1-ethynyl-2-[2-[2-[2-[2-[2-(2-ethynylphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]benzene

C34H16-2 — CID 102413984

IUPAC1-ethynyl-2-[2-[2-[2-[2-[2-(2-ethynylphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]benzene
SMILES[C-]#Cc1ccccc1C#Cc1ccccc1C#Cc1ccccc1C#Cc1ccccc1C#[C-]
InChIInChI=1S/C34H16/c1-3-27-13-5-7-15-29(27)21-23-31-17-9-11-19-33(31)25-26-34-20-12-10-18-32(34)24-22-30-16-8-6-14-28(30)4-2/h5-20H/q-2
InChIKeyKASXKXMXHRTAMN-UHFFFAOYSA-N
MW424.50 g/mol
LogP5.76
Rot. Bonds

About 1-ethynyl-2-[2-[2-[2-[2-[2-(2-ethynylphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]benzene

1-ethynyl-2-[2-[2-[2-[2-[2-(2-ethynylphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]benzene (PubChem CID 102413984) has the molecular formula C34H16-2 and a molecular weight of 424.50 g/mol. Its IUPAC name is 1-ethynyl-2-[2-[2-[2-[2-[2-(2-ethynylphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]benzene.

Molecular Properties

Compound Name1-ethynyl-2-[2-[2-[2-[2-[2-(2-ethynylphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]benzene
PubChem CID102413984
Molecular FormulaC34H16-2
Molecular Weight424.50 g/mol
Exact Mass424.13
IUPAC Name1-ethynyl-2-[2-[2-[2-[2-[2-(2-ethynylphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]benzene
SMILES[C-]#Cc1ccccc1C#Cc1ccccc1C#Cc1ccccc1C#Cc1ccccc1C#[C-]
InChIInChI=1S/C34H16/c1-3-27-13-5-7-15-29(27)21-23-31-17-9-11-19-33(31)25-26-34-20-12-10-18-32(34)24-22-30-16-8-6-14-28(30)4-2/h5-20H/q-2
InChIKeyKASXKXMXHRTAMN-UHFFFAOYSA-N
XLogP5.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.50
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethynyl-2-[2-[2-[2-[2-[2-(2-ethynylphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]benzene?
The IUPAC name of 1-ethynyl-2-[2-[2-[2-[2-[2-(2-ethynylphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]benzene (CID 102413984) is 1-ethynyl-2-[2-[2-[2-[2-[2-(2-ethynylphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]benzene.
What is the SMILES notation for 1-ethynyl-2-[2-[2-[2-[2-[2-(2-ethynylphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]benzene?
The canonical SMILES for 1-ethynyl-2-[2-[2-[2-[2-[2-(2-ethynylphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]benzene is [C-]#Cc1ccccc1C#Cc1ccccc1C#Cc1ccccc1C#Cc1ccccc1C#[C-].
What is the InChIKey of 1-ethynyl-2-[2-[2-[2-[2-[2-(2-ethynylphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]benzene?
The InChIKey is KASXKXMXHRTAMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H16/c1-3-27-13-5-7-15-29(27)21-23-31-17-9-11-19-33(31)25-26-34-20-12-10-18-32(34)24-22-30-16-8-6-14-28(30)4-2/h5-20H/q-2.
What are the key properties of 1-ethynyl-2-[2-[2-[2-[2-[2-(2-ethynylphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]benzene?
1-ethynyl-2-[2-[2-[2-[2-[2-(2-ethynylphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]benzene has a molecular weight of 424.50 g/mol, XLogP of 5.76, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynyl-2-[2-[2-[2-[2-[2-(2-ethynylphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]benzene is sourced from PubChem (CID 102413984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).