[4-benzylidene-2,3-bis(2-phenylethynyl)cyclobut-2-en-1-ylidene]methylbenzene

C34H22 — CID 135017788

IUPAC[4-benzylidene-2,3-bis(2-phenylethynyl)cyclobut-2-en-1-ylidene]methylbenzene
SMILESC(#Cc1ccccc1)C1=C(C#Cc2ccccc2)C(=Cc2ccccc2)C1=Cc1ccccc1
InChIInChI=1S/C34H22/c1-5-13-27(14-6-1)21-23-31-32(24-22-28-15-7-2-8-16-28)34(26-30-19-11-4-12-20-30)33(31)25-29-17-9-3-10-18-29/h1-20,25-26H
InChIKeyROKWJEYTROHALH-UHFFFAOYSA-N
MW430.55 g/mol
LogP7.57
Rot. Bonds2

About [4-benzylidene-2,3-bis(2-phenylethynyl)cyclobut-2-en-1-ylidene]methylbenzene

[4-benzylidene-2,3-bis(2-phenylethynyl)cyclobut-2-en-1-ylidene]methylbenzene (PubChem CID 135017788) has the molecular formula C34H22 and a molecular weight of 430.55 g/mol. Its IUPAC name is [4-benzylidene-2,3-bis(2-phenylethynyl)cyclobut-2-en-1-ylidene]methylbenzene.

Molecular Properties

Compound Name[4-benzylidene-2,3-bis(2-phenylethynyl)cyclobut-2-en-1-ylidene]methylbenzene
PubChem CID135017788
Molecular FormulaC34H22
Molecular Weight430.55 g/mol
Exact Mass430.17
IUPAC Name[4-benzylidene-2,3-bis(2-phenylethynyl)cyclobut-2-en-1-ylidene]methylbenzene
SMILESC(#Cc1ccccc1)C1=C(C#Cc2ccccc2)C(=Cc2ccccc2)C1=Cc1ccccc1
InChIInChI=1S/C34H22/c1-5-13-27(14-6-1)21-23-31-32(24-22-28-15-7-2-8-16-28)34(26-30-19-11-4-12-20-30)33(31)25-29-17-9-3-10-18-29/h1-20,25-26H
InChIKeyROKWJEYTROHALH-UHFFFAOYSA-N
XLogP7.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.55
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-((1,2-13C2)cyclohexatrienyl)ethynyl(1,2-13C2)cyclohexatriene
CID 150731469
2-phenylethynylbenzene;dihydrochloride
CID 174927104
2-phenylethynylbenzene;hydrofluoride
CID 158259923
1-(2-phenylethynyl)-4-[(Z)-2-[4-(2-phenylethynyl)phenyl]ethenyl]benzene
CID 5379616
methylsulfanylmethane;2-phenylethynylbenzene
CID 166709013
2-phenylethynylbenzene;sulfur dioxide
CID 175266779
oxophosphanium;2-phenylethynylbenzene
CID 161111354
N-[[3-(2-phenylethynyl)phenyl]methylidene]hydroxylamine
CID 72747163
[(Z)-[(4Z)-4-benzylidene-2,3-dibromocyclobut-2-en-1-ylidene]methyl]benzene
CID 53381218
1,4-bis[4-(2-phenylethynyl)phenyl]benzene
CID 3111099
2-methylbut-2-ene;2-phenylethynylbenzene
CID 143689109
carbanide;dioxorhenium;2-phenylethynylbenzene
CID 134981110

Frequently Asked Questions

What is the IUPAC name of [4-benzylidene-2,3-bis(2-phenylethynyl)cyclobut-2-en-1-ylidene]methylbenzene?
The IUPAC name of [4-benzylidene-2,3-bis(2-phenylethynyl)cyclobut-2-en-1-ylidene]methylbenzene (CID 135017788) is [4-benzylidene-2,3-bis(2-phenylethynyl)cyclobut-2-en-1-ylidene]methylbenzene.
What is the SMILES notation for [4-benzylidene-2,3-bis(2-phenylethynyl)cyclobut-2-en-1-ylidene]methylbenzene?
The canonical SMILES for [4-benzylidene-2,3-bis(2-phenylethynyl)cyclobut-2-en-1-ylidene]methylbenzene is C(#Cc1ccccc1)C1=C(C#Cc2ccccc2)C(=Cc2ccccc2)C1=Cc1ccccc1.
What is the InChIKey of [4-benzylidene-2,3-bis(2-phenylethynyl)cyclobut-2-en-1-ylidene]methylbenzene?
The InChIKey is ROKWJEYTROHALH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H22/c1-5-13-27(14-6-1)21-23-31-32(24-22-28-15-7-2-8-16-28)34(26-30-19-11-4-12-20-30)33(31)25-29-17-9-3-10-18-29/h1-20,25-26H.
What are the key properties of [4-benzylidene-2,3-bis(2-phenylethynyl)cyclobut-2-en-1-ylidene]methylbenzene?
[4-benzylidene-2,3-bis(2-phenylethynyl)cyclobut-2-en-1-ylidene]methylbenzene has a molecular weight of 430.55 g/mol, XLogP of 7.57, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [4-benzylidene-2,3-bis(2-phenylethynyl)cyclobut-2-en-1-ylidene]methylbenzene is sourced from PubChem (CID 135017788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).