1-pent-1-ynyl-3-phenylbenzene

C17H16 — CID 177471629

IUPAC1-pent-1-ynyl-3-phenylbenzene
SMILESCCCC#Cc1cccc(-c2ccccc2)c1
InChIInChI=1S/C17H16/c1-2-3-5-9-15-10-8-13-17(14-15)16-11-6-4-7-12-16/h4,6-8,10-14H,2-3H2,1H3
InChIKeyHLRISGBXRQKKLH-UHFFFAOYSA-N
MW220.31 g/mol
LogP4.51
Rot. Bonds2

About 1-pent-1-ynyl-3-phenylbenzene

1-pent-1-ynyl-3-phenylbenzene (PubChem CID 177471629) has the molecular formula C17H16 and a molecular weight of 220.31 g/mol. Its IUPAC name is 1-pent-1-ynyl-3-phenylbenzene.

Molecular Properties

Compound Name1-pent-1-ynyl-3-phenylbenzene
PubChem CID177471629
Molecular FormulaC17H16
Molecular Weight220.31 g/mol
Exact Mass220.13
IUPAC Name1-pent-1-ynyl-3-phenylbenzene
SMILESCCCC#Cc1cccc(-c2ccccc2)c1
InChIInChI=1S/C17H16/c1-2-3-5-9-15-10-8-13-17(14-15)16-11-6-4-7-12-16/h4,6-8,10-14H,2-3H2,1H3
InChIKeyHLRISGBXRQKKLH-UHFFFAOYSA-N
XLogP4.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 54.51
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-methyl-3-(3-pent-1-ynylphenyl)benzene
CID 123340302
3-(3-phenylphenyl)prop-2-yne-1-thiol
CID 169487323
(3-pent-1-ynylphenyl)methanol
CID 11159609
1-phenyl-3-[2-(4-phenylphenyl)ethynyl]benzene
CID 59475328
1-butyl-3-pent-1-ynylbenzene
CID 145057791
3-pent-1-ynylbenzenesulfonamide
CID 166976243
tridec-1-ynylbenzene
CID 19991064
2-(2-phenylethynyl)azulene
CID 139039957
ethane;non-1-ynylbenzene
CID 143616673
1-chloro-4-(4-pent-1-ynylphenyl)benzene
CID 19386294
1-(4-bromobut-1-ynyl)-3-(2-phenylethynyl)benzene
CID 170457243
3-hex-1-ynylbenzonitrile
CID 86099197

Frequently Asked Questions

What is the IUPAC name of 1-pent-1-ynyl-3-phenylbenzene?
The IUPAC name of 1-pent-1-ynyl-3-phenylbenzene (CID 177471629) is 1-pent-1-ynyl-3-phenylbenzene.
What is the SMILES notation for 1-pent-1-ynyl-3-phenylbenzene?
The canonical SMILES for 1-pent-1-ynyl-3-phenylbenzene is CCCC#Cc1cccc(-c2ccccc2)c1.
What is the InChIKey of 1-pent-1-ynyl-3-phenylbenzene?
The InChIKey is HLRISGBXRQKKLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16/c1-2-3-5-9-15-10-8-13-17(14-15)16-11-6-4-7-12-16/h4,6-8,10-14H,2-3H2,1H3.
What are the key properties of 1-pent-1-ynyl-3-phenylbenzene?
1-pent-1-ynyl-3-phenylbenzene has a molecular weight of 220.31 g/mol, XLogP of 4.51, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pent-1-ynyl-3-phenylbenzene is sourced from PubChem (CID 177471629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).