(6,6)-Pentadeuterophenyl C61 butyric acid methyl ester

C72H14O2 — CID 90476322

IUPAC—
SMILES[2H]c1c([2H])c([2H])c(C2(CCCC(=O)OC)C34c5c6c7c8c9c%10c(c%11c%12c3c3c5c5c%13c6c6c7c7c9c9c%14c%10c%10c%11c%11c%12c%12c3c3c5c5c%13c%13c6c6c7c9c7c9c%14c%10c%10c%11c%11c%12c3c3c5c5c%13c6c7c6c9c%10c%11c3c56)C824)c([2H])c1[2H]
InChIInChI=1S/C72H14O2/c1-74-11(73)8-5-9-70(10-6-3-2-4-7-10)71-66-58-50-40-30-22-14-12-13-16-20-18(14)26-34-28(20)38-32-24(16)25-17(13)21-19-15(12)23(22)31-37-27(19)35-29(21)39-33(25)43-42(32)52-46(38)56-48(34)54(44(50)36(26)30)62(66)64(56)68-60(52)61-53(43)47(39)57-49(35)55-45(37)51(41(31)40)59(58)67(71)63(55)65(57)69(61)72(68,70)71/h2-4,6-7H,5,8-9H2,1H3/i2D,3D,4D,6D,7D
InChIKeyFIGVSQKKPIKBST-QRKCWBMQSA-N
MW915.93 g/mol
LogP18.59
Rot. Bonds5

About (6,6)-Pentadeuterophenyl C61 butyric acid methyl ester

(6,6)-Pentadeuterophenyl C61 butyric acid methyl ester (PubChem CID 90476322) has the molecular formula C72H14O2 and a molecular weight of 915.93 g/mol.

Molecular Properties

Compound Name(6,6)-Pentadeuterophenyl C61 butyric acid methyl ester
PubChem CID90476322
Molecular FormulaC72H14O2
Molecular Weight915.93 g/mol
Exact Mass915.13
IUPAC Name—
SMILES[2H]c1c([2H])c([2H])c(C2(CCCC(=O)OC)C34c5c6c7c8c9c%10c(c%11c%12c3c3c5c5c%13c6c6c7c7c9c9c%14c%10c%10c%11c%11c%12c%12c3c3c5c5c%13c%13c6c6c7c9c7c9c%14c%10c%10c%11c%11c%12c3c3c5c5c%13c6c7c6c9c%10c%11c3c56)C824)c([2H])c1[2H]
InChIInChI=1S/C72H14O2/c1-74-11(73)8-5-9-70(10-6-3-2-4-7-10)71-66-58-50-40-30-22-14-12-13-16-20-18(14)26-34-28(20)38-32-24(16)25-17(13)21-19-15(12)23(22)31-37-27(19)35-29(21)39-33(25)43-42(32)52-46(38)56-48(34)54(44(50)36(26)30)62(66)64(56)68-60(52)61-53(43)47(39)57-49(35)55-45(37)51(41(31)40)59(58)67(71)63(55)65(57)69(61)72(68,70)71/h2-4,6-7H,5,8-9H2,1H3/i2D,3D,4D,6D,7D
InChIKeyFIGVSQKKPIKBST-QRKCWBMQSA-N
XLogP18.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500915.93
LogP ≤ 518.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (6,6)-Pentadeuterophenyl C61 butyric acid methyl ester with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6,6)-Pentadeuterophenyl C61 butyric acid methyl ester?
The IUPAC name of (6,6)-Pentadeuterophenyl C61 butyric acid methyl ester (CID 90476322) is not available.
What is the SMILES notation for (6,6)-Pentadeuterophenyl C61 butyric acid methyl ester?
The canonical SMILES for (6,6)-Pentadeuterophenyl C61 butyric acid methyl ester is [2H]c1c([2H])c([2H])c(C2(CCCC(=O)OC)C34c5c6c7c8c9c%10c(c%11c%12c3c3c5c5c%13c6c6c7c7c9c9c%14c%10c%10c%11c%11c%12c%12c3c3c5c5c%13c%13c6c6c7c9c7c9c%14c%10c%10c%11c%11c%12c3c3c5c5c%13c6c7c6c9c%10c%11c3c56)C824)c([2H])c1[2H].
What is the InChIKey of (6,6)-Pentadeuterophenyl C61 butyric acid methyl ester?
The InChIKey is FIGVSQKKPIKBST-QRKCWBMQSA-N. The full InChI is InChI=1S/C72H14O2/c1-74-11(73)8-5-9-70(10-6-3-2-4-7-10)71-66-58-50-40-30-22-14-12-13-16-20-18(14)26-34-28(20)38-32-24(16)25-17(13)21-19-15(12)23(22)31-37-27(19)35-29(21)39-33(25)43-42(32)52-46(38)56-48(34)54(44(50)36(26)30)62(66)64(56)68-60(52)61-53(43)47(39)57-49(35)55-45(37)51(41(31)40)59(58)67(71)63(55)65(57)69(61)72(68,70)71/h2-4,6-7H,5,8-9H2,1H3/i2D,3D,4D,6D,7D.
What are the key properties of (6,6)-Pentadeuterophenyl C61 butyric acid methyl ester?
(6,6)-Pentadeuterophenyl C61 butyric acid methyl ester has a molecular weight of 915.93 g/mol, XLogP of 18.59, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6,6)-Pentadeuterophenyl C61 butyric acid methyl ester is sourced from PubChem (CID 90476322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).