1,2,4,5,6,7,9,10-octahexyl-3,8-dimethylpyrene

C66H110 — CID 59510137

IUPAC1,2,4,5,6,7,9,10-octahexyl-3,8-dimethylpyrene
SMILESCCCCCCc1c(C)c2c(CCCCCC)c(CCCCCC)c3c(CCCCCC)c(CCCCCC)c(C)c4c(CCCCCC)c(CCCCCC)c(c1CCCCCC)c2c43
InChIInChI=1S/C66H110/c1-11-19-27-35-43-53-51(9)61-57(47-39-31-23-15-5)60(50-42-34-26-18-8)64-56(46-38-30-22-14-4)54(44-36-28-20-12-2)52(10)62-58(48-40-32-24-16-6)59(49-41-33-25-17-7)63(65(61)66(62)64)55(53)45-37-29-21-13-3/h11-50H2,1-10H3
InChIKeyVXLBVSPDIIYPCH-UHFFFAOYSA-N
MW903.61 g/mol
LogP22.18
Rot. Bonds40

About 1,2,4,5,6,7,9,10-octahexyl-3,8-dimethylpyrene

1,2,4,5,6,7,9,10-octahexyl-3,8-dimethylpyrene (PubChem CID 59510137) has the molecular formula C66H110 and a molecular weight of 903.61 g/mol. Its IUPAC name is 1,2,4,5,6,7,9,10-octahexyl-3,8-dimethylpyrene.

Molecular Properties

Compound Name1,2,4,5,6,7,9,10-octahexyl-3,8-dimethylpyrene
PubChem CID59510137
Molecular FormulaC66H110
Molecular Weight903.61 g/mol
Exact Mass902.86
IUPAC Name1,2,4,5,6,7,9,10-octahexyl-3,8-dimethylpyrene
SMILESCCCCCCc1c(C)c2c(CCCCCC)c(CCCCCC)c3c(CCCCCC)c(CCCCCC)c(C)c4c(CCCCCC)c(CCCCCC)c(c1CCCCCC)c2c43
InChIInChI=1S/C66H110/c1-11-19-27-35-43-53-51(9)61-57(47-39-31-23-15-5)60(50-42-34-26-18-8)64-56(46-38-30-22-14-4)54(44-36-28-20-12-2)52(10)62-58(48-40-32-24-16-6)59(49-41-33-25-17-7)63(65(61)66(62)64)55(53)45-37-29-21-13-3/h11-50H2,1-10H3
InChIKeyVXLBVSPDIIYPCH-UHFFFAOYSA-N
XLogP22.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds40
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500903.61
LogP ≤ 522.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 1,2,4,5,6,7,9,10-octahexyl-3,8-dimethylpyrene 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-butyl-5,6-diheptyl-4-methyl-3-propylphenol
CID 139832227
2,3,7,8,12,13,17,18-octa(nonyl)-5,10,15,28-tetraoxanonacyclo[17.8.1.04,26.06,25.09,24.011,23.014,22.016,21.020,27]octacosa-1(27),2,4(26),6(25),7,9(24),11(23),12,14(22),16(21),17,19-dodecaene
CID 10725156
2-hexyl-3,5,6-trimethylbenzene-1,4-diol
CID 54410665
4,5-dihexyl-3,6-dimethylpyridazine
CID 58250570
2,3-di(icosyl)bicyclo[2.2.0]hexa-1(4),2,5-triene
CID 175202039
1,3,5-tributyl-2,4,6-trimethylbenzene
CID 123628431
1,2,3,4,5,6-hexabutylbenzene
CID 12586860
2,3,6-tributyl-4-methyl-5-tetradecylbenzenesulfonic acid
CID 175131285
4,6-dibromo-2-methyl-5-nonylbenzene-1,3-diol
CID 71394054
2-methyl-3-octylbenzene-1,4-diol
CID 67742656
iodomethane;octadecane
CID 174964097
methanamine;octane
CID 174301406

Frequently Asked Questions

What is the IUPAC name of 1,2,4,5,6,7,9,10-octahexyl-3,8-dimethylpyrene?
The IUPAC name of 1,2,4,5,6,7,9,10-octahexyl-3,8-dimethylpyrene (CID 59510137) is 1,2,4,5,6,7,9,10-octahexyl-3,8-dimethylpyrene.
What is the SMILES notation for 1,2,4,5,6,7,9,10-octahexyl-3,8-dimethylpyrene?
The canonical SMILES for 1,2,4,5,6,7,9,10-octahexyl-3,8-dimethylpyrene is CCCCCCc1c(C)c2c(CCCCCC)c(CCCCCC)c3c(CCCCCC)c(CCCCCC)c(C)c4c(CCCCCC)c(CCCCCC)c(c1CCCCCC)c2c43.
What is the InChIKey of 1,2,4,5,6,7,9,10-octahexyl-3,8-dimethylpyrene?
The InChIKey is VXLBVSPDIIYPCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H110/c1-11-19-27-35-43-53-51(9)61-57(47-39-31-23-15-5)60(50-42-34-26-18-8)64-56(46-38-30-22-14-4)54(44-36-28-20-12-2)52(10)62-58(48-40-32-24-16-6)59(49-41-33-25-17-7)63(65(61)66(62)64)55(53)45-37-29-21-13-3/h11-50H2,1-10H3.
What are the key properties of 1,2,4,5,6,7,9,10-octahexyl-3,8-dimethylpyrene?
1,2,4,5,6,7,9,10-octahexyl-3,8-dimethylpyrene has a molecular weight of 903.61 g/mol, XLogP of 22.18, 40 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4,5,6,7,9,10-octahexyl-3,8-dimethylpyrene is sourced from PubChem (CID 59510137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).