2-tert-butyl-1,5-bis(3,7,11,15-tetramethylhexadecyl)-3-(3,7,11-trimethylhexadecyl)benzene

C69H132 — CID 140748092

IUPAC2-tert-butyl-1,5-bis(3,7,11,15-tetramethylhexadecyl)-3-(3,7,11-trimethylhexadecyl)benzene
SMILESCCCCCC(C)CCCC(C)CCCC(C)CCc1cc(CCC(C)CCCC(C)CCCC(C)CCCC(C)C)cc(CCC(C)CCCC(C)CCCC(C)CCCC(C)C)c1C(C)(C)C
InChIInChI=1S/C69H132/c1-18-19-20-31-56(6)34-23-37-59(9)41-27-44-63(13)47-50-66-52-65(49-46-62(12)43-26-40-60(10)38-24-35-57(7)32-21-29-54(2)3)53-67(68(66)69(15,16)17)51-48-64(14)45-28-42-61(11)39-25-36-58(8)33-22-30-55(4)5/h52-64H,18-51H2,1-17H3
InChIKeyLXZFPEXAVBXRPL-UHFFFAOYSA-N
MW961.81 g/mol
LogP23.76
Rot. Bonds45

About 2-tert-butyl-1,5-bis(3,7,11,15-tetramethylhexadecyl)-3-(3,7,11-trimethylhexadecyl)benzene

2-tert-butyl-1,5-bis(3,7,11,15-tetramethylhexadecyl)-3-(3,7,11-trimethylhexadecyl)benzene (PubChem CID 140748092) has the molecular formula C69H132 and a molecular weight of 961.81 g/mol. Its IUPAC name is 2-tert-butyl-1,5-bis(3,7,11,15-tetramethylhexadecyl)-3-(3,7,11-trimethylhexadecyl)benzene.

Molecular Properties

Compound Name2-tert-butyl-1,5-bis(3,7,11,15-tetramethylhexadecyl)-3-(3,7,11-trimethylhexadecyl)benzene
PubChem CID140748092
Molecular FormulaC69H132
Molecular Weight961.81 g/mol
Exact Mass961.03
IUPAC Name2-tert-butyl-1,5-bis(3,7,11,15-tetramethylhexadecyl)-3-(3,7,11-trimethylhexadecyl)benzene
SMILESCCCCCC(C)CCCC(C)CCCC(C)CCc1cc(CCC(C)CCCC(C)CCCC(C)CCCC(C)C)cc(CCC(C)CCCC(C)CCCC(C)CCCC(C)C)c1C(C)(C)C
InChIInChI=1S/C69H132/c1-18-19-20-31-56(6)34-23-37-59(9)41-27-44-63(13)47-50-66-52-65(49-46-62(12)43-26-40-60(10)38-24-35-57(7)32-21-29-54(2)3)53-67(68(66)69(15,16)17)51-48-64(14)45-28-42-61(11)39-25-36-58(8)33-22-30-55(4)5/h52-64H,18-51H2,1-17H3
InChIKeyLXZFPEXAVBXRPL-UHFFFAOYSA-N
XLogP23.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds45
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500961.81
LogP ≤ 523.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-tert-butyl-1,5-bis(3,7,11,15-tetramethylhexadecyl)-3-(3,7,11-trimethylhexadecyl)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,6,10,14,19-pentamethyltetracosane
CID 6428632
2,6-dimethylundecane
CID 28453
2,6-dimethylicosane
CID 54262109
2,6-dimethyltriacontane
CID 526581
2,6,10-trimethyldocosane
CID 175986851
2,6-dimethyltridecane
CID 524061
1,4-bis[(3R)-3,7-dimethyloctyl]benzene
CID 94774977
2,8-dimethylhexacosane
CID 91748840
2,44-dimethyltripentacontane
CID 123367078
2,10,16-trimethyloctacosane
CID 91748811
2,15,18-trimethylhentriacontane
CID 90944921
2,24,26-trimethyldotetracontane
CID 91249721

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1,5-bis(3,7,11,15-tetramethylhexadecyl)-3-(3,7,11-trimethylhexadecyl)benzene?
The IUPAC name of 2-tert-butyl-1,5-bis(3,7,11,15-tetramethylhexadecyl)-3-(3,7,11-trimethylhexadecyl)benzene (CID 140748092) is 2-tert-butyl-1,5-bis(3,7,11,15-tetramethylhexadecyl)-3-(3,7,11-trimethylhexadecyl)benzene.
What is the SMILES notation for 2-tert-butyl-1,5-bis(3,7,11,15-tetramethylhexadecyl)-3-(3,7,11-trimethylhexadecyl)benzene?
The canonical SMILES for 2-tert-butyl-1,5-bis(3,7,11,15-tetramethylhexadecyl)-3-(3,7,11-trimethylhexadecyl)benzene is CCCCCC(C)CCCC(C)CCCC(C)CCc1cc(CCC(C)CCCC(C)CCCC(C)CCCC(C)C)cc(CCC(C)CCCC(C)CCCC(C)CCCC(C)C)c1C(C)(C)C.
What is the InChIKey of 2-tert-butyl-1,5-bis(3,7,11,15-tetramethylhexadecyl)-3-(3,7,11-trimethylhexadecyl)benzene?
The InChIKey is LXZFPEXAVBXRPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H132/c1-18-19-20-31-56(6)34-23-37-59(9)41-27-44-63(13)47-50-66-52-65(49-46-62(12)43-26-40-60(10)38-24-35-57(7)32-21-29-54(2)3)53-67(68(66)69(15,16)17)51-48-64(14)45-28-42-61(11)39-25-36-58(8)33-22-30-55(4)5/h52-64H,18-51H2,1-17H3.
What are the key properties of 2-tert-butyl-1,5-bis(3,7,11,15-tetramethylhexadecyl)-3-(3,7,11-trimethylhexadecyl)benzene?
2-tert-butyl-1,5-bis(3,7,11,15-tetramethylhexadecyl)-3-(3,7,11-trimethylhexadecyl)benzene has a molecular weight of 961.81 g/mol, XLogP of 23.76, 45 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1,5-bis(3,7,11,15-tetramethylhexadecyl)-3-(3,7,11-trimethylhexadecyl)benzene is sourced from PubChem (CID 140748092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).