1-tridecoxy-4-[2-[4-(1-tridecoxyethyl)phenyl]phenyl]benzene

C46H70O2 — CID 139694206

IUPAC1-tridecoxy-4-[2-[4-(1-tridecoxyethyl)phenyl]phenyl]benzene
SMILESCCCCCCCCCCCCCOc1ccc(-c2ccccc2-c2ccc(C(C)OCCCCCCCCCCCCC)cc2)cc1
InChIInChI=1S/C46H70O2/c1-4-6-8-10-12-14-16-18-20-22-26-38-47-40(3)41-30-32-42(33-31-41)45-28-24-25-29-46(45)43-34-36-44(37-35-43)48-39-27-23-21-19-17-15-13-11-9-7-5-2/h24-25,28-37,40H,4-23,26-27,38-39H2,1-3H3
InChIKeyVCNOBYIUSPOZHS-UHFFFAOYSA-N
MW655.06 g/mol
LogP15.10
Rot. Bonds29

About 1-tridecoxy-4-[2-[4-(1-tridecoxyethyl)phenyl]phenyl]benzene

1-tridecoxy-4-[2-[4-(1-tridecoxyethyl)phenyl]phenyl]benzene (PubChem CID 139694206) has the molecular formula C46H70O2 and a molecular weight of 655.06 g/mol. Its IUPAC name is 1-tridecoxy-4-[2-[4-(1-tridecoxyethyl)phenyl]phenyl]benzene.

Molecular Properties

Compound Name1-tridecoxy-4-[2-[4-(1-tridecoxyethyl)phenyl]phenyl]benzene
PubChem CID139694206
Molecular FormulaC46H70O2
Molecular Weight655.06 g/mol
Exact Mass654.54
IUPAC Name1-tridecoxy-4-[2-[4-(1-tridecoxyethyl)phenyl]phenyl]benzene
SMILESCCCCCCCCCCCCCOc1ccc(-c2ccccc2-c2ccc(C(C)OCCCCCCCCCCCCC)cc2)cc1
InChIInChI=1S/C46H70O2/c1-4-6-8-10-12-14-16-18-20-22-26-38-47-40(3)41-30-32-42(33-31-41)45-28-24-25-29-46(45)43-34-36-44(37-35-43)48-39-27-23-21-19-17-15-13-11-9-7-5-2/h24-25,28-37,40H,4-23,26-27,38-39H2,1-3H3
InChIKeyVCNOBYIUSPOZHS-UHFFFAOYSA-N
XLogP15.10
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds29
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.06
LogP ≤ 515.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(1-heptoxyethyl)-4-[2-(4-pentadecoxyphenyl)phenyl]benzene
CID 139694170
1-butoxy-4-[2-[4-(1-tridecoxyethyl)phenyl]phenyl]benzene
CID 139693630
1-decoxy-4-[2-[4-(1-heptoxyethyl)phenyl]phenyl]benzene
CID 139694138
1-(1-butoxyethyl)-4-[2-(4-pentadecoxyphenyl)phenyl]benzene
CID 139693758
1-butoxy-4-[2-[4-(1-butoxyethyl)phenyl]phenyl]benzene
CID 139693754
1-ethoxy-4-[2-[4-(1-pentadecoxyethyl)phenyl]phenyl]benzene
CID 139693962
1-methoxy-4-[2-[4-(1-octoxyethyl)phenyl]phenyl]benzene
CID 139693544
1-(1-hexoxyethyl)-4-[2-(4-methoxyphenyl)phenyl]benzene
CID 139694055
1-phenyl-2-[4-(1-undecoxyethyl)phenyl]benzene
CID 139693626
1-octoxy-4-[4-(1-tetradecoxyethyl)phenyl]benzene
CID 139693484
1-decoxy-4-[4-(1-hexoxyethyl)phenyl]benzene
CID 139693575
1-(1-dodecoxyethyl)-4-(4-undecoxyphenyl)benzene
CID 139693522

Frequently Asked Questions

What is the IUPAC name of 1-tridecoxy-4-[2-[4-(1-tridecoxyethyl)phenyl]phenyl]benzene?
The IUPAC name of 1-tridecoxy-4-[2-[4-(1-tridecoxyethyl)phenyl]phenyl]benzene (CID 139694206) is 1-tridecoxy-4-[2-[4-(1-tridecoxyethyl)phenyl]phenyl]benzene.
What is the SMILES notation for 1-tridecoxy-4-[2-[4-(1-tridecoxyethyl)phenyl]phenyl]benzene?
The canonical SMILES for 1-tridecoxy-4-[2-[4-(1-tridecoxyethyl)phenyl]phenyl]benzene is CCCCCCCCCCCCCOc1ccc(-c2ccccc2-c2ccc(C(C)OCCCCCCCCCCCCC)cc2)cc1.
What is the InChIKey of 1-tridecoxy-4-[2-[4-(1-tridecoxyethyl)phenyl]phenyl]benzene?
The InChIKey is VCNOBYIUSPOZHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H70O2/c1-4-6-8-10-12-14-16-18-20-22-26-38-47-40(3)41-30-32-42(33-31-41)45-28-24-25-29-46(45)43-34-36-44(37-35-43)48-39-27-23-21-19-17-15-13-11-9-7-5-2/h24-25,28-37,40H,4-23,26-27,38-39H2,1-3H3.
What are the key properties of 1-tridecoxy-4-[2-[4-(1-tridecoxyethyl)phenyl]phenyl]benzene?
1-tridecoxy-4-[2-[4-(1-tridecoxyethyl)phenyl]phenyl]benzene has a molecular weight of 655.06 g/mol, XLogP of 15.10, 29 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tridecoxy-4-[2-[4-(1-tridecoxyethyl)phenyl]phenyl]benzene is sourced from PubChem (CID 139694206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).