tetrakis(1-phenylpentyl) benzene-1,2,4,5-tetracarboxylate

C54H62O8 — CID 153322747

IUPACtetrakis(1-phenylpentyl) benzene-1,2,4,5-tetracarboxylate
SMILESCCCCC(OC(=O)c1cc(C(=O)OC(CCCC)c2ccccc2)c(C(=O)OC(CCCC)c2ccccc2)cc1C(=O)OC(CCCC)c1ccccc1)c1ccccc1
InChIInChI=1S/C54H62O8/c1-5-9-33-47(39-25-17-13-18-26-39)59-51(55)43-37-45(53(57)61-49(35-11-7-3)41-29-21-15-22-30-41)46(54(58)62-50(36-12-8-4)42-31-23-16-24-32-42)38-44(43)52(56)60-48(34-10-6-2)40-27-19-14-20-28-40/h13-32,37-38,47-50H,5-12,33-36H2,1-4H3
InChIKeyAFNZTZLFTPEWDE-UHFFFAOYSA-N
MW839.08 g/mol
LogP14.04
Rot. Bonds24

About tetrakis(1-phenylpentyl) benzene-1,2,4,5-tetracarboxylate

tetrakis(1-phenylpentyl) benzene-1,2,4,5-tetracarboxylate (PubChem CID 153322747) has the molecular formula C54H62O8 and a molecular weight of 839.08 g/mol. Its IUPAC name is tetrakis(1-phenylpentyl) benzene-1,2,4,5-tetracarboxylate.

Molecular Properties

Compound Nametetrakis(1-phenylpentyl) benzene-1,2,4,5-tetracarboxylate
PubChem CID153322747
Molecular FormulaC54H62O8
Molecular Weight839.08 g/mol
Exact Mass838.44
IUPAC Nametetrakis(1-phenylpentyl) benzene-1,2,4,5-tetracarboxylate
SMILESCCCCC(OC(=O)c1cc(C(=O)OC(CCCC)c2ccccc2)c(C(=O)OC(CCCC)c2ccccc2)cc1C(=O)OC(CCCC)c1ccccc1)c1ccccc1
InChIInChI=1S/C54H62O8/c1-5-9-33-47(39-25-17-13-18-26-39)59-51(55)43-37-45(53(57)61-49(35-11-7-3)41-29-21-15-22-30-41)46(54(58)62-50(36-12-8-4)42-31-23-16-24-32-42)38-44(43)52(56)60-48(34-10-6-2)40-27-19-14-20-28-40/h13-32,37-38,47-50H,5-12,33-36H2,1-4H3
InChIKeyAFNZTZLFTPEWDE-UHFFFAOYSA-N
XLogP14.04
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.08
LogP ≤ 514.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(1S)-1-phenylpentyl] acetate
CID 12651064
1-phenylhexyl benzoate
CID 57263824
bis(1-phenyloctyl) carbonate
CID 67179048
1-phenylpentyl 2-hexyloctanoate
CID 129279315
1-phenylpentyl 2-octyldecanoate
CID 129279318
1-phenylpentyl 2-decyldodecanoate
CID 129279378
tetrakis(1-phenylnonyl carbonate);tin(4+)
CID 162188042
1-phenylpropyl 2-hydroxybenzoate
CID 101286985
1-phenyldecyl 2-methylprop-2-enoate
CID 140764423
1-phenyloctyl propyl carbonate
CID 67180869
1-phenylnonyl 2-methylprop-2-enoate
CID 22335755
(1S)-1-phenylpentan-1-ol
CID 6992754

Frequently Asked Questions

What is the IUPAC name of tetrakis(1-phenylpentyl) benzene-1,2,4,5-tetracarboxylate?
The IUPAC name of tetrakis(1-phenylpentyl) benzene-1,2,4,5-tetracarboxylate (CID 153322747) is tetrakis(1-phenylpentyl) benzene-1,2,4,5-tetracarboxylate.
What is the SMILES notation for tetrakis(1-phenylpentyl) benzene-1,2,4,5-tetracarboxylate?
The canonical SMILES for tetrakis(1-phenylpentyl) benzene-1,2,4,5-tetracarboxylate is CCCCC(OC(=O)c1cc(C(=O)OC(CCCC)c2ccccc2)c(C(=O)OC(CCCC)c2ccccc2)cc1C(=O)OC(CCCC)c1ccccc1)c1ccccc1.
What is the InChIKey of tetrakis(1-phenylpentyl) benzene-1,2,4,5-tetracarboxylate?
The InChIKey is AFNZTZLFTPEWDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H62O8/c1-5-9-33-47(39-25-17-13-18-26-39)59-51(55)43-37-45(53(57)61-49(35-11-7-3)41-29-21-15-22-30-41)46(54(58)62-50(36-12-8-4)42-31-23-16-24-32-42)38-44(43)52(56)60-48(34-10-6-2)40-27-19-14-20-28-40/h13-32,37-38,47-50H,5-12,33-36H2,1-4H3.
What are the key properties of tetrakis(1-phenylpentyl) benzene-1,2,4,5-tetracarboxylate?
tetrakis(1-phenylpentyl) benzene-1,2,4,5-tetracarboxylate has a molecular weight of 839.08 g/mol, XLogP of 14.04, 24 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(1-phenylpentyl) benzene-1,2,4,5-tetracarboxylate is sourced from PubChem (CID 153322747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).