1-butyl-4-[4-[4-[4-(4-butylphenyl)-3-propylphenyl]phenyl]phenyl]-2-propylbenzene

C44H50 — CID 123979323

IUPAC1-butyl-4-[4-[4-[4-(4-butylphenyl)-3-propylphenyl]phenyl]phenyl]-2-propylbenzene
SMILESCCCCc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(CCCC)c(CCC)c5)cc4)cc3)cc2CCC)cc1
InChIInChI=1S/C44H50/c1-5-9-13-33-15-17-39(18-16-33)44-30-29-42(32-43(44)12-8-4)38-25-21-36(22-26-38)35-19-23-37(24-20-35)41-28-27-34(14-10-6-2)40(31-41)11-7-3/h15-32H,5-14H2,1-4H3
InChIKeyOQQVUIJVFODSEU-UHFFFAOYSA-N
MW578.88 g/mol
LogP12.94
Rot. Bonds14

About 1-butyl-4-[4-[4-[4-(4-butylphenyl)-3-propylphenyl]phenyl]phenyl]-2-propylbenzene

1-butyl-4-[4-[4-[4-(4-butylphenyl)-3-propylphenyl]phenyl]phenyl]-2-propylbenzene (PubChem CID 123979323) has the molecular formula C44H50 and a molecular weight of 578.88 g/mol. Its IUPAC name is 1-butyl-4-[4-[4-[4-(4-butylphenyl)-3-propylphenyl]phenyl]phenyl]-2-propylbenzene.

Molecular Properties

Compound Name1-butyl-4-[4-[4-[4-(4-butylphenyl)-3-propylphenyl]phenyl]phenyl]-2-propylbenzene
PubChem CID123979323
Molecular FormulaC44H50
Molecular Weight578.88 g/mol
Exact Mass578.39
IUPAC Name1-butyl-4-[4-[4-[4-(4-butylphenyl)-3-propylphenyl]phenyl]phenyl]-2-propylbenzene
SMILESCCCCc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(CCCC)c(CCC)c5)cc4)cc3)cc2CCC)cc1
InChIInChI=1S/C44H50/c1-5-9-13-33-15-17-39(18-16-33)44-30-29-42(32-43(44)12-8-4)38-25-21-36(22-26-38)35-19-23-37(24-20-35)41-28-27-34(14-10-6-2)40(31-41)11-7-3/h15-32H,5-14H2,1-4H3
InChIKeyOQQVUIJVFODSEU-UHFFFAOYSA-N
XLogP12.94
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.88
LogP ≤ 512.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1-(4-butylphenyl)-4-[4-[4-[4-[4-(4-butylphenyl)-3-propylphenyl]phenyl]phenyl]phenyl]-2-propylbenzene
CID 158517315
4-(4-butylphenyl)-1-[4-(4-butylphenyl)-2-methylphenyl]-2-propylbenzene
CID 159588973
2-ethyl-4-[4-(4-pentylphenyl)phenyl]-1-(4-propylphenyl)benzene
CID 142281639
4-[4-(4-butylphenyl)-3-methylphenyl]phenol
CID 71093934
4-(4-methylphenyl)-1,2-dipropylbenzene
CID 159068290
3-ethyl-4-[4-[2-ethyl-4-(4-pentylphenyl)phenyl]phenyl]phenol
CID 139457480
1-bromo-4-(4-bromophenyl)benzene;1-(4-butylphenyl)-4-[4-[4-(4-butylphenyl)-3-propylphenyl]phenyl]-2-propylbenzene;2-[4-(4-butylphenyl)-3-propylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane
CID 162054691
1-ethyl-4-(4-ethylphenyl)-2-propylbenzene
CID 143540689
1-(4-butylphenyl)-4-(4-ethylphenyl)-2-fluorobenzene;4-(4-ethylphenyl)-2-fluoro-1-(4-propylphenyl)benzene
CID 161123973
1-(4-butylphenyl)-4-[4-[(E)-1,2-difluoro-2-(4-methylphenyl)ethenyl]phenyl]-2-ethylbenzene
CID 67950330
2-methyl-1-pentyl-4-[4-(4-pentylphenyl)phenyl]benzene
CID 173354909
2,3-difluoro-1-pentyl-4-[4-(4-pentylphenyl)phenyl]benzene
CID 22960039

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-[4-[4-[4-(4-butylphenyl)-3-propylphenyl]phenyl]phenyl]-2-propylbenzene?
The IUPAC name of 1-butyl-4-[4-[4-[4-(4-butylphenyl)-3-propylphenyl]phenyl]phenyl]-2-propylbenzene (CID 123979323) is 1-butyl-4-[4-[4-[4-(4-butylphenyl)-3-propylphenyl]phenyl]phenyl]-2-propylbenzene.
What is the SMILES notation for 1-butyl-4-[4-[4-[4-(4-butylphenyl)-3-propylphenyl]phenyl]phenyl]-2-propylbenzene?
The canonical SMILES for 1-butyl-4-[4-[4-[4-(4-butylphenyl)-3-propylphenyl]phenyl]phenyl]-2-propylbenzene is CCCCc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(CCCC)c(CCC)c5)cc4)cc3)cc2CCC)cc1.
What is the InChIKey of 1-butyl-4-[4-[4-[4-(4-butylphenyl)-3-propylphenyl]phenyl]phenyl]-2-propylbenzene?
The InChIKey is OQQVUIJVFODSEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H50/c1-5-9-13-33-15-17-39(18-16-33)44-30-29-42(32-43(44)12-8-4)38-25-21-36(22-26-38)35-19-23-37(24-20-35)41-28-27-34(14-10-6-2)40(31-41)11-7-3/h15-32H,5-14H2,1-4H3.
What are the key properties of 1-butyl-4-[4-[4-[4-(4-butylphenyl)-3-propylphenyl]phenyl]phenyl]-2-propylbenzene?
1-butyl-4-[4-[4-[4-(4-butylphenyl)-3-propylphenyl]phenyl]phenyl]-2-propylbenzene has a molecular weight of 578.88 g/mol, XLogP of 12.94, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-[4-[4-[4-(4-butylphenyl)-3-propylphenyl]phenyl]phenyl]-2-propylbenzene is sourced from PubChem (CID 123979323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).