1-[4,5-dimethyl-2-nonyl-3-(2-phenylethenyl)phenoxy]-4,5-dimethyl-2-nonyl-3-(2-phenylethenyl)benzene

C50H66O — CID 87348291

IUPAC1-[4,5-dimethyl-2-nonyl-3-(2-phenylethenyl)phenoxy]-4,5-dimethyl-2-nonyl-3-(2-phenylethenyl)benzene
SMILESCCCCCCCCCc1c(Oc2cc(C)c(C)c(C=Cc3ccccc3)c2CCCCCCCCC)cc(C)c(C)c1C=Cc1ccccc1
InChIInChI=1S/C50H66O/c1-7-9-11-13-15-17-25-31-47-45(35-33-43-27-21-19-22-28-43)41(5)39(3)37-49(47)51-50-38-40(4)42(6)46(36-34-44-29-23-20-24-30-44)48(50)32-26-18-16-14-12-10-8-2/h19-24,27-30,33-38H,7-18,25-26,31-32H2,1-6H3
InChIKeyBAMZOKITKBNQHI-UHFFFAOYSA-N
MW683.08 g/mol
LogP15.64
Rot. Bonds22

About 1-[4,5-dimethyl-2-nonyl-3-(2-phenylethenyl)phenoxy]-4,5-dimethyl-2-nonyl-3-(2-phenylethenyl)benzene

1-[4,5-dimethyl-2-nonyl-3-(2-phenylethenyl)phenoxy]-4,5-dimethyl-2-nonyl-3-(2-phenylethenyl)benzene (PubChem CID 87348291) has the molecular formula C50H66O and a molecular weight of 683.08 g/mol. Its IUPAC name is 1-[4,5-dimethyl-2-nonyl-3-(2-phenylethenyl)phenoxy]-4,5-dimethyl-2-nonyl-3-(2-phenylethenyl)benzene.

Molecular Properties

Compound Name1-[4,5-dimethyl-2-nonyl-3-(2-phenylethenyl)phenoxy]-4,5-dimethyl-2-nonyl-3-(2-phenylethenyl)benzene
PubChem CID87348291
Molecular FormulaC50H66O
Molecular Weight683.08 g/mol
Exact Mass682.51
IUPAC Name1-[4,5-dimethyl-2-nonyl-3-(2-phenylethenyl)phenoxy]-4,5-dimethyl-2-nonyl-3-(2-phenylethenyl)benzene
SMILESCCCCCCCCCc1c(Oc2cc(C)c(C)c(C=Cc3ccccc3)c2CCCCCCCCC)cc(C)c(C)c1C=Cc1ccccc1
InChIInChI=1S/C50H66O/c1-7-9-11-13-15-17-25-31-47-45(35-33-43-27-21-19-22-28-43)41(5)39(3)37-49(47)51-50-38-40(4)42(6)46(36-34-44-29-23-20-24-30-44)48(50)32-26-18-16-14-12-10-8-2/h19-24,27-30,33-38H,7-18,25-26,31-32H2,1-6H3
InChIKeyBAMZOKITKBNQHI-UHFFFAOYSA-N
XLogP15.64
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds22
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.08
LogP ≤ 515.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,2,3-trimethyl-4-(6-phenylhex-5-enyl)-5-[3,4,5-trimethyl-2-(6-phenylhex-5-enyl)phenoxy]benzene
CID 141382686
5-(2-phenylethenyl)-2-tetradecylbenzene-1,3-diol
CID 66842936
1-nonyl-2-(2-phenylethenyl)benzene
CID 91593587
1-[(E)-2-[4-[(E)-2-[2,5-dioctoxy-4-[(E)-2-phenylethenyl]phenyl]ethenyl]phenyl]ethenyl]-4-[(E)-2-[4-[(E)-2-[4-[(E)-2-[4-[(E)-2-[2,5-dioctoxy-4-[(E)-2-phenylethenyl]phenyl]ethenyl]phenyl]ethenyl]-2,5-dioctoxyphenyl]ethenyl]phenyl]ethenyl]-2,5-dioctoxybenzene
CID 101056714
4-nonyl-2,6-bis(2-phenylethenyl)phenol
CID 54556617
4-hexyl-N-[4-[(E)-2-[10-[(E)-2-phenylethenyl]anthracen-9-yl]ethenyl]phenyl]-N-[4-[(E)-2-phenylethenyl]phenyl]aniline
CID 59518329
1-octadec-9-enyl-2-(2-phenylethenyl)benzene
CID 91146060
pentan-1-ol;(E)-stilbene
CID 172553874
3-decoxy-2-(3-methylbutyl)-5-[(E)-2-phenylethenyl]phenol
CID 150279149
1-butyl-4-[(E)-2-phenylethenyl]benzene
CID 100931442
[(E)-octadec-1-enyl]benzene
CID 22722345
1-octadecyl-4-[(E)-2-phenylethenyl]pyridin-1-ium
CID 44630420

Frequently Asked Questions

What is the IUPAC name of 1-[4,5-dimethyl-2-nonyl-3-(2-phenylethenyl)phenoxy]-4,5-dimethyl-2-nonyl-3-(2-phenylethenyl)benzene?
The IUPAC name of 1-[4,5-dimethyl-2-nonyl-3-(2-phenylethenyl)phenoxy]-4,5-dimethyl-2-nonyl-3-(2-phenylethenyl)benzene (CID 87348291) is 1-[4,5-dimethyl-2-nonyl-3-(2-phenylethenyl)phenoxy]-4,5-dimethyl-2-nonyl-3-(2-phenylethenyl)benzene.
What is the SMILES notation for 1-[4,5-dimethyl-2-nonyl-3-(2-phenylethenyl)phenoxy]-4,5-dimethyl-2-nonyl-3-(2-phenylethenyl)benzene?
The canonical SMILES for 1-[4,5-dimethyl-2-nonyl-3-(2-phenylethenyl)phenoxy]-4,5-dimethyl-2-nonyl-3-(2-phenylethenyl)benzene is CCCCCCCCCc1c(Oc2cc(C)c(C)c(C=Cc3ccccc3)c2CCCCCCCCC)cc(C)c(C)c1C=Cc1ccccc1.
What is the InChIKey of 1-[4,5-dimethyl-2-nonyl-3-(2-phenylethenyl)phenoxy]-4,5-dimethyl-2-nonyl-3-(2-phenylethenyl)benzene?
The InChIKey is BAMZOKITKBNQHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H66O/c1-7-9-11-13-15-17-25-31-47-45(35-33-43-27-21-19-22-28-43)41(5)39(3)37-49(47)51-50-38-40(4)42(6)46(36-34-44-29-23-20-24-30-44)48(50)32-26-18-16-14-12-10-8-2/h19-24,27-30,33-38H,7-18,25-26,31-32H2,1-6H3.
What are the key properties of 1-[4,5-dimethyl-2-nonyl-3-(2-phenylethenyl)phenoxy]-4,5-dimethyl-2-nonyl-3-(2-phenylethenyl)benzene?
1-[4,5-dimethyl-2-nonyl-3-(2-phenylethenyl)phenoxy]-4,5-dimethyl-2-nonyl-3-(2-phenylethenyl)benzene has a molecular weight of 683.08 g/mol, XLogP of 15.64, 22 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,5-dimethyl-2-nonyl-3-(2-phenylethenyl)phenoxy]-4,5-dimethyl-2-nonyl-3-(2-phenylethenyl)benzene is sourced from PubChem (CID 87348291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).