1,2,3-tri(nonan-4-yl)benzene

C33H60 — CID 57102647

IUPAC1,2,3-tri(nonan-4-yl)benzene
SMILESCCCCCC(CCC)c1cccc(C(CCC)CCCCC)c1C(CCC)CCCCC
InChIInChI=1S/C33H60/c1-7-13-16-23-28(20-10-4)31-26-19-27-32(29(21-11-5)24-17-14-8-2)33(31)30(22-12-6)25-18-15-9-3/h19,26-30H,7-18,20-25H2,1-6H3
InChIKeyIPNPFJWMNGIHHM-UHFFFAOYSA-N
MW456.84 g/mol
LogP12.08
Rot. Bonds21

About 1,2,3-tri(nonan-4-yl)benzene

1,2,3-tri(nonan-4-yl)benzene (PubChem CID 57102647) has the molecular formula C33H60 and a molecular weight of 456.84 g/mol. Its IUPAC name is 1,2,3-tri(nonan-4-yl)benzene.

Molecular Properties

Compound Name1,2,3-tri(nonan-4-yl)benzene
PubChem CID57102647
Molecular FormulaC33H60
Molecular Weight456.84 g/mol
Exact Mass456.47
IUPAC Name1,2,3-tri(nonan-4-yl)benzene
SMILESCCCCCC(CCC)c1cccc(C(CCC)CCCCC)c1C(CCC)CCCCC
InChIInChI=1S/C33H60/c1-7-13-16-23-28(20-10-4)31-26-19-27-32(29(21-11-5)24-17-14-8-2)33(31)30(22-12-6)25-18-15-9-3/h19,26-30H,7-18,20-25H2,1-6H3
InChIKeyIPNPFJWMNGIHHM-UHFFFAOYSA-N
XLogP12.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds21
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.84
LogP ≤ 512.08
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-octacosan-4-ylnaphthalene
CID 54149804
2,6-di(heptan-4-yl)aniline;2,6-di(nonan-5-yl)aniline
CID 161487195
1-tetracosan-9-ylnaphthalene
CID 175897855
1-hexadecan-6-ylnaphthalene
CID 14029925
1-decan-5-ylnaphthalene
CID 14029915
(2-dodecan-4-ylphenyl)-trimethylazanium
CID 155776713
2-pentadecan-6-ylphenol
CID 66865451
2-undecan-5-ylbenzene-1,3-diol
CID 67418377
2-icosan-9-ylaniline
CID 22408958
3,4-di(decan-4-yl)phthalic acid
CID 118111272
1,2-di(nonyl)-3-tritetracontan-11-ylbenzene
CID 90921779
bis[2,3-di(octan-3-yl)phenoxy]phosphane
CID 69049734

Frequently Asked Questions

What is the IUPAC name of 1,2,3-tri(nonan-4-yl)benzene?
The IUPAC name of 1,2,3-tri(nonan-4-yl)benzene (CID 57102647) is 1,2,3-tri(nonan-4-yl)benzene.
What is the SMILES notation for 1,2,3-tri(nonan-4-yl)benzene?
The canonical SMILES for 1,2,3-tri(nonan-4-yl)benzene is CCCCCC(CCC)c1cccc(C(CCC)CCCCC)c1C(CCC)CCCCC.
What is the InChIKey of 1,2,3-tri(nonan-4-yl)benzene?
The InChIKey is IPNPFJWMNGIHHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H60/c1-7-13-16-23-28(20-10-4)31-26-19-27-32(29(21-11-5)24-17-14-8-2)33(31)30(22-12-6)25-18-15-9-3/h19,26-30H,7-18,20-25H2,1-6H3.
What are the key properties of 1,2,3-tri(nonan-4-yl)benzene?
1,2,3-tri(nonan-4-yl)benzene has a molecular weight of 456.84 g/mol, XLogP of 12.08, 21 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-tri(nonan-4-yl)benzene is sourced from PubChem (CID 57102647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).