1-nonadecyl-3-[2-[2-(3-nonadecylphenyl)ethyl]tricosyl]benzene

C75H136 — CID 173180979

IUPAC1-nonadecyl-3-[2-[2-(3-nonadecylphenyl)ethyl]tricosyl]benzene
SMILESCCCCCCCCCCCCCCCCCCCCCC(CCc1cccc(CCCCCCCCCCCCCCCCCCC)c1)Cc1cccc(CCCCCCCCCCCCCCCCCCC)c1
InChIInChI=1S/C75H136/c1-4-7-10-13-16-19-22-25-28-31-32-35-38-41-44-47-50-53-56-61-73(70-75-65-58-63-72(69-75)60-55-52-49-46-43-40-37-34-30-27-24-21-18-15-12-9-6-3)66-67-74-64-57-62-71(68-74)59-54-51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h57-58,62-65,68-69,73H,4-56,59-61,66-67,70H2,1-3H3
InChIKeyJIYRSTGRSFCFNS-UHFFFAOYSA-N
MW1037.91 g/mol
LogP26.69
Rot. Bonds61

About 1-nonadecyl-3-[2-[2-(3-nonadecylphenyl)ethyl]tricosyl]benzene

1-nonadecyl-3-[2-[2-(3-nonadecylphenyl)ethyl]tricosyl]benzene (PubChem CID 173180979) has the molecular formula C75H136 and a molecular weight of 1037.91 g/mol. Its IUPAC name is 1-nonadecyl-3-[2-[2-(3-nonadecylphenyl)ethyl]tricosyl]benzene.

Molecular Properties

Compound Name1-nonadecyl-3-[2-[2-(3-nonadecylphenyl)ethyl]tricosyl]benzene
PubChem CID173180979
Molecular FormulaC75H136
Molecular Weight1037.91 g/mol
Exact Mass1037.06
IUPAC Name1-nonadecyl-3-[2-[2-(3-nonadecylphenyl)ethyl]tricosyl]benzene
SMILESCCCCCCCCCCCCCCCCCCCCCC(CCc1cccc(CCCCCCCCCCCCCCCCCCC)c1)Cc1cccc(CCCCCCCCCCCCCCCCCCC)c1
InChIInChI=1S/C75H136/c1-4-7-10-13-16-19-22-25-28-31-32-35-38-41-44-47-50-53-56-61-73(70-75-65-58-63-72(69-75)60-55-52-49-46-43-40-37-34-30-27-24-21-18-15-12-9-6-3)66-67-74-64-57-62-71(68-74)59-54-51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h57-58,62-65,68-69,73H,4-56,59-61,66-67,70H2,1-3H3
InChIKeyJIYRSTGRSFCFNS-UHFFFAOYSA-N
XLogP26.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds61
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001037.91
LogP ≤ 526.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 1-nonadecyl-3-[2-[2-(3-nonadecylphenyl)ethyl]tricosyl]benzene?
The IUPAC name of 1-nonadecyl-3-[2-[2-(3-nonadecylphenyl)ethyl]tricosyl]benzene (CID 173180979) is 1-nonadecyl-3-[2-[2-(3-nonadecylphenyl)ethyl]tricosyl]benzene.
What is the SMILES notation for 1-nonadecyl-3-[2-[2-(3-nonadecylphenyl)ethyl]tricosyl]benzene?
The canonical SMILES for 1-nonadecyl-3-[2-[2-(3-nonadecylphenyl)ethyl]tricosyl]benzene is CCCCCCCCCCCCCCCCCCCCCC(CCc1cccc(CCCCCCCCCCCCCCCCCCC)c1)Cc1cccc(CCCCCCCCCCCCCCCCCCC)c1.
What is the InChIKey of 1-nonadecyl-3-[2-[2-(3-nonadecylphenyl)ethyl]tricosyl]benzene?
The InChIKey is JIYRSTGRSFCFNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H136/c1-4-7-10-13-16-19-22-25-28-31-32-35-38-41-44-47-50-53-56-61-73(70-75-65-58-63-72(69-75)60-55-52-49-46-43-40-37-34-30-27-24-21-18-15-12-9-6-3)66-67-74-64-57-62-71(68-74)59-54-51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h57-58,62-65,68-69,73H,4-56,59-61,66-67,70H2,1-3H3.
What are the key properties of 1-nonadecyl-3-[2-[2-(3-nonadecylphenyl)ethyl]tricosyl]benzene?
1-nonadecyl-3-[2-[2-(3-nonadecylphenyl)ethyl]tricosyl]benzene has a molecular weight of 1037.91 g/mol, XLogP of 26.69, 61 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nonadecyl-3-[2-[2-(3-nonadecylphenyl)ethyl]tricosyl]benzene is sourced from PubChem (CID 173180979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).