dodecyl 2-(3-carbazol-9-ylbutyl)-2-methyl-4-[4-[4-[5-(4-octylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]phenyl]hexanoate

C63H81N3O3 — CID 23522303

IUPACdodecyl 2-(3-carbazol-9-ylbutyl)-2-methyl-4-[4-[4-[5-(4-octylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]phenyl]hexanoate
SMILESCCCCCCCCCCCCOC(=O)C(C)(CCC(C)n1c2ccccc2c2ccccc21)CC(CC)c1ccc(-c2ccc(-c3nnc(-c4ccc(CCCCCCCC)cc4)o3)cc2)cc1
InChIInChI=1S/C63H81N3O3/c1-6-9-11-13-15-16-17-18-20-26-46-68-62(67)63(5,45-44-48(4)66-58-30-24-22-28-56(58)57-29-23-25-31-59(57)66)47-50(8-3)51-36-38-52(39-37-51)53-40-42-55(43-41-53)61-65-64-60(69-61)54-34-32-49(33-35-54)27-21-19-14-12-10-7-2/h22-25,28-43,48,50H,6-21,26-27,44-47H2,1-5H3
InChIKeyBLHSQSPYFIXWBT-UHFFFAOYSA-N
MW928.36 g/mol
LogP18.48
Rot. Bonds30

About dodecyl 2-(3-carbazol-9-ylbutyl)-2-methyl-4-[4-[4-[5-(4-octylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]phenyl]hexanoate

dodecyl 2-(3-carbazol-9-ylbutyl)-2-methyl-4-[4-[4-[5-(4-octylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]phenyl]hexanoate (PubChem CID 23522303) has the molecular formula C63H81N3O3 and a molecular weight of 928.36 g/mol. Its IUPAC name is dodecyl 2-(3-carbazol-9-ylbutyl)-2-methyl-4-[4-[4-[5-(4-octylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]phenyl]hexanoate.

Molecular Properties

Compound Namedodecyl 2-(3-carbazol-9-ylbutyl)-2-methyl-4-[4-[4-[5-(4-octylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]phenyl]hexanoate
PubChem CID23522303
Molecular FormulaC63H81N3O3
Molecular Weight928.36 g/mol
Exact Mass927.63
IUPAC Namedodecyl 2-(3-carbazol-9-ylbutyl)-2-methyl-4-[4-[4-[5-(4-octylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]phenyl]hexanoate
SMILESCCCCCCCCCCCCOC(=O)C(C)(CCC(C)n1c2ccccc2c2ccccc21)CC(CC)c1ccc(-c2ccc(-c3nnc(-c4ccc(CCCCCCCC)cc4)o3)cc2)cc1
InChIInChI=1S/C63H81N3O3/c1-6-9-11-13-15-16-17-18-20-26-46-68-62(67)63(5,45-44-48(4)66-58-30-24-22-28-56(58)57-29-23-25-31-59(57)66)47-50(8-3)51-36-38-52(39-37-51)53-40-42-55(43-41-53)61-65-64-60(69-61)54-34-32-49(33-35-54)27-21-19-14-12-10-7-2/h22-25,28-43,48,50H,6-21,26-27,44-47H2,1-5H3
InChIKeyBLHSQSPYFIXWBT-UHFFFAOYSA-N
XLogP18.48
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds30
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500928.36
LogP ≤ 518.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dodecyl 2-(3-carbazol-9-ylbutyl)-2-methyl-4-[4-[4-[5-(4-octylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]phenyl]hexanoate?
The IUPAC name of dodecyl 2-(3-carbazol-9-ylbutyl)-2-methyl-4-[4-[4-[5-(4-octylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]phenyl]hexanoate (CID 23522303) is dodecyl 2-(3-carbazol-9-ylbutyl)-2-methyl-4-[4-[4-[5-(4-octylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]phenyl]hexanoate.
What is the SMILES notation for dodecyl 2-(3-carbazol-9-ylbutyl)-2-methyl-4-[4-[4-[5-(4-octylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]phenyl]hexanoate?
The canonical SMILES for dodecyl 2-(3-carbazol-9-ylbutyl)-2-methyl-4-[4-[4-[5-(4-octylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]phenyl]hexanoate is CCCCCCCCCCCCOC(=O)C(C)(CCC(C)n1c2ccccc2c2ccccc21)CC(CC)c1ccc(-c2ccc(-c3nnc(-c4ccc(CCCCCCCC)cc4)o3)cc2)cc1.
What is the InChIKey of dodecyl 2-(3-carbazol-9-ylbutyl)-2-methyl-4-[4-[4-[5-(4-octylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]phenyl]hexanoate?
The InChIKey is BLHSQSPYFIXWBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H81N3O3/c1-6-9-11-13-15-16-17-18-20-26-46-68-62(67)63(5,45-44-48(4)66-58-30-24-22-28-56(58)57-29-23-25-31-59(57)66)47-50(8-3)51-36-38-52(39-37-51)53-40-42-55(43-41-53)61-65-64-60(69-61)54-34-32-49(33-35-54)27-21-19-14-12-10-7-2/h22-25,28-43,48,50H,6-21,26-27,44-47H2,1-5H3.
What are the key properties of dodecyl 2-(3-carbazol-9-ylbutyl)-2-methyl-4-[4-[4-[5-(4-octylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]phenyl]hexanoate?
dodecyl 2-(3-carbazol-9-ylbutyl)-2-methyl-4-[4-[4-[5-(4-octylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]phenyl]hexanoate has a molecular weight of 928.36 g/mol, XLogP of 18.48, 30 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 2-(3-carbazol-9-ylbutyl)-2-methyl-4-[4-[4-[5-(4-octylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]phenyl]hexanoate is sourced from PubChem (CID 23522303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).