1-ethynyl-4-(4-ethynylphenyl)benzene

C64H40 — CID 139087486

IUPAC1-ethynyl-4-(4-ethynylphenyl)benzene
SMILESC#Cc1ccc(-c2ccc(C#C)cc2)cc1.C#Cc1ccc(-c2ccc(C#C)cc2)cc1.C#Cc1ccc(-c2ccc(C#C)cc2)cc1.C#Cc1ccc(-c2ccc(C#C)cc2)cc1
InChIInChI=1S/4C16H10/c4*1-3-13-5-9-15(10-6-13)16-11-7-14(4-2)8-12-16/h4*1-2,5-12H
InChIKeyBHNVKOTYCPVXHC-UHFFFAOYSA-N
MW809.02 g/mol
LogP13.26
Rot. Bonds4

About 1-ethynyl-4-(4-ethynylphenyl)benzene

1-ethynyl-4-(4-ethynylphenyl)benzene (PubChem CID 139087486) has the molecular formula C64H40 and a molecular weight of 809.02 g/mol. Its IUPAC name is 1-ethynyl-4-(4-ethynylphenyl)benzene.

Molecular Properties

Compound Name1-ethynyl-4-(4-ethynylphenyl)benzene
PubChem CID139087486
Molecular FormulaC64H40
Molecular Weight809.02 g/mol
Exact Mass808.31
IUPAC Name1-ethynyl-4-(4-ethynylphenyl)benzene
SMILESC#Cc1ccc(-c2ccc(C#C)cc2)cc1.C#Cc1ccc(-c2ccc(C#C)cc2)cc1.C#Cc1ccc(-c2ccc(C#C)cc2)cc1.C#Cc1ccc(-c2ccc(C#C)cc2)cc1
InChIInChI=1S/4C16H10/c4*1-3-13-5-9-15(10-6-13)16-11-7-14(4-2)8-12-16/h4*1-2,5-12H
InChIKeyBHNVKOTYCPVXHC-UHFFFAOYSA-N
XLogP13.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.02
LogP ≤ 513.26
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

1-ethynyl-4-(4-ethynylphenyl)benzene
CID 101491544
CID 45277272
CID 45277272
4-(4-ethynylphenyl)-N,N-diphenylaniline
CID 88906587
1-ethynyl-4-(4-prop-2-enoxyphenyl)benzene
CID 160738690
N-[4-[4-(N-[4-[4-(4-ethynylphenyl)phenyl]phenyl]anilino)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline;N-[4-[4-(N-[4-[4-(4-ethynylphenyl)phenyl]phenyl]-4-phenylanilino)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 161124774
1-deuterio-2,5-bis(4-ethynylphenyl)pyrrole
CID 59617013
1,4-bis(ethynyl)benzene;bis(1-ethynyl-4-ethynylbenzene);bis(platinum(2+))
CID 177477100
2,2,4,4,6,6-hexakis[4-(4-ethynylphenyl)phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene
CID 102170393
1-ethynyl-4-methylbenzene;formaldehyde;methane
CID 143289915
(1,2-13C2)ethynylbenzene
CID 71309164
1-(2-deuterioethynyl)-4-phenylbenzene
CID 134873910
1-cyclopenta-1,3-dien-1-yl-4-ethynylbenzene
CID 101449090

Frequently Asked Questions

What is the IUPAC name of 1-ethynyl-4-(4-ethynylphenyl)benzene?
The IUPAC name of 1-ethynyl-4-(4-ethynylphenyl)benzene (CID 139087486) is 1-ethynyl-4-(4-ethynylphenyl)benzene.
What is the SMILES notation for 1-ethynyl-4-(4-ethynylphenyl)benzene?
The canonical SMILES for 1-ethynyl-4-(4-ethynylphenyl)benzene is C#Cc1ccc(-c2ccc(C#C)cc2)cc1.C#Cc1ccc(-c2ccc(C#C)cc2)cc1.C#Cc1ccc(-c2ccc(C#C)cc2)cc1.C#Cc1ccc(-c2ccc(C#C)cc2)cc1.
What is the InChIKey of 1-ethynyl-4-(4-ethynylphenyl)benzene?
The InChIKey is BHNVKOTYCPVXHC-UHFFFAOYSA-N. The full InChI is InChI=1S/4C16H10/c4*1-3-13-5-9-15(10-6-13)16-11-7-14(4-2)8-12-16/h4*1-2,5-12H.
What are the key properties of 1-ethynyl-4-(4-ethynylphenyl)benzene?
1-ethynyl-4-(4-ethynylphenyl)benzene has a molecular weight of 809.02 g/mol, XLogP of 13.26, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynyl-4-(4-ethynylphenyl)benzene is sourced from PubChem (CID 139087486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).