1,3-bis[4-[2-[4-(4-hexylphenyl)phenyl]ethyl]phenyl]benzene

C58H62 — CID 58085049

IUPAC1,3-bis[4-[2-[4-(4-hexylphenyl)phenyl]ethyl]phenyl]benzene
SMILESCCCCCCc1ccc(-c2ccc(CCc3ccc(-c4cccc(-c5ccc(CCc6ccc(-c7ccc(CCCCCC)cc7)cc6)cc5)c4)cc3)cc2)cc1
InChIInChI=1S/C58H62/c1-3-5-7-9-12-45-20-32-51(33-21-45)53-36-24-47(25-37-53)16-18-49-28-40-55(41-29-49)57-14-11-15-58(44-57)56-42-30-50(31-43-56)19-17-48-26-38-54(39-27-48)52-34-22-46(23-35-52)13-10-8-6-4-2/h11,14-15,20-44H,3-10,12-13,16-19H2,1-2H3
InChIKeyGXIWCJZTFWEPCX-UHFFFAOYSA-N
MW759.13 g/mol
LogP16.17
Rot. Bonds20

About 1,3-bis[4-[2-[4-(4-hexylphenyl)phenyl]ethyl]phenyl]benzene

1,3-bis[4-[2-[4-(4-hexylphenyl)phenyl]ethyl]phenyl]benzene (PubChem CID 58085049) has the molecular formula C58H62 and a molecular weight of 759.13 g/mol. Its IUPAC name is 1,3-bis[4-[2-[4-(4-hexylphenyl)phenyl]ethyl]phenyl]benzene.

Molecular Properties

Compound Name1,3-bis[4-[2-[4-(4-hexylphenyl)phenyl]ethyl]phenyl]benzene
PubChem CID58085049
Molecular FormulaC58H62
Molecular Weight759.13 g/mol
Exact Mass758.49
IUPAC Name1,3-bis[4-[2-[4-(4-hexylphenyl)phenyl]ethyl]phenyl]benzene
SMILESCCCCCCc1ccc(-c2ccc(CCc3ccc(-c4cccc(-c5ccc(CCc6ccc(-c7ccc(CCCCCC)cc7)cc6)cc5)c4)cc3)cc2)cc1
InChIInChI=1S/C58H62/c1-3-5-7-9-12-45-20-32-51(33-21-45)53-36-24-47(25-37-53)16-18-49-28-40-55(41-29-49)57-14-11-15-58(44-57)56-42-30-50(31-43-56)19-17-48-26-38-54(39-27-48)52-34-22-46(23-35-52)13-10-8-6-4-2/h11,14-15,20-44H,3-10,12-13,16-19H2,1-2H3
InChIKeyGXIWCJZTFWEPCX-UHFFFAOYSA-N
XLogP16.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds20
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.13
LogP ≤ 516.17
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

1,3-bis[4-[2-(4-hexylphenyl)ethyl]phenyl]benzene
CID 58085021
6-decyl-2-(6-decylazulen-2-yl)azulene
CID 177425014
1-butyl-3-(4-pentylphenyl)benzene
CID 123269594
1-pentadecyl-4-phenylbenzene
CID 57166115
1-octyl-4-(4-octylphenyl)benzene
CID 22766415
3-(4-dodecylphenyl)-N,N-dimethylaniline
CID 57074168
1,3,5-tris(4-phenylphenyl)-2,4,6-tris(4-tetradecylphenyl)benzene
CID 132609480
1-(4-pentylphenyl)-4-[2-(4-propylphenyl)ethyl]benzene
CID 19906985
1-(4-butylphenyl)-3-(3,5-diphenylphenyl)-5-phenylbenzene
CID 142551744
3-(4-hexylphenyl)-N-methyl-N-(4-methylphenyl)aniline
CID 163613245
1-bromo-3-(4-butylphenyl)benzene
CID 83666147
2-octylazulene
CID 101406191

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[4-[2-[4-(4-hexylphenyl)phenyl]ethyl]phenyl]benzene?
The IUPAC name of 1,3-bis[4-[2-[4-(4-hexylphenyl)phenyl]ethyl]phenyl]benzene (CID 58085049) is 1,3-bis[4-[2-[4-(4-hexylphenyl)phenyl]ethyl]phenyl]benzene.
What is the SMILES notation for 1,3-bis[4-[2-[4-(4-hexylphenyl)phenyl]ethyl]phenyl]benzene?
The canonical SMILES for 1,3-bis[4-[2-[4-(4-hexylphenyl)phenyl]ethyl]phenyl]benzene is CCCCCCc1ccc(-c2ccc(CCc3ccc(-c4cccc(-c5ccc(CCc6ccc(-c7ccc(CCCCCC)cc7)cc6)cc5)c4)cc3)cc2)cc1.
What is the InChIKey of 1,3-bis[4-[2-[4-(4-hexylphenyl)phenyl]ethyl]phenyl]benzene?
The InChIKey is GXIWCJZTFWEPCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H62/c1-3-5-7-9-12-45-20-32-51(33-21-45)53-36-24-47(25-37-53)16-18-49-28-40-55(41-29-49)57-14-11-15-58(44-57)56-42-30-50(31-43-56)19-17-48-26-38-54(39-27-48)52-34-22-46(23-35-52)13-10-8-6-4-2/h11,14-15,20-44H,3-10,12-13,16-19H2,1-2H3.
What are the key properties of 1,3-bis[4-[2-[4-(4-hexylphenyl)phenyl]ethyl]phenyl]benzene?
1,3-bis[4-[2-[4-(4-hexylphenyl)phenyl]ethyl]phenyl]benzene has a molecular weight of 759.13 g/mol, XLogP of 16.17, 20 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[4-[2-[4-(4-hexylphenyl)phenyl]ethyl]phenyl]benzene is sourced from PubChem (CID 58085049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).