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

C46H54 — CID 58085021

IUPAC1,3-bis[4-[2-(4-hexylphenyl)ethyl]phenyl]benzene
SMILESCCCCCCc1ccc(CCc2ccc(-c3cccc(-c4ccc(CCc5ccc(CCCCCC)cc5)cc4)c3)cc2)cc1
InChIInChI=1S/C46H54/c1-3-5-7-9-12-37-16-20-39(21-17-37)24-26-41-28-32-43(33-29-41)45-14-11-15-46(36-45)44-34-30-42(31-35-44)27-25-40-22-18-38(19-23-40)13-10-8-6-4-2/h11,14-23,28-36H,3-10,12-13,24-27H2,1-2H3
InChIKeyNRIJJIWOUZSZMQ-UHFFFAOYSA-N
MW606.94 g/mol
LogP12.84
Rot. Bonds18

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

1,3-bis[4-[2-(4-hexylphenyl)ethyl]phenyl]benzene (PubChem CID 58085021) has the molecular formula C46H54 and a molecular weight of 606.94 g/mol. Its IUPAC name is 1,3-bis[4-[2-(4-hexylphenyl)ethyl]phenyl]benzene.

Molecular Properties

Compound Name1,3-bis[4-[2-(4-hexylphenyl)ethyl]phenyl]benzene
PubChem CID58085021
Molecular FormulaC46H54
Molecular Weight606.94 g/mol
Exact Mass606.42
IUPAC Name1,3-bis[4-[2-(4-hexylphenyl)ethyl]phenyl]benzene
SMILESCCCCCCc1ccc(CCc2ccc(-c3cccc(-c4ccc(CCc5ccc(CCCCCC)cc5)cc4)c3)cc2)cc1
InChIInChI=1S/C46H54/c1-3-5-7-9-12-37-16-20-39(21-17-37)24-26-41-28-32-43(33-29-41)45-14-11-15-46(36-45)44-34-30-42(31-35-44)27-25-40-22-18-38(19-23-40)13-10-8-6-4-2/h11,14-23,28-36H,3-10,12-13,24-27H2,1-2H3
InChIKeyNRIJJIWOUZSZMQ-UHFFFAOYSA-N
XLogP12.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds18
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.94
LogP ≤ 512.84
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-(4-hexylphenyl)phenyl]ethyl]phenyl]benzene
CID 58085049
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-hexylphenyl)ethyl]phenyl]benzene?
The IUPAC name of 1,3-bis[4-[2-(4-hexylphenyl)ethyl]phenyl]benzene (CID 58085021) is 1,3-bis[4-[2-(4-hexylphenyl)ethyl]phenyl]benzene.
What is the SMILES notation for 1,3-bis[4-[2-(4-hexylphenyl)ethyl]phenyl]benzene?
The canonical SMILES for 1,3-bis[4-[2-(4-hexylphenyl)ethyl]phenyl]benzene is CCCCCCc1ccc(CCc2ccc(-c3cccc(-c4ccc(CCc5ccc(CCCCCC)cc5)cc4)c3)cc2)cc1.
What is the InChIKey of 1,3-bis[4-[2-(4-hexylphenyl)ethyl]phenyl]benzene?
The InChIKey is NRIJJIWOUZSZMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H54/c1-3-5-7-9-12-37-16-20-39(21-17-37)24-26-41-28-32-43(33-29-41)45-14-11-15-46(36-45)44-34-30-42(31-35-44)27-25-40-22-18-38(19-23-40)13-10-8-6-4-2/h11,14-23,28-36H,3-10,12-13,24-27H2,1-2H3.
What are the key properties of 1,3-bis[4-[2-(4-hexylphenyl)ethyl]phenyl]benzene?
1,3-bis[4-[2-(4-hexylphenyl)ethyl]phenyl]benzene has a molecular weight of 606.94 g/mol, XLogP of 12.84, 18 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-hexylphenyl)ethyl]phenyl]benzene is sourced from PubChem (CID 58085021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).