tetrabutyl 1-hydroxyperylene-3,4,9,10-tetracarboxylate

C40H44O9 — CID 132598721

IUPACtetrabutyl 1-hydroxyperylene-3,4,9,10-tetracarboxylate
SMILESCCCCOC(=O)c1ccc2c3ccc(C(=O)OCCCC)c4c(C(=O)OCCCC)cc(O)c(c5ccc(C(=O)OCCCC)c1c25)c43
InChIInChI=1S/C40H44O9/c1-5-9-19-46-37(42)27-16-13-24-25-14-17-29(39(44)48-21-11-7-3)34-30(40(45)49-22-12-8-4)23-31(41)35(36(25)34)26-15-18-28(33(27)32(24)26)38(43)47-20-10-6-2/h13-18,23,41H,5-12,19-22H2,1-4H3
InChIKeyHVBFFCAACLLNEO-UHFFFAOYSA-N
MW668.78 g/mol
LogP9.27
Rot. Bonds16

About tetrabutyl 1-hydroxyperylene-3,4,9,10-tetracarboxylate

tetrabutyl 1-hydroxyperylene-3,4,9,10-tetracarboxylate (PubChem CID 132598721) has the molecular formula C40H44O9 and a molecular weight of 668.78 g/mol. Its IUPAC name is tetrabutyl 1-hydroxyperylene-3,4,9,10-tetracarboxylate.

Molecular Properties

Compound Nametetrabutyl 1-hydroxyperylene-3,4,9,10-tetracarboxylate
PubChem CID132598721
Molecular FormulaC40H44O9
Molecular Weight668.78 g/mol
Exact Mass668.30
IUPAC Nametetrabutyl 1-hydroxyperylene-3,4,9,10-tetracarboxylate
SMILESCCCCOC(=O)c1ccc2c3ccc(C(=O)OCCCC)c4c(C(=O)OCCCC)cc(O)c(c5ccc(C(=O)OCCCC)c1c25)c43
InChIInChI=1S/C40H44O9/c1-5-9-19-46-37(42)27-16-13-24-25-14-17-29(39(44)48-21-11-7-3)34-30(40(45)49-22-12-8-4)23-31(41)35(36(25)34)26-15-18-28(33(27)32(24)26)38(43)47-20-10-6-2/h13-18,23,41H,5-12,19-22H2,1-4H3
InChIKeyHVBFFCAACLLNEO-UHFFFAOYSA-N
XLogP9.27
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.78
LogP ≤ 59.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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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Related Compounds

dibutyl 2,5-dihydroxybenzene-1,4-dicarboxylate
CID 11109672
tetradodecyl 1,7-dibromoperylene-3,4,9,10-tetracarboxylate
CID 141490104
tetrakis-decyl 12-thiahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,9,15,17-tetracarboxylate
CID 122231478
10-tridecoxycarbonylperylene-3,4,9-tricarboxylic acid
CID 174876879
10-ethoxycarbonyl-1,7-dihydroxyperylene-3,4,9-tricarboxylic acid
CID 175260534
butyl 2,4,5-trihydroxybenzoate
CID 139941755
tetrabutyl 1-thieno[3,2-b]thiophen-5-ylperylene-3,4,9,10-tetracarboxylate
CID 102497376
tetrabutyl 1,7-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)perylene-3,4,9,10-tetracarboxylate
CID 46217223
dibutyl 2,3-dibutoxybenzene-1,4-dicarboxylate
CID 90075553
tetrapropyl naphthalene-1,4,5,8-tetracarboxylate
CID 21270260
pentadecyl 2,3-dihydroxybenzoate
CID 154094059
hexadecyl 2,3-dihydroxybenzoate
CID 14177662

Frequently Asked Questions

What is the IUPAC name of tetrabutyl 1-hydroxyperylene-3,4,9,10-tetracarboxylate?
The IUPAC name of tetrabutyl 1-hydroxyperylene-3,4,9,10-tetracarboxylate (CID 132598721) is tetrabutyl 1-hydroxyperylene-3,4,9,10-tetracarboxylate.
What is the SMILES notation for tetrabutyl 1-hydroxyperylene-3,4,9,10-tetracarboxylate?
The canonical SMILES for tetrabutyl 1-hydroxyperylene-3,4,9,10-tetracarboxylate is CCCCOC(=O)c1ccc2c3ccc(C(=O)OCCCC)c4c(C(=O)OCCCC)cc(O)c(c5ccc(C(=O)OCCCC)c1c25)c43.
What is the InChIKey of tetrabutyl 1-hydroxyperylene-3,4,9,10-tetracarboxylate?
The InChIKey is HVBFFCAACLLNEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44O9/c1-5-9-19-46-37(42)27-16-13-24-25-14-17-29(39(44)48-21-11-7-3)34-30(40(45)49-22-12-8-4)23-31(41)35(36(25)34)26-15-18-28(33(27)32(24)26)38(43)47-20-10-6-2/h13-18,23,41H,5-12,19-22H2,1-4H3.
What are the key properties of tetrabutyl 1-hydroxyperylene-3,4,9,10-tetracarboxylate?
tetrabutyl 1-hydroxyperylene-3,4,9,10-tetracarboxylate has a molecular weight of 668.78 g/mol, XLogP of 9.27, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tetrabutyl 1-hydroxyperylene-3,4,9,10-tetracarboxylate is sourced from PubChem (CID 132598721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).