1-pentan-2-yl-3,5-dipentyl-2-phenylbenzene

C27H40 — CID 123204359

IUPAC1-pentan-2-yl-3,5-dipentyl-2-phenylbenzene
SMILESCCCCCc1cc(CCCCC)c(-c2ccccc2)c(C(C)CCC)c1
InChIInChI=1S/C27H40/c1-5-8-11-16-23-20-25(19-12-9-6-2)27(24-17-13-10-14-18-24)26(21-23)22(4)15-7-3/h10,13-14,17-18,20-22H,5-9,11-12,15-16,19H2,1-4H3
InChIKeyBAYILJSXYOHBKS-UHFFFAOYSA-N
MW364.62 g/mol
LogP8.72
Rot. Bonds12

About 1-pentan-2-yl-3,5-dipentyl-2-phenylbenzene

1-pentan-2-yl-3,5-dipentyl-2-phenylbenzene (PubChem CID 123204359) has the molecular formula C27H40 and a molecular weight of 364.62 g/mol. Its IUPAC name is 1-pentan-2-yl-3,5-dipentyl-2-phenylbenzene.

Molecular Properties

Compound Name1-pentan-2-yl-3,5-dipentyl-2-phenylbenzene
PubChem CID123204359
Molecular FormulaC27H40
Molecular Weight364.62 g/mol
Exact Mass364.31
IUPAC Name1-pentan-2-yl-3,5-dipentyl-2-phenylbenzene
SMILESCCCCCc1cc(CCCCC)c(-c2ccccc2)c(C(C)CCC)c1
InChIInChI=1S/C27H40/c1-5-8-11-16-23-20-25(19-12-9-6-2)27(24-17-13-10-14-18-24)26(21-23)22(4)15-7-3/h10,13-14,17-18,20-22H,5-9,11-12,15-16,19H2,1-4H3
InChIKeyBAYILJSXYOHBKS-UHFFFAOYSA-N
XLogP8.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.62
LogP ≤ 58.72
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

2-octylazulene
CID 101406191
1,3-dibutyl-5-[4-(3,5-dibutylphenyl)phenyl]-2-[4-(4-phenylphenyl)phenyl]benzene
CID 90856384
2-phenyl-1,3,5-tripropylbenzene
CID 91174687
1,3,5-tris(4-phenylphenyl)-2,4,6-tris(4-tetradecylphenyl)benzene
CID 132609480
phenyl-bis(2,4,6-tripentylphenyl)sulfanium
CID 157144035
2,4-dihexyl-1-(2-phenylpropyl)benzene
CID 141434142
1-hexyl-3-methyl-4-pentyl-2-phenylbenzene
CID 173075970
2-[[2-hydroxy-5-nonyl-3-(1-phenylpropyl)phenyl]methyl]-4-nonyl-6-(1-phenylpropyl)phenol
CID 67804775
1,1-dichloroethane;pentylbenzene
CID 158559289
1,3-dibutyl-2-phenylbenzene
CID 15421912
1-pentadecyl-4-phenylbenzene
CID 57166115
3-N-[4-(N-(4-pentan-2-ylphenyl)anilino)phenyl]-1-N-[4-(N-(4-pentylphenyl)anilino)phenyl]-1-N,3-N-diphenylbenzene-1,3-diamine
CID 143286495

Frequently Asked Questions

What is the IUPAC name of 1-pentan-2-yl-3,5-dipentyl-2-phenylbenzene?
The IUPAC name of 1-pentan-2-yl-3,5-dipentyl-2-phenylbenzene (CID 123204359) is 1-pentan-2-yl-3,5-dipentyl-2-phenylbenzene.
What is the SMILES notation for 1-pentan-2-yl-3,5-dipentyl-2-phenylbenzene?
The canonical SMILES for 1-pentan-2-yl-3,5-dipentyl-2-phenylbenzene is CCCCCc1cc(CCCCC)c(-c2ccccc2)c(C(C)CCC)c1.
What is the InChIKey of 1-pentan-2-yl-3,5-dipentyl-2-phenylbenzene?
The InChIKey is BAYILJSXYOHBKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40/c1-5-8-11-16-23-20-25(19-12-9-6-2)27(24-17-13-10-14-18-24)26(21-23)22(4)15-7-3/h10,13-14,17-18,20-22H,5-9,11-12,15-16,19H2,1-4H3.
What are the key properties of 1-pentan-2-yl-3,5-dipentyl-2-phenylbenzene?
1-pentan-2-yl-3,5-dipentyl-2-phenylbenzene has a molecular weight of 364.62 g/mol, XLogP of 8.72, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentan-2-yl-3,5-dipentyl-2-phenylbenzene is sourced from PubChem (CID 123204359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).