,25][5,6]fullerene-C70-D5h(6)-3'-butanoic acid, 3'-phenyl-, methyl ester

C82H14O2 — CID 71777692

About 3'H-Cyclopropa[8,25][5,6]fullerene-C70-D5h(6)-3'-butanoic acid, 3'-phenyl-, methyl ester

3'H-Cyclopropa[8,25][5,6]fullerene-C70-D5h(6)-3'-butanoic acid, 3'-phenyl-, methyl ester (PubChem CID 71777692) has the molecular formula C82H14O2 and a molecular weight of 1031.01 g/mol.

Molecular Properties

• Compound Name: 3'H-Cyclopropa[8,25][5,6]fullerene-C70-D5h(6)-3'-butanoic acid, 3'-phenyl-, methyl ester
• PubChem CID: 71777692
• Molecular Formula: C82H14O2
• Molecular Weight: 1031.01 g/mol
• Exact Mass: 1030.10
• IUPAC Name: —
• SMILES: COC(=O)CCCC1(c2ccccc2)C23c4c5c6c7c8c9c(c%10c%11c2c2c4c4c%12c5c5c6c6c8c8c%13c9c9c%10c%10c%11c%11c2c2c4c4c%14c%12c%12c5c5c6c8c6c8c%13c9c9c%10c%10c%11c%11c2c4c2c4c%14c%12c%12c5c6c5c6c8c9c8c%10c%11c2c(c86)c4c%125)C713
• InChI: InChI=1S/C82H14O2/c1-84-11(83)8-5-9-80(10-6-3-2-4-7-10)81-76-68-60-50-40-33-24-18-12-13-15-17-16-14(12)20-27-22(16)31-32-23(17)28-21(15)30-26(19(13)24)35-41(33)51(50)61-55-45(35)37(30)47-39(28)49-43(32)53-52-42(31)48-38(27)46-36-29(20)25(18)34(40)44(36)54(60)64-58(46)66-56(48)62(52)70-71-63(53)57(49)67-59(47)65(55)73(77(81)69(61)68)75(67)79(71)82(80,81)78(70)74(66)72(64)76/h2-4,6-7H,5,8-9H2,1H3
• InChIKey: AZSFNTBGCTUQFX-UHFFFAOYSA-N
• XLogP: 21.54
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1031.01
LogP ≤ 5	21.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3'H-Cyclopropa[8,25][5,6]fullerene-C70-D5h(6)-3'-butanoic acid, 3'-phenyl-, methyl ester?

The IUPAC name of 3'H-Cyclopropa[8,25][5,6]fullerene-C70-D5h(6)-3'-butanoic acid, 3'-phenyl-, methyl ester (CID 71777692) is not available.

What is the SMILES notation for 3'H-Cyclopropa[8,25][5,6]fullerene-C70-D5h(6)-3'-butanoic acid, 3'-phenyl-, methyl ester?

The canonical SMILES for 3'H-Cyclopropa[8,25][5,6]fullerene-C70-D5h(6)-3'-butanoic acid, 3'-phenyl-, methyl ester is COC(=O)CCCC1(c2ccccc2)C23c4c5c6c7c8c9c(c%10c%11c2c2c4c4c%12c5c5c6c6c8c8c%13c9c9c%10c%10c%11c%11c2c2c4c4c%14c%12c%12c5c5c6c8c6c8c%13c9c9c%10c%10c%11c%11c2c4c2c4c%14c%12c%12c5c6c5c6c8c9c8c%10c%11c2c(c86)c4c%125)C713.

What is the InChIKey of 3'H-Cyclopropa[8,25][5,6]fullerene-C70-D5h(6)-3'-butanoic acid, 3'-phenyl-, methyl ester?

The InChIKey is AZSFNTBGCTUQFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H14O2/c1-84-11(83)8-5-9-80(10-6-3-2-4-7-10)81-76-68-60-50-40-33-24-18-12-13-15-17-16-14(12)20-27-22(16)31-32-23(17)28-21(15)30-26(19(13)24)35-41(33)51(50)61-55-45(35)37(30)47-39(28)49-43(32)53-52-42(31)48-38(27)46-36-29(20)25(18)34(40)44(36)54(60)64-58(46)66-56(48)62(52)70-71-63(53)57(49)67-59(47)65(55)73(77(81)69(61)68)75(67)79(71)82(80,81)78(70)74(66)72(64)76/h2-4,6-7H,5,8-9H2,1H3.

What are the key properties of 3'H-Cyclopropa[8,25][5,6]fullerene-C70-D5h(6)-3'-butanoic acid, 3'-phenyl-, methyl ester?

3'H-Cyclopropa[8,25][5,6]fullerene-C70-D5h(6)-3'-butanoic acid, 3'-phenyl-, methyl ester has a molecular weight of 1031.01 g/mol, XLogP of 21.54, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3'H-Cyclopropa[8,25][5,6]fullerene-C70-D5h(6)-3'-butanoic acid, 3'-phenyl-, methyl ester is sourced from PubChem (CID 71777692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).