1-[4,4-bis(2-butyloctoxy)cyclohexa-1,5-dien-1-yl]-4-(4-phenylphenyl)benzene

C48H68O2 — CID 67333806

IUPAC1-[4,4-bis(2-butyloctoxy)cyclohexa-1,5-dien-1-yl]-4-(4-phenylphenyl)benzene
SMILESCCCCCCC(CCCC)COC1(OCC(CCCC)CCCCCC)C=CC(c2ccc(-c3ccc(-c4ccccc4)cc3)cc2)=CC1
InChIInChI=1S/C48H68O2/c1-5-9-13-16-22-40(20-11-7-3)38-49-48(50-39-41(21-12-8-4)23-17-14-10-6-2)36-34-47(35-37-48)46-32-30-45(31-33-46)44-28-26-43(27-29-44)42-24-18-15-19-25-42/h15,18-19,24-36,40-41H,5-14,16-17,20-23,37-39H2,1-4H3
InChIKeyJVUJVNAPVBWOAJ-UHFFFAOYSA-N
MW677.07 g/mol
LogP14.65
Rot. Bonds25

About 1-[4,4-bis(2-butyloctoxy)cyclohexa-1,5-dien-1-yl]-4-(4-phenylphenyl)benzene

1-[4,4-bis(2-butyloctoxy)cyclohexa-1,5-dien-1-yl]-4-(4-phenylphenyl)benzene (PubChem CID 67333806) has the molecular formula C48H68O2 and a molecular weight of 677.07 g/mol. Its IUPAC name is 1-[4,4-bis(2-butyloctoxy)cyclohexa-1,5-dien-1-yl]-4-(4-phenylphenyl)benzene.

Molecular Properties

Compound Name1-[4,4-bis(2-butyloctoxy)cyclohexa-1,5-dien-1-yl]-4-(4-phenylphenyl)benzene
PubChem CID67333806
Molecular FormulaC48H68O2
Molecular Weight677.07 g/mol
Exact Mass676.52
IUPAC Name1-[4,4-bis(2-butyloctoxy)cyclohexa-1,5-dien-1-yl]-4-(4-phenylphenyl)benzene
SMILESCCCCCCC(CCCC)COC1(OCC(CCCC)CCCCCC)C=CC(c2ccc(-c3ccc(-c4ccccc4)cc3)cc2)=CC1
InChIInChI=1S/C48H68O2/c1-5-9-13-16-22-40(20-11-7-3)38-49-48(50-39-41(21-12-8-4)23-17-14-10-6-2)36-34-47(35-37-48)46-32-30-45(31-33-46)44-28-26-43(27-29-44)42-24-18-15-19-25-42/h15,18-19,24-36,40-41H,5-14,16-17,20-23,37-39H2,1-4H3
InChIKeyJVUJVNAPVBWOAJ-UHFFFAOYSA-N
XLogP14.65
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds25
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.07
LogP ≤ 514.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4,4-bis(2-butyloctoxy)cyclohexa-1,5-dien-1-yl]-4-(4-phenylphenyl)benzene?
The IUPAC name of 1-[4,4-bis(2-butyloctoxy)cyclohexa-1,5-dien-1-yl]-4-(4-phenylphenyl)benzene (CID 67333806) is 1-[4,4-bis(2-butyloctoxy)cyclohexa-1,5-dien-1-yl]-4-(4-phenylphenyl)benzene.
What is the SMILES notation for 1-[4,4-bis(2-butyloctoxy)cyclohexa-1,5-dien-1-yl]-4-(4-phenylphenyl)benzene?
The canonical SMILES for 1-[4,4-bis(2-butyloctoxy)cyclohexa-1,5-dien-1-yl]-4-(4-phenylphenyl)benzene is CCCCCCC(CCCC)COC1(OCC(CCCC)CCCCCC)C=CC(c2ccc(-c3ccc(-c4ccccc4)cc3)cc2)=CC1.
What is the InChIKey of 1-[4,4-bis(2-butyloctoxy)cyclohexa-1,5-dien-1-yl]-4-(4-phenylphenyl)benzene?
The InChIKey is JVUJVNAPVBWOAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H68O2/c1-5-9-13-16-22-40(20-11-7-3)38-49-48(50-39-41(21-12-8-4)23-17-14-10-6-2)36-34-47(35-37-48)46-32-30-45(31-33-46)44-28-26-43(27-29-44)42-24-18-15-19-25-42/h15,18-19,24-36,40-41H,5-14,16-17,20-23,37-39H2,1-4H3.
What are the key properties of 1-[4,4-bis(2-butyloctoxy)cyclohexa-1,5-dien-1-yl]-4-(4-phenylphenyl)benzene?
1-[4,4-bis(2-butyloctoxy)cyclohexa-1,5-dien-1-yl]-4-(4-phenylphenyl)benzene has a molecular weight of 677.07 g/mol, XLogP of 14.65, 25 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,4-bis(2-butyloctoxy)cyclohexa-1,5-dien-1-yl]-4-(4-phenylphenyl)benzene is sourced from PubChem (CID 67333806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).