1,3-dibutyl-5-[4-(3,5-dibutylphenyl)phenyl]-2-[4-(4-phenylphenyl)phenyl]benzene

C52H58 — CID 90856384

IUPAC1,3-dibutyl-5-[4-(3,5-dibutylphenyl)phenyl]-2-[4-(4-phenylphenyl)phenyl]benzene
SMILESCCCCc1cc(CCCC)cc(-c2ccc(-c3cc(CCCC)c(-c4ccc(-c5ccc(-c6ccccc6)cc5)cc4)c(CCCC)c3)cc2)c1
InChIInChI=1S/C52H58/c1-5-9-16-39-34-40(17-10-6-2)36-50(35-39)45-26-28-46(29-27-45)51-37-48(18-11-7-3)52(49(38-51)19-12-8-4)47-32-30-44(31-33-47)43-24-22-42(23-25-43)41-20-14-13-15-21-41/h13-15,20-38H,5-12,16-19H2,1-4H3
InChIKeyLRUWQWICDCORDE-UHFFFAOYSA-N
MW683.04 g/mol
LogP15.39
Rot. Bonds17

About 1,3-dibutyl-5-[4-(3,5-dibutylphenyl)phenyl]-2-[4-(4-phenylphenyl)phenyl]benzene

1,3-dibutyl-5-[4-(3,5-dibutylphenyl)phenyl]-2-[4-(4-phenylphenyl)phenyl]benzene (PubChem CID 90856384) has the molecular formula C52H58 and a molecular weight of 683.04 g/mol. Its IUPAC name is 1,3-dibutyl-5-[4-(3,5-dibutylphenyl)phenyl]-2-[4-(4-phenylphenyl)phenyl]benzene.

Molecular Properties

Compound Name1,3-dibutyl-5-[4-(3,5-dibutylphenyl)phenyl]-2-[4-(4-phenylphenyl)phenyl]benzene
PubChem CID90856384
Molecular FormulaC52H58
Molecular Weight683.04 g/mol
Exact Mass682.45
IUPAC Name1,3-dibutyl-5-[4-(3,5-dibutylphenyl)phenyl]-2-[4-(4-phenylphenyl)phenyl]benzene
SMILESCCCCc1cc(CCCC)cc(-c2ccc(-c3cc(CCCC)c(-c4ccc(-c5ccc(-c6ccccc6)cc5)cc4)c(CCCC)c3)cc2)c1
InChIInChI=1S/C52H58/c1-5-9-16-39-34-40(17-10-6-2)36-50(35-39)45-26-28-46(29-27-45)51-37-48(18-11-7-3)52(49(38-51)19-12-8-4)47-32-30-44(31-33-47)43-24-22-42(23-25-43)41-20-14-13-15-21-41/h13-15,20-38H,5-12,16-19H2,1-4H3
InChIKeyLRUWQWICDCORDE-UHFFFAOYSA-N
XLogP15.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds17
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.04
LogP ≤ 515.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1-(4-butylphenyl)-3-(3,5-diphenylphenyl)-5-phenylbenzene
CID 142551744
4-(3,5-dibutylphenyl)phenol
CID 175464122
1,3-dibutyl-2-phenylbenzene
CID 15421912
2-phenyl-1,3,5-tripropylbenzene
CID 91174687
1-butyl-4-phenylbenzene;ethane
CID 143743409
1,3,5-tris(4-phenylphenyl)-2,4,6-tris(4-tetradecylphenyl)benzene
CID 132609480
2-butyl-4-phenylaniline
CID 24835781
2-octylazulene
CID 101406191
1,2-dibutyl-3,5-diphenylbenzene
CID 174699980
1-pentan-2-yl-3,5-dipentyl-2-phenylbenzene
CID 123204359
2-benzyl-3-butyl-5-phenylphenol
CID 122215944
1-pentadecyl-4-phenylbenzene
CID 57166115

Frequently Asked Questions

What is the IUPAC name of 1,3-dibutyl-5-[4-(3,5-dibutylphenyl)phenyl]-2-[4-(4-phenylphenyl)phenyl]benzene?
The IUPAC name of 1,3-dibutyl-5-[4-(3,5-dibutylphenyl)phenyl]-2-[4-(4-phenylphenyl)phenyl]benzene (CID 90856384) is 1,3-dibutyl-5-[4-(3,5-dibutylphenyl)phenyl]-2-[4-(4-phenylphenyl)phenyl]benzene.
What is the SMILES notation for 1,3-dibutyl-5-[4-(3,5-dibutylphenyl)phenyl]-2-[4-(4-phenylphenyl)phenyl]benzene?
The canonical SMILES for 1,3-dibutyl-5-[4-(3,5-dibutylphenyl)phenyl]-2-[4-(4-phenylphenyl)phenyl]benzene is CCCCc1cc(CCCC)cc(-c2ccc(-c3cc(CCCC)c(-c4ccc(-c5ccc(-c6ccccc6)cc5)cc4)c(CCCC)c3)cc2)c1.
What is the InChIKey of 1,3-dibutyl-5-[4-(3,5-dibutylphenyl)phenyl]-2-[4-(4-phenylphenyl)phenyl]benzene?
The InChIKey is LRUWQWICDCORDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H58/c1-5-9-16-39-34-40(17-10-6-2)36-50(35-39)45-26-28-46(29-27-45)51-37-48(18-11-7-3)52(49(38-51)19-12-8-4)47-32-30-44(31-33-47)43-24-22-42(23-25-43)41-20-14-13-15-21-41/h13-15,20-38H,5-12,16-19H2,1-4H3.
What are the key properties of 1,3-dibutyl-5-[4-(3,5-dibutylphenyl)phenyl]-2-[4-(4-phenylphenyl)phenyl]benzene?
1,3-dibutyl-5-[4-(3,5-dibutylphenyl)phenyl]-2-[4-(4-phenylphenyl)phenyl]benzene has a molecular weight of 683.04 g/mol, XLogP of 15.39, 17 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibutyl-5-[4-(3,5-dibutylphenyl)phenyl]-2-[4-(4-phenylphenyl)phenyl]benzene is sourced from PubChem (CID 90856384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).