tetradeca-6,9,12-triynylbenzene

C20H22 — CID 54262000

IUPACtetradeca-6,9,12-triynylbenzene
SMILESCC#CCC#CCC#CCCCCCc1ccccc1
InChIInChI=1S/C20H22/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-20-18-15-13-16-19-20/h13,15-16,18-19H,4,7,10-12,14,17H2,1H3
InChIKeyPTRJEACLAHRSBO-UHFFFAOYSA-N
MW262.40 g/mol
LogP4.60
Rot. Bonds5

About tetradeca-6,9,12-triynylbenzene

tetradeca-6,9,12-triynylbenzene (PubChem CID 54262000) has the molecular formula C20H22 and a molecular weight of 262.40 g/mol. Its IUPAC name is tetradeca-6,9,12-triynylbenzene.

Molecular Properties

Compound Nametetradeca-6,9,12-triynylbenzene
PubChem CID54262000
Molecular FormulaC20H22
Molecular Weight262.40 g/mol
Exact Mass262.17
IUPAC Nametetradeca-6,9,12-triynylbenzene
SMILESCC#CCC#CCC#CCCCCCc1ccccc1
InChIInChI=1S/C20H22/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-20-18-15-13-16-19-20/h13,15-16,18-19H,4,7,10-12,14,17H2,1H3
InChIKeyPTRJEACLAHRSBO-UHFFFAOYSA-N
XLogP4.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.40
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

heptacosa-13,15-diynylbenzene
CID 175048871
dec-3-ynylbenzene
CID 13130420
but-2-yne;ethane;hexylbenzene
CID 143283302
4-phenylbutylbenzene
CID 141301927
N-(3-phenylpropyl)pent-3-yn-1-amine
CID 104806351
8-iodooct-4-ynylbenzene
CID 139920502
icosa-15,18-diyn-1-ol
CID 160765539
methane;4-phenylbutylbenzene
CID 173386802
hafnium;4-phenylbutylbenzene
CID 175889972
octylbenzene
CID 16607
octacosylbenzene
CID 14228596
pentadecane;pentadecylbenzene
CID 174970881

Frequently Asked Questions

What is the IUPAC name of tetradeca-6,9,12-triynylbenzene?
The IUPAC name of tetradeca-6,9,12-triynylbenzene (CID 54262000) is tetradeca-6,9,12-triynylbenzene.
What is the SMILES notation for tetradeca-6,9,12-triynylbenzene?
The canonical SMILES for tetradeca-6,9,12-triynylbenzene is CC#CCC#CCC#CCCCCCc1ccccc1.
What is the InChIKey of tetradeca-6,9,12-triynylbenzene?
The InChIKey is PTRJEACLAHRSBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-20-18-15-13-16-19-20/h13,15-16,18-19H,4,7,10-12,14,17H2,1H3.
What are the key properties of tetradeca-6,9,12-triynylbenzene?
tetradeca-6,9,12-triynylbenzene has a molecular weight of 262.40 g/mol, XLogP of 4.60, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tetradeca-6,9,12-triynylbenzene is sourced from PubChem (CID 54262000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).