1,3-bis[(4-dodecylphenyl)methyl]benzene

C44H66 — CID 58298682

IUPAC1,3-bis[(4-dodecylphenyl)methyl]benzene
SMILESCCCCCCCCCCCCc1ccc(Cc2cccc(Cc3ccc(CCCCCCCCCCCC)cc3)c2)cc1
InChIInChI=1S/C44H66/c1-3-5-7-9-11-13-15-17-19-21-24-39-28-32-41(33-29-39)36-43-26-23-27-44(38-43)37-42-34-30-40(31-35-42)25-22-20-18-16-14-12-10-8-6-4-2/h23,26-35,38H,3-22,24-25,36-37H2,1-2H3
InChIKeyXEULIMFCFHUPFR-UHFFFAOYSA-N
MW595.01 g/mol
LogP13.80
Rot. Bonds26

About 1,3-bis[(4-dodecylphenyl)methyl]benzene

1,3-bis[(4-dodecylphenyl)methyl]benzene (PubChem CID 58298682) has the molecular formula C44H66 and a molecular weight of 595.01 g/mol. Its IUPAC name is 1,3-bis[(4-dodecylphenyl)methyl]benzene.

Molecular Properties

Compound Name1,3-bis[(4-dodecylphenyl)methyl]benzene
PubChem CID58298682
Molecular FormulaC44H66
Molecular Weight595.01 g/mol
Exact Mass594.52
IUPAC Name1,3-bis[(4-dodecylphenyl)methyl]benzene
SMILESCCCCCCCCCCCCc1ccc(Cc2cccc(Cc3ccc(CCCCCCCCCCCC)cc3)c2)cc1
InChIInChI=1S/C44H66/c1-3-5-7-9-11-13-15-17-19-21-24-39-28-32-41(33-29-39)36-43-26-23-27-44(38-43)37-42-34-30-40(31-35-42)25-22-20-18-16-14-12-10-8-6-4-2/h23,26-35,38H,3-22,24-25,36-37H2,1-2H3
InChIKeyXEULIMFCFHUPFR-UHFFFAOYSA-N
XLogP13.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds26
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.01
LogP ≤ 513.80
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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Related Compounds

1-benzyl-3-pentadecylbenzene
CID 173121378
1,3-di(tetradecyl)benzene
CID 91053224
1-benzyl-3,5-dioctylbenzene
CID 22920470
1-ethoxy-3-[(4-nonylphenyl)methyl]benzene
CID 160903044
1-benzyl-3-(6-phenylhexyl)benzene
CID 123789235
octylbenzene
CID 16607
octacosylbenzene
CID 14228596
pentadecane;pentadecylbenzene
CID 174970881
octaoctacontylbenzene
CID 165359374
pentanonacontylbenzene
CID 165359347
1,4-bis[(4-butylphenyl)methyl]benzene
CID 58021495
1-butyl-4-[(4-butylphenyl)methyl]benzene
CID 57156341

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[(4-dodecylphenyl)methyl]benzene?
The IUPAC name of 1,3-bis[(4-dodecylphenyl)methyl]benzene (CID 58298682) is 1,3-bis[(4-dodecylphenyl)methyl]benzene.
What is the SMILES notation for 1,3-bis[(4-dodecylphenyl)methyl]benzene?
The canonical SMILES for 1,3-bis[(4-dodecylphenyl)methyl]benzene is CCCCCCCCCCCCc1ccc(Cc2cccc(Cc3ccc(CCCCCCCCCCCC)cc3)c2)cc1.
What is the InChIKey of 1,3-bis[(4-dodecylphenyl)methyl]benzene?
The InChIKey is XEULIMFCFHUPFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H66/c1-3-5-7-9-11-13-15-17-19-21-24-39-28-32-41(33-29-39)36-43-26-23-27-44(38-43)37-42-34-30-40(31-35-42)25-22-20-18-16-14-12-10-8-6-4-2/h23,26-35,38H,3-22,24-25,36-37H2,1-2H3.
What are the key properties of 1,3-bis[(4-dodecylphenyl)methyl]benzene?
1,3-bis[(4-dodecylphenyl)methyl]benzene has a molecular weight of 595.01 g/mol, XLogP of 13.80, 26 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[(4-dodecylphenyl)methyl]benzene is sourced from PubChem (CID 58298682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).