hexyl 4-[3,6,8-tris(4-hexoxycarbonylphenyl)pyren-1-yl]benzoate

C68H74O8 — CID 102167979

IUPAChexyl 4-[3,6,8-tris(4-hexoxycarbonylphenyl)pyren-1-yl]benzoate
SMILESCCCCCCOC(=O)c1ccc(-c2cc(-c3ccc(C(=O)OCCCCCC)cc3)c3ccc4c(-c5ccc(C(=O)OCCCCCC)cc5)cc(-c5ccc(C(=O)OCCCCCC)cc5)c5ccc2c3c54)cc1
InChIInChI=1S/C68H74O8/c1-5-9-13-17-41-73-65(69)51-29-21-47(22-30-51)59-45-60(48-23-31-52(32-24-48)66(70)74-42-18-14-10-6-2)56-39-40-58-62(50-27-35-54(36-28-50)68(72)76-44-20-16-12-8-4)46-61(57-38-37-55(59)63(56)64(57)58)49-25-33-53(34-26-49)67(71)75-43-19-15-11-7-3/h21-40,45-46H,5-20,41-44H2,1-4H3
InChIKeyRFZXAGOAZSKCMD-UHFFFAOYSA-N
MW1019.33 g/mol
LogP18.20
Rot. Bonds28

About hexyl 4-[3,6,8-tris(4-hexoxycarbonylphenyl)pyren-1-yl]benzoate

hexyl 4-[3,6,8-tris(4-hexoxycarbonylphenyl)pyren-1-yl]benzoate (PubChem CID 102167979) has the molecular formula C68H74O8 and a molecular weight of 1019.33 g/mol. Its IUPAC name is hexyl 4-[3,6,8-tris(4-hexoxycarbonylphenyl)pyren-1-yl]benzoate.

Molecular Properties

Compound Namehexyl 4-[3,6,8-tris(4-hexoxycarbonylphenyl)pyren-1-yl]benzoate
PubChem CID102167979
Molecular FormulaC68H74O8
Molecular Weight1019.33 g/mol
Exact Mass1018.54
IUPAC Namehexyl 4-[3,6,8-tris(4-hexoxycarbonylphenyl)pyren-1-yl]benzoate
SMILESCCCCCCOC(=O)c1ccc(-c2cc(-c3ccc(C(=O)OCCCCCC)cc3)c3ccc4c(-c5ccc(C(=O)OCCCCCC)cc5)cc(-c5ccc(C(=O)OCCCCCC)cc5)c5ccc2c3c54)cc1
InChIInChI=1S/C68H74O8/c1-5-9-13-17-41-73-65(69)51-29-21-47(22-30-51)59-45-60(48-23-31-52(32-24-48)66(70)74-42-18-14-10-6-2)56-39-40-58-62(50-27-35-54(36-28-50)68(72)76-44-20-16-12-8-4)46-61(57-38-37-55(59)63(56)64(57)58)49-25-33-53(34-26-49)67(71)75-43-19-15-11-7-3/h21-40,45-46H,5-20,41-44H2,1-4H3
InChIKeyRFZXAGOAZSKCMD-UHFFFAOYSA-N
XLogP18.20
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds28
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001019.33
LogP ≤ 518.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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_3', 'substructure': 'N/A'}

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Related Compounds

Dimethyl-2,6-naphthalenedicarboxylate
CID 61225
Zinc naphthenate
CID 13879901
Methyl 2-naphthoate
CID 137605
3,4,9,10-Perylenetetracarboxylic dianhydride
CID 67191
4-Phenyl-1H,3H-naphtho(1,8-cd)pyran-1,3-dione
CID 11818168
Ethyl-p-((E)-2-(5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-2-naphthyl)-1-propenyl)benzoate
CID 6437076
1,1'-Binaphthyl-2,2'-dicarboxylic acid
CID 2810167
Cobaltous 2-naphthenic acid
CID 14048876
3,4,9,10-Perylenetetracarboxylic acid
CID 66474
Ethyl 2-naphthoate
CID 76363
Naphthalenecarboxylic acid, methyl ester
CID 120056
Diethyl 4,4'-biphenyldicarboxylate
CID 261553

Frequently Asked Questions

What is the IUPAC name of hexyl 4-[3,6,8-tris(4-hexoxycarbonylphenyl)pyren-1-yl]benzoate?
The IUPAC name of hexyl 4-[3,6,8-tris(4-hexoxycarbonylphenyl)pyren-1-yl]benzoate (CID 102167979) is hexyl 4-[3,6,8-tris(4-hexoxycarbonylphenyl)pyren-1-yl]benzoate.
What is the SMILES notation for hexyl 4-[3,6,8-tris(4-hexoxycarbonylphenyl)pyren-1-yl]benzoate?
The canonical SMILES for hexyl 4-[3,6,8-tris(4-hexoxycarbonylphenyl)pyren-1-yl]benzoate is CCCCCCOC(=O)c1ccc(-c2cc(-c3ccc(C(=O)OCCCCCC)cc3)c3ccc4c(-c5ccc(C(=O)OCCCCCC)cc5)cc(-c5ccc(C(=O)OCCCCCC)cc5)c5ccc2c3c54)cc1.
What is the InChIKey of hexyl 4-[3,6,8-tris(4-hexoxycarbonylphenyl)pyren-1-yl]benzoate?
The InChIKey is RFZXAGOAZSKCMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H74O8/c1-5-9-13-17-41-73-65(69)51-29-21-47(22-30-51)59-45-60(48-23-31-52(32-24-48)66(70)74-42-18-14-10-6-2)56-39-40-58-62(50-27-35-54(36-28-50)68(72)76-44-20-16-12-8-4)46-61(57-38-37-55(59)63(56)64(57)58)49-25-33-53(34-26-49)67(71)75-43-19-15-11-7-3/h21-40,45-46H,5-20,41-44H2,1-4H3.
What are the key properties of hexyl 4-[3,6,8-tris(4-hexoxycarbonylphenyl)pyren-1-yl]benzoate?
hexyl 4-[3,6,8-tris(4-hexoxycarbonylphenyl)pyren-1-yl]benzoate has a molecular weight of 1019.33 g/mol, XLogP of 18.20, 28 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 4-[3,6,8-tris(4-hexoxycarbonylphenyl)pyren-1-yl]benzoate is sourced from PubChem (CID 102167979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).