1,3-ditert-butyl-5-[2-[3-[2-(3,5-ditert-butylphenyl)ethenyl]-5-ethynylphenyl]ethenyl]benzene

C40H50 — CID 86592750

IUPAC1,3-ditert-butyl-5-[2-[3-[2-(3,5-ditert-butylphenyl)ethenyl]-5-ethynylphenyl]ethenyl]benzene
SMILESC#Cc1cc(C=Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc(C=Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2)c1
InChIInChI=1S/C40H50/c1-14-28-19-29(15-17-31-22-33(37(2,3)4)26-34(23-31)38(5,6)7)21-30(20-28)16-18-32-24-35(39(8,9)10)27-36(25-32)40(11,12)13/h1,15-27H,2-13H3
InChIKeyVUIIPZMAPLLLAG-UHFFFAOYSA-N
MW530.84 g/mol
LogP11.20
Rot. Bonds4

About 1,3-ditert-butyl-5-[2-[3-[2-(3,5-ditert-butylphenyl)ethenyl]-5-ethynylphenyl]ethenyl]benzene

1,3-ditert-butyl-5-[2-[3-[2-(3,5-ditert-butylphenyl)ethenyl]-5-ethynylphenyl]ethenyl]benzene (PubChem CID 86592750) has the molecular formula C40H50 and a molecular weight of 530.84 g/mol. Its IUPAC name is 1,3-ditert-butyl-5-[2-[3-[2-(3,5-ditert-butylphenyl)ethenyl]-5-ethynylphenyl]ethenyl]benzene.

Molecular Properties

Compound Name1,3-ditert-butyl-5-[2-[3-[2-(3,5-ditert-butylphenyl)ethenyl]-5-ethynylphenyl]ethenyl]benzene
PubChem CID86592750
Molecular FormulaC40H50
Molecular Weight530.84 g/mol
Exact Mass530.39
IUPAC Name1,3-ditert-butyl-5-[2-[3-[2-(3,5-ditert-butylphenyl)ethenyl]-5-ethynylphenyl]ethenyl]benzene
SMILESC#Cc1cc(C=Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc(C=Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2)c1
InChIInChI=1S/C40H50/c1-14-28-19-29(15-17-31-22-33(37(2,3)4)26-34(23-31)38(5,6)7)21-30(20-28)16-18-32-24-35(39(8,9)10)27-36(25-32)40(11,12)13/h1,15-27H,2-13H3
InChIKeyVUIIPZMAPLLLAG-UHFFFAOYSA-N
XLogP11.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.84
LogP ≤ 511.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-ditert-butyl-5-[2-[3-[2-(3,5-ditert-butylphenyl)ethenyl]-5-ethynylphenyl]ethenyl]benzene?
The IUPAC name of 1,3-ditert-butyl-5-[2-[3-[2-(3,5-ditert-butylphenyl)ethenyl]-5-ethynylphenyl]ethenyl]benzene (CID 86592750) is 1,3-ditert-butyl-5-[2-[3-[2-(3,5-ditert-butylphenyl)ethenyl]-5-ethynylphenyl]ethenyl]benzene.
What is the SMILES notation for 1,3-ditert-butyl-5-[2-[3-[2-(3,5-ditert-butylphenyl)ethenyl]-5-ethynylphenyl]ethenyl]benzene?
The canonical SMILES for 1,3-ditert-butyl-5-[2-[3-[2-(3,5-ditert-butylphenyl)ethenyl]-5-ethynylphenyl]ethenyl]benzene is C#Cc1cc(C=Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc(C=Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2)c1.
What is the InChIKey of 1,3-ditert-butyl-5-[2-[3-[2-(3,5-ditert-butylphenyl)ethenyl]-5-ethynylphenyl]ethenyl]benzene?
The InChIKey is VUIIPZMAPLLLAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H50/c1-14-28-19-29(15-17-31-22-33(37(2,3)4)26-34(23-31)38(5,6)7)21-30(20-28)16-18-32-24-35(39(8,9)10)27-36(25-32)40(11,12)13/h1,15-27H,2-13H3.
What are the key properties of 1,3-ditert-butyl-5-[2-[3-[2-(3,5-ditert-butylphenyl)ethenyl]-5-ethynylphenyl]ethenyl]benzene?
1,3-ditert-butyl-5-[2-[3-[2-(3,5-ditert-butylphenyl)ethenyl]-5-ethynylphenyl]ethenyl]benzene has a molecular weight of 530.84 g/mol, XLogP of 11.20, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-ditert-butyl-5-[2-[3-[2-(3,5-ditert-butylphenyl)ethenyl]-5-ethynylphenyl]ethenyl]benzene is sourced from PubChem (CID 86592750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).