bicyclo[2.2.0]hexa-1,3,5-triene;1,3,5,7-tetrakis(2-ethynylphenyl)adamantane

C48H36 — CID 22256998

IUPACbicyclo[2.2.0]hexa-1,3,5-triene;1,3,5,7-tetrakis(2-ethynylphenyl)adamantane
SMILESC#Cc1ccccc1C12CC3(c4ccccc4C#C)CC(c4ccccc4C#C)(C1)CC(c1ccccc1C#C)(C2)C3.c1cc2ccc1-2
InChIInChI=1S/C42H32.C6H4/c1-5-31-17-9-13-21-35(31)39-25-40(36-22-14-10-18-32(36)6-2)28-41(26-39,37-23-15-11-19-33(37)7-3)30-42(27-39,29-40)38-24-16-12-20-34(38)8-4;1-2-6-4-3-5(1)6/h1-4,9-24H,25-30H2;1-4H
InChIKeySDTGJFKRTFTYLN-UHFFFAOYSA-N
MW612.82 g/mol
LogP9.71
Rot. Bonds4

About bicyclo[2.2.0]hexa-1,3,5-triene;1,3,5,7-tetrakis(2-ethynylphenyl)adamantane

bicyclo[2.2.0]hexa-1,3,5-triene;1,3,5,7-tetrakis(2-ethynylphenyl)adamantane (PubChem CID 22256998) has the molecular formula C48H36 and a molecular weight of 612.82 g/mol. Its IUPAC name is bicyclo[2.2.0]hexa-1,3,5-triene;1,3,5,7-tetrakis(2-ethynylphenyl)adamantane.

Molecular Properties

Compound Namebicyclo[2.2.0]hexa-1,3,5-triene;1,3,5,7-tetrakis(2-ethynylphenyl)adamantane
PubChem CID22256998
Molecular FormulaC48H36
Molecular Weight612.82 g/mol
Exact Mass612.28
IUPAC Namebicyclo[2.2.0]hexa-1,3,5-triene;1,3,5,7-tetrakis(2-ethynylphenyl)adamantane
SMILESC#Cc1ccccc1C12CC3(c4ccccc4C#C)CC(c4ccccc4C#C)(C1)CC(c1ccccc1C#C)(C2)C3.c1cc2ccc1-2
InChIInChI=1S/C42H32.C6H4/c1-5-31-17-9-13-21-35(31)39-25-40(36-22-14-10-18-32(36)6-2)28-41(26-39,37-23-15-11-19-33(37)7-3)30-42(27-39,29-40)38-24-16-12-20-34(38)8-4;1-2-6-4-3-5(1)6/h1-4,9-24H,25-30H2;1-4H
InChIKeySDTGJFKRTFTYLN-UHFFFAOYSA-N
XLogP9.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.82
LogP ≤ 59.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze bicyclo[2.2.0]hexa-1,3,5-triene;1,3,5,7-tetrakis(2-ethynylphenyl)adamantane with MolForge

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Related Compounds

1,3,5,7-tetrakis(2-ethynylphenyl)adamantane
CID 22256999
1-(1-ethylcyclopropyl)-2-ethynylbenzene
CID 176962922
bicyclo[2.2.0]hexa-1,3,5-triene;2-ethynylphenol
CID 22327927
bicyclo[2.2.0]hexa-1,3,5-triene;2-ethynylaniline
CID 21083105
2-(2-ethynylphenyl)-9,9-dimethylfluorene
CID 153288294
2-ethynyl-1,4-diphenylbenzene
CID 173113752
2-ethynylbenzonitrile
CID 11116074
CID 173159878
CID 173159878
bicyclo[2.2.0]hexa-1,3,5-triene;1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-(2-ethynylphenyl)-3-methylpyrrolidin-2-one
CID 87967823
2-[1-(2-ethynylphenyl)cyclopropyl]-5-methyl-4-[4-(trifluoromethyl)phenyl]-1,3-thiazole
CID 10221570
1-(6,7-diethynylnaphthalen-1-yl)-3-[3-(6,7-diethynylnaphthalen-1-yl)-5,7-dimethyl-1-adamantyl]-5,7-dimethyladamantane
CID 91008385
2-ethynyl-N,N-bis(2-ethynylphenyl)aniline
CID 87190952

Frequently Asked Questions

What is the IUPAC name of bicyclo[2.2.0]hexa-1,3,5-triene;1,3,5,7-tetrakis(2-ethynylphenyl)adamantane?
The IUPAC name of bicyclo[2.2.0]hexa-1,3,5-triene;1,3,5,7-tetrakis(2-ethynylphenyl)adamantane (CID 22256998) is bicyclo[2.2.0]hexa-1,3,5-triene;1,3,5,7-tetrakis(2-ethynylphenyl)adamantane.
What is the SMILES notation for bicyclo[2.2.0]hexa-1,3,5-triene;1,3,5,7-tetrakis(2-ethynylphenyl)adamantane?
The canonical SMILES for bicyclo[2.2.0]hexa-1,3,5-triene;1,3,5,7-tetrakis(2-ethynylphenyl)adamantane is C#Cc1ccccc1C12CC3(c4ccccc4C#C)CC(c4ccccc4C#C)(C1)CC(c1ccccc1C#C)(C2)C3.c1cc2ccc1-2.
What is the InChIKey of bicyclo[2.2.0]hexa-1,3,5-triene;1,3,5,7-tetrakis(2-ethynylphenyl)adamantane?
The InChIKey is SDTGJFKRTFTYLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H32.C6H4/c1-5-31-17-9-13-21-35(31)39-25-40(36-22-14-10-18-32(36)6-2)28-41(26-39,37-23-15-11-19-33(37)7-3)30-42(27-39,29-40)38-24-16-12-20-34(38)8-4;1-2-6-4-3-5(1)6/h1-4,9-24H,25-30H2;1-4H.
What are the key properties of bicyclo[2.2.0]hexa-1,3,5-triene;1,3,5,7-tetrakis(2-ethynylphenyl)adamantane?
bicyclo[2.2.0]hexa-1,3,5-triene;1,3,5,7-tetrakis(2-ethynylphenyl)adamantane has a molecular weight of 612.82 g/mol, XLogP of 9.71, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[2.2.0]hexa-1,3,5-triene;1,3,5,7-tetrakis(2-ethynylphenyl)adamantane is sourced from PubChem (CID 22256998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).