1-[1,1-bis(3,5-ditert-butylphenyl)heptadeca-2,4,6,8,10,12,14,16-octaynyl]-3,5-ditert-butylbenzene

C59H64 — CID 46856501

IUPAC1-[1,1-bis(3,5-ditert-butylphenyl)heptadeca-2,4,6,8,10,12,14,16-octaynyl]-3,5-ditert-butylbenzene
SMILESC#CC#CC#CC#CC#CC#CC#CC#CC(c1cc(C(C)(C)C)cc(C(C)(C)C)c1)(c1cc(C(C)(C)C)cc(C(C)(C)C)c1)c1cc(C(C)(C)C)cc(C(C)(C)C)c1
InChIInChI=1S/C59H64/c1-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-59(50-38-44(53(2,3)4)35-45(39-50)54(5,6)7,51-40-46(55(8,9)10)36-47(41-51)56(11,12)13)52-42-48(57(14,15)16)37-49(43-52)58(17,18)19/h1,35-43H,2-19H3
InChIKeyHRKUJSSMAOKYFD-UHFFFAOYSA-N
MW773.16 g/mol
LogP12.46
Rot. Bonds3

About 1-[1,1-bis(3,5-ditert-butylphenyl)heptadeca-2,4,6,8,10,12,14,16-octaynyl]-3,5-ditert-butylbenzene

1-[1,1-bis(3,5-ditert-butylphenyl)heptadeca-2,4,6,8,10,12,14,16-octaynyl]-3,5-ditert-butylbenzene (PubChem CID 46856501) has the molecular formula C59H64 and a molecular weight of 773.16 g/mol. Its IUPAC name is 1-[1,1-bis(3,5-ditert-butylphenyl)heptadeca-2,4,6,8,10,12,14,16-octaynyl]-3,5-ditert-butylbenzene.

Molecular Properties

Compound Name1-[1,1-bis(3,5-ditert-butylphenyl)heptadeca-2,4,6,8,10,12,14,16-octaynyl]-3,5-ditert-butylbenzene
PubChem CID46856501
Molecular FormulaC59H64
Molecular Weight773.16 g/mol
Exact Mass772.50
IUPAC Name1-[1,1-bis(3,5-ditert-butylphenyl)heptadeca-2,4,6,8,10,12,14,16-octaynyl]-3,5-ditert-butylbenzene
SMILESC#CC#CC#CC#CC#CC#CC#CC#CC(c1cc(C(C)(C)C)cc(C(C)(C)C)c1)(c1cc(C(C)(C)C)cc(C(C)(C)C)c1)c1cc(C(C)(C)C)cc(C(C)(C)C)c1
InChIInChI=1S/C59H64/c1-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-59(50-38-44(53(2,3)4)35-45(39-50)54(5,6)7,51-40-46(55(8,9)10)36-47(41-51)56(11,12)13)52-42-48(57(14,15)16)37-49(43-52)58(17,18)19/h1,35-43H,2-19H3
InChIKeyHRKUJSSMAOKYFD-UHFFFAOYSA-N
XLogP12.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.16
LogP ≤ 512.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-[1,1-bis(3,5-ditert-butylphenyl)heptadeca-2,4,6,8,10,12,14,16-octaynyl]-3,5-ditert-butylbenzene with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[1,1-bis(3,5-ditert-butylphenyl)heptadeca-2,4,6,8,10,12,14,16-octaynyl]-3,5-ditert-butylbenzene?
The IUPAC name of 1-[1,1-bis(3,5-ditert-butylphenyl)heptadeca-2,4,6,8,10,12,14,16-octaynyl]-3,5-ditert-butylbenzene (CID 46856501) is 1-[1,1-bis(3,5-ditert-butylphenyl)heptadeca-2,4,6,8,10,12,14,16-octaynyl]-3,5-ditert-butylbenzene.
What is the SMILES notation for 1-[1,1-bis(3,5-ditert-butylphenyl)heptadeca-2,4,6,8,10,12,14,16-octaynyl]-3,5-ditert-butylbenzene?
The canonical SMILES for 1-[1,1-bis(3,5-ditert-butylphenyl)heptadeca-2,4,6,8,10,12,14,16-octaynyl]-3,5-ditert-butylbenzene is C#CC#CC#CC#CC#CC#CC#CC#CC(c1cc(C(C)(C)C)cc(C(C)(C)C)c1)(c1cc(C(C)(C)C)cc(C(C)(C)C)c1)c1cc(C(C)(C)C)cc(C(C)(C)C)c1.
What is the InChIKey of 1-[1,1-bis(3,5-ditert-butylphenyl)heptadeca-2,4,6,8,10,12,14,16-octaynyl]-3,5-ditert-butylbenzene?
The InChIKey is HRKUJSSMAOKYFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H64/c1-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-59(50-38-44(53(2,3)4)35-45(39-50)54(5,6)7,51-40-46(55(8,9)10)36-47(41-51)56(11,12)13)52-42-48(57(14,15)16)37-49(43-52)58(17,18)19/h1,35-43H,2-19H3.
What are the key properties of 1-[1,1-bis(3,5-ditert-butylphenyl)heptadeca-2,4,6,8,10,12,14,16-octaynyl]-3,5-ditert-butylbenzene?
1-[1,1-bis(3,5-ditert-butylphenyl)heptadeca-2,4,6,8,10,12,14,16-octaynyl]-3,5-ditert-butylbenzene has a molecular weight of 773.16 g/mol, XLogP of 12.46, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,1-bis(3,5-ditert-butylphenyl)heptadeca-2,4,6,8,10,12,14,16-octaynyl]-3,5-ditert-butylbenzene is sourced from PubChem (CID 46856501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).