2-methyl-1-pentyl-4-[4-(4-pentylphenyl)phenyl]-3-phenylbenzene

C35H40 — CID 19007996

IUPAC2-methyl-1-pentyl-4-[4-(4-pentylphenyl)phenyl]-3-phenylbenzene
SMILESCCCCCc1ccc(-c2ccc(-c3ccc(CCCCC)c(C)c3-c3ccccc3)cc2)cc1
InChIInChI=1S/C35H40/c1-4-6-9-13-28-17-19-30(20-18-28)31-21-23-32(24-22-31)34-26-25-29(14-10-7-5-2)27(3)35(34)33-15-11-8-12-16-33/h8,11-12,15-26H,4-7,9-10,13-14H2,1-3H3
InChIKeyWUELRQXQWUIUIG-UHFFFAOYSA-N
MW460.71 g/mol
LogP10.46
Rot. Bonds11

About 2-methyl-1-pentyl-4-[4-(4-pentylphenyl)phenyl]-3-phenylbenzene

2-methyl-1-pentyl-4-[4-(4-pentylphenyl)phenyl]-3-phenylbenzene (PubChem CID 19007996) has the molecular formula C35H40 and a molecular weight of 460.71 g/mol. Its IUPAC name is 2-methyl-1-pentyl-4-[4-(4-pentylphenyl)phenyl]-3-phenylbenzene.

Molecular Properties

Compound Name2-methyl-1-pentyl-4-[4-(4-pentylphenyl)phenyl]-3-phenylbenzene
PubChem CID19007996
Molecular FormulaC35H40
Molecular Weight460.71 g/mol
Exact Mass460.31
IUPAC Name2-methyl-1-pentyl-4-[4-(4-pentylphenyl)phenyl]-3-phenylbenzene
SMILESCCCCCc1ccc(-c2ccc(-c3ccc(CCCCC)c(C)c3-c3ccccc3)cc2)cc1
InChIInChI=1S/C35H40/c1-4-6-9-13-28-17-19-30(20-18-28)31-21-23-32(24-22-31)34-26-25-29(14-10-7-5-2)27(3)35(34)33-15-11-8-12-16-33/h8,11-12,15-26H,4-7,9-10,13-14H2,1-3H3
InChIKeyWUELRQXQWUIUIG-UHFFFAOYSA-N
XLogP10.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.71
LogP ≤ 510.46
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

1,3,5-tris(4-phenylphenyl)-2,4,6-tris(4-tetradecylphenyl)benzene
CID 132609480
1-hexyl-3-methyl-4-pentyl-2-phenylbenzene
CID 173075970
1,4-didecyl-2-[4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]benzene
CID 141240736
1-pentadecyl-4-phenylbenzene
CID 57166115
1-hexyl-4-(2-phenylphenyl)benzene;sulfane
CID 158588704
2,3-difluoro-1-pentyl-4-[4-(4-pentylphenyl)phenyl]benzene
CID 22960039
1-hexyl-2,3-diphenylbenzene
CID 54065322
1-butyl-4-phenylbenzene;ethane
CID 143743409
2,3-difluoro-1,4-bis(4-pentylphenyl)benzene;2,3-difluoro-1-methyl-4-[4-(4-pentylphenyl)phenyl]benzene;2,3-difluoro-1-pentyl-4-[4-(4-pentylphenyl)phenyl]benzene
CID 91519277
4-(4-pentylphenyl)-7-phenyl-1,3-benzodioxol-2-one
CID 140702854
2-methyl-1-pentyl-4-[4-(4-pentylphenyl)phenyl]benzene
CID 173354909
1-octyl-4-(4-octylphenyl)benzene
CID 22766415

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-pentyl-4-[4-(4-pentylphenyl)phenyl]-3-phenylbenzene?
The IUPAC name of 2-methyl-1-pentyl-4-[4-(4-pentylphenyl)phenyl]-3-phenylbenzene (CID 19007996) is 2-methyl-1-pentyl-4-[4-(4-pentylphenyl)phenyl]-3-phenylbenzene.
What is the SMILES notation for 2-methyl-1-pentyl-4-[4-(4-pentylphenyl)phenyl]-3-phenylbenzene?
The canonical SMILES for 2-methyl-1-pentyl-4-[4-(4-pentylphenyl)phenyl]-3-phenylbenzene is CCCCCc1ccc(-c2ccc(-c3ccc(CCCCC)c(C)c3-c3ccccc3)cc2)cc1.
What is the InChIKey of 2-methyl-1-pentyl-4-[4-(4-pentylphenyl)phenyl]-3-phenylbenzene?
The InChIKey is WUELRQXQWUIUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40/c1-4-6-9-13-28-17-19-30(20-18-28)31-21-23-32(24-22-31)34-26-25-29(14-10-7-5-2)27(3)35(34)33-15-11-8-12-16-33/h8,11-12,15-26H,4-7,9-10,13-14H2,1-3H3.
What are the key properties of 2-methyl-1-pentyl-4-[4-(4-pentylphenyl)phenyl]-3-phenylbenzene?
2-methyl-1-pentyl-4-[4-(4-pentylphenyl)phenyl]-3-phenylbenzene has a molecular weight of 460.71 g/mol, XLogP of 10.46, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-pentyl-4-[4-(4-pentylphenyl)phenyl]-3-phenylbenzene is sourced from PubChem (CID 19007996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).