[4-[2-(4-ethynylphenyl)ethynyl]phenyl]-triphenylboranuide

C34H24B- — CID 122370286

IUPAC[4-[2-(4-ethynylphenyl)ethynyl]phenyl]-triphenylboranuide
SMILESC#Cc1ccc(C#Cc2ccc([B-](c3ccccc3)(c3ccccc3)c3ccccc3)cc2)cc1
InChIInChI=1S/C34H24B/c1-2-28-18-20-29(21-19-28)22-23-30-24-26-34(27-25-30)35(31-12-6-3-7-13-31,32-14-8-4-9-15-32)33-16-10-5-11-17-33/h1,3-21,24-27H/q-1
InChIKeyPCDLMSCDSFPNGN-UHFFFAOYSA-N
MW443.38 g/mol
LogP4.45
Rot. Bonds4

About [4-[2-(4-ethynylphenyl)ethynyl]phenyl]-triphenylboranuide

[4-[2-(4-ethynylphenyl)ethynyl]phenyl]-triphenylboranuide (PubChem CID 122370286) has the molecular formula C34H24B- and a molecular weight of 443.38 g/mol. Its IUPAC name is [4-[2-(4-ethynylphenyl)ethynyl]phenyl]-triphenylboranuide.

Molecular Properties

Compound Name[4-[2-(4-ethynylphenyl)ethynyl]phenyl]-triphenylboranuide
PubChem CID122370286
Molecular FormulaC34H24B-
Molecular Weight443.38 g/mol
Exact Mass443.20
IUPAC Name[4-[2-(4-ethynylphenyl)ethynyl]phenyl]-triphenylboranuide
SMILESC#Cc1ccc(C#Cc2ccc([B-](c3ccccc3)(c3ccccc3)c3ccccc3)cc2)cc1
InChIInChI=1S/C34H24B/c1-2-28-18-20-29(21-19-28)22-23-30-24-26-34(27-25-30)35(31-12-6-3-7-13-31,32-14-8-4-9-15-32)33-16-10-5-11-17-33/h1,3-21,24-27H/q-1
InChIKeyPCDLMSCDSFPNGN-UHFFFAOYSA-N
XLogP4.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.38
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(1,2-13C2)ethynylbenzene
CID 71309164
CID 174934257
CID 174934257
cobalt;ethynylbenzene
CID 174831642
ethynylbenzene fluoride
CID 139243604
ethynylbenzene;stibane
CID 175292724
ethynylbenzene;molecular nitrogen
CID 174932310
4-ethynyl-2-phenyl-1-(2-phenylethynyl)benzene
CID 173472168
1-bromo-4-[2-(4-ethynylphenyl)ethynyl]benzene
CID 59747509
calcium;tetraphenylboranuide;iodide
CID 23136649
2-((1,2-13C2)cyclohexatrienyl)ethynyl(1,2-13C2)cyclohexatriene
CID 150731469
1-bromo-4-iodobenzene;1-bromo-4-(2-phenylethynyl)benzene;carbanide;ethynylbenzene
CID 159508777
hydroxyazanium;tetraphenylboranuide
CID 171792531

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-ethynylphenyl)ethynyl]phenyl]-triphenylboranuide?
The IUPAC name of [4-[2-(4-ethynylphenyl)ethynyl]phenyl]-triphenylboranuide (CID 122370286) is [4-[2-(4-ethynylphenyl)ethynyl]phenyl]-triphenylboranuide.
What is the SMILES notation for [4-[2-(4-ethynylphenyl)ethynyl]phenyl]-triphenylboranuide?
The canonical SMILES for [4-[2-(4-ethynylphenyl)ethynyl]phenyl]-triphenylboranuide is C#Cc1ccc(C#Cc2ccc([B-](c3ccccc3)(c3ccccc3)c3ccccc3)cc2)cc1.
What is the InChIKey of [4-[2-(4-ethynylphenyl)ethynyl]phenyl]-triphenylboranuide?
The InChIKey is PCDLMSCDSFPNGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24B/c1-2-28-18-20-29(21-19-28)22-23-30-24-26-34(27-25-30)35(31-12-6-3-7-13-31,32-14-8-4-9-15-32)33-16-10-5-11-17-33/h1,3-21,24-27H/q-1.
What are the key properties of [4-[2-(4-ethynylphenyl)ethynyl]phenyl]-triphenylboranuide?
[4-[2-(4-ethynylphenyl)ethynyl]phenyl]-triphenylboranuide has a molecular weight of 443.38 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-ethynylphenyl)ethynyl]phenyl]-triphenylboranuide is sourced from PubChem (CID 122370286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).