hepta-2,4,6-triynylbenzene

C13H8 — CID 53432367

IUPAChepta-2,4,6-triynylbenzene
SMILESC#CC#CC#CCc1ccccc1
InChIInChI=1S/C13H8/c1-2-3-4-5-7-10-13-11-8-6-9-12-13/h1,6,8-9,11-12H,10H2
InChIKeyLSNUJMZKAUGWEV-UHFFFAOYSA-N
MW164.21 g/mol
LogP1.87
Rot. Bonds1

About hepta-2,4,6-triynylbenzene

hepta-2,4,6-triynylbenzene (PubChem CID 53432367) has the molecular formula C13H8 and a molecular weight of 164.21 g/mol. Its IUPAC name is hepta-2,4,6-triynylbenzene.

Molecular Properties

Compound Namehepta-2,4,6-triynylbenzene
PubChem CID53432367
Molecular FormulaC13H8
Molecular Weight164.21 g/mol
Exact Mass164.06
IUPAC Namehepta-2,4,6-triynylbenzene
SMILESC#CC#CC#CCc1ccccc1
InChIInChI=1S/C13H8/c1-2-3-4-5-7-10-13-11-8-6-9-12-13/h1,6,8-9,11-12H,10H2
InChIKeyLSNUJMZKAUGWEV-UHFFFAOYSA-N
XLogP1.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.21
LogP ≤ 51.87
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

3-(3-phenylprop-1-ynylsulfanyl)prop-2-ynylbenzene
CID 54414267
1-ethynyl-2-(3-phenylprop-1-ynyl)benzene
CID 132546495
1,2-dichloro-3-(3-phenylprop-1-ynyl)benzene
CID 68707622
N-methyl-3-phenylprop-1-yn-1-amine
CID 163624738
4-phenylbut-2-ynoic acid
CID 22023702
3-cyclopropylprop-2-ynylbenzene
CID 121008116
2-phenylethylidynerhenium
CID 15769334
CID 177494540
CID 177494540
nonacontahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109,111,113,115,117,119,121,123,125,127,129,131,133,135,137,139,141,143,145,147,149,151,153,155,157,159,161,163,165,167,169,171,173,175,177,179,181,183,185,187,189-pentanonacontayne
CID 123701595
hexatetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45-tricosayne
CID 23590172
bis(3-phenylprop-1-ynyl) carbonate
CID 89437290
3-(3-phenylprop-1-ynyl)thiophene
CID 135010577

Frequently Asked Questions

What is the IUPAC name of hepta-2,4,6-triynylbenzene?
The IUPAC name of hepta-2,4,6-triynylbenzene (CID 53432367) is hepta-2,4,6-triynylbenzene.
What is the SMILES notation for hepta-2,4,6-triynylbenzene?
The canonical SMILES for hepta-2,4,6-triynylbenzene is C#CC#CC#CCc1ccccc1.
What is the InChIKey of hepta-2,4,6-triynylbenzene?
The InChIKey is LSNUJMZKAUGWEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8/c1-2-3-4-5-7-10-13-11-8-6-9-12-13/h1,6,8-9,11-12H,10H2.
What are the key properties of hepta-2,4,6-triynylbenzene?
hepta-2,4,6-triynylbenzene has a molecular weight of 164.21 g/mol, XLogP of 1.87, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for hepta-2,4,6-triynylbenzene is sourced from PubChem (CID 53432367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).