2-[2,2,3,3-tetramethyl-1-[2-(2,2,3,3-tetramethyl-1-phenylcyclopropyl)ethynyl]cyclopropyl]ethynylbenzene

C30H34 — CID 14085765

IUPAC2-[2,2,3,3-tetramethyl-1-[2-(2,2,3,3-tetramethyl-1-phenylcyclopropyl)ethynyl]cyclopropyl]ethynylbenzene
SMILESCC1(C)C(C)(C)C1(C#Cc1ccccc1)C#CC1(c2ccccc2)C(C)(C)C1(C)C
InChIInChI=1S/C30H34/c1-25(2)26(3,4)29(25,20-19-23-15-11-9-12-16-23)21-22-30(24-17-13-10-14-18-24)27(5,6)28(30,7)8/h9-18H,1-8H3
InChIKeyUDNFSKKSDXPXGQ-UHFFFAOYSA-N
MW394.60 g/mol
LogP7.10
Rot. Bonds1

About 2-[2,2,3,3-tetramethyl-1-[2-(2,2,3,3-tetramethyl-1-phenylcyclopropyl)ethynyl]cyclopropyl]ethynylbenzene

2-[2,2,3,3-tetramethyl-1-[2-(2,2,3,3-tetramethyl-1-phenylcyclopropyl)ethynyl]cyclopropyl]ethynylbenzene (PubChem CID 14085765) has the molecular formula C30H34 and a molecular weight of 394.60 g/mol. Its IUPAC name is 2-[2,2,3,3-tetramethyl-1-[2-(2,2,3,3-tetramethyl-1-phenylcyclopropyl)ethynyl]cyclopropyl]ethynylbenzene.

Molecular Properties

Compound Name2-[2,2,3,3-tetramethyl-1-[2-(2,2,3,3-tetramethyl-1-phenylcyclopropyl)ethynyl]cyclopropyl]ethynylbenzene
PubChem CID14085765
Molecular FormulaC30H34
Molecular Weight394.60 g/mol
Exact Mass394.27
IUPAC Name2-[2,2,3,3-tetramethyl-1-[2-(2,2,3,3-tetramethyl-1-phenylcyclopropyl)ethynyl]cyclopropyl]ethynylbenzene
SMILESCC1(C)C(C)(C)C1(C#Cc1ccccc1)C#CC1(c2ccccc2)C(C)(C)C1(C)C
InChIInChI=1S/C30H34/c1-25(2)26(3,4)29(25,20-19-23-15-11-9-12-16-23)21-22-30(24-17-13-10-14-18-24)27(5,6)28(30,7)8/h9-18H,1-8H3
InChIKeyUDNFSKKSDXPXGQ-UHFFFAOYSA-N
XLogP7.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.60
LogP ≤ 57.10
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

methylsulfanylmethane;2-phenylethynylbenzene
CID 166709013
2-(2,2-dichloro-1-methylcyclopropyl)ethynylbenzene
CID 14321527
2-((1,2-13C2)cyclohexatrienyl)ethynyl(1,2-13C2)cyclohexatriene
CID 150731469
2-phenyl-2-(2-phenylethynyl)-1,3-dithiolane
CID 10517045
2-phenylethynylbenzene;dihydrochloride
CID 174927104
2-phenylethynylbenzene;hydrofluoride
CID 158259923
prop-1-ynylbenzene
CID 142310164
2-(1-chlorocyclopropyl)ethynylbenzene
CID 15744343
2-phenyl-2-(2-phenylethynyl)-1-oxaspiro[2.4]heptane
CID 102309455
dimethyl(2-phenylethynyl)selanium tetrafluoroborate
CID 11770938
N,N-dimethyl-1-(2-phenylethynyl)cyclohexan-1-amine
CID 51370402
bromomethane;tetrakis(prop-1-ynylbenzene);bis(1,3,5,7-tetraphenyladamantane)
CID 159758538

Frequently Asked Questions

What is the IUPAC name of 2-[2,2,3,3-tetramethyl-1-[2-(2,2,3,3-tetramethyl-1-phenylcyclopropyl)ethynyl]cyclopropyl]ethynylbenzene?
The IUPAC name of 2-[2,2,3,3-tetramethyl-1-[2-(2,2,3,3-tetramethyl-1-phenylcyclopropyl)ethynyl]cyclopropyl]ethynylbenzene (CID 14085765) is 2-[2,2,3,3-tetramethyl-1-[2-(2,2,3,3-tetramethyl-1-phenylcyclopropyl)ethynyl]cyclopropyl]ethynylbenzene.
What is the SMILES notation for 2-[2,2,3,3-tetramethyl-1-[2-(2,2,3,3-tetramethyl-1-phenylcyclopropyl)ethynyl]cyclopropyl]ethynylbenzene?
The canonical SMILES for 2-[2,2,3,3-tetramethyl-1-[2-(2,2,3,3-tetramethyl-1-phenylcyclopropyl)ethynyl]cyclopropyl]ethynylbenzene is CC1(C)C(C)(C)C1(C#Cc1ccccc1)C#CC1(c2ccccc2)C(C)(C)C1(C)C.
What is the InChIKey of 2-[2,2,3,3-tetramethyl-1-[2-(2,2,3,3-tetramethyl-1-phenylcyclopropyl)ethynyl]cyclopropyl]ethynylbenzene?
The InChIKey is UDNFSKKSDXPXGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34/c1-25(2)26(3,4)29(25,20-19-23-15-11-9-12-16-23)21-22-30(24-17-13-10-14-18-24)27(5,6)28(30,7)8/h9-18H,1-8H3.
What are the key properties of 2-[2,2,3,3-tetramethyl-1-[2-(2,2,3,3-tetramethyl-1-phenylcyclopropyl)ethynyl]cyclopropyl]ethynylbenzene?
2-[2,2,3,3-tetramethyl-1-[2-(2,2,3,3-tetramethyl-1-phenylcyclopropyl)ethynyl]cyclopropyl]ethynylbenzene has a molecular weight of 394.60 g/mol, XLogP of 7.10, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2,3,3-tetramethyl-1-[2-(2,2,3,3-tetramethyl-1-phenylcyclopropyl)ethynyl]cyclopropyl]ethynylbenzene is sourced from PubChem (CID 14085765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).