1-cyclobutyl-2-[cyclobutylidene(phenyl)methyl]-1-phenyl-3-(2-phenylethynyl)indene

C38H32 — CID 46914836

IUPAC1-cyclobutyl-2-[cyclobutylidene(phenyl)methyl]-1-phenyl-3-(2-phenylethynyl)indene
SMILESC(#Cc1ccccc1)C1=C(C(=C2CCC2)c2ccccc2)C(c2ccccc2)(C2CCC2)c2ccccc21
InChIInChI=1S/C38H32/c1-4-14-28(15-5-1)26-27-34-33-24-10-11-25-35(33)38(32-22-13-23-32,31-20-8-3-9-21-31)37(34)36(30-18-12-19-30)29-16-6-2-7-17-29/h1-11,14-17,20-21,24-25,32H,12-13,18-19,22-23H2
InChIKeyZBOZGONHUSXESD-UHFFFAOYSA-N
MW488.67 g/mol
LogP9.23
Rot. Bonds4

About 1-cyclobutyl-2-[cyclobutylidene(phenyl)methyl]-1-phenyl-3-(2-phenylethynyl)indene

1-cyclobutyl-2-[cyclobutylidene(phenyl)methyl]-1-phenyl-3-(2-phenylethynyl)indene (PubChem CID 46914836) has the molecular formula C38H32 and a molecular weight of 488.67 g/mol. Its IUPAC name is 1-cyclobutyl-2-[cyclobutylidene(phenyl)methyl]-1-phenyl-3-(2-phenylethynyl)indene.

Molecular Properties

Compound Name1-cyclobutyl-2-[cyclobutylidene(phenyl)methyl]-1-phenyl-3-(2-phenylethynyl)indene
PubChem CID46914836
Molecular FormulaC38H32
Molecular Weight488.67 g/mol
Exact Mass488.25
IUPAC Name1-cyclobutyl-2-[cyclobutylidene(phenyl)methyl]-1-phenyl-3-(2-phenylethynyl)indene
SMILESC(#Cc1ccccc1)C1=C(C(=C2CCC2)c2ccccc2)C(c2ccccc2)(C2CCC2)c2ccccc21
InChIInChI=1S/C38H32/c1-4-14-28(15-5-1)26-27-34-33-24-10-11-25-35(33)38(32-22-13-23-32,31-20-8-3-9-21-31)37(34)36(30-18-12-19-30)29-16-6-2-7-17-29/h1-11,14-17,20-21,24-25,32H,12-13,18-19,22-23H2
InChIKeyZBOZGONHUSXESD-UHFFFAOYSA-N
XLogP9.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.67
LogP ≤ 59.23
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

9-cyclopentyl-9-phenylfluorene
CID 59853281
spiro[bicyclo[3.3.1]nonane-9,9'-fluorene]
CID 123717351
2-((1,2-13C2)cyclohexatrienyl)ethynyl(1,2-13C2)cyclohexatriene
CID 150731469
(1S,2S,4S,5S)-2,5-diphenylbicyclo[2.2.2]octane-2,5-diol
CID 102394806
ethane;9-methyl-9-[4-(2-phenylethynyl)phenyl]fluorene
CID 159904339
1,7-bis(2-phenylethynyl)tricyclo[4.1.0.02,7]heptane
CID 14662042
oxophosphanium;2-phenylethynylbenzene
CID 161111354
12,12-diphenyl-6,7,8,9,10,11-hexahydro-5H-cyclonona[a]indene
CID 147795463
9-(2-methylphenyl)bicyclo[3.3.1]nonan-9-ol
CID 10878971
2-phenylethynylbenzene;hydrofluoride
CID 158259923
2-phenylethynylbenzene;dihydrochloride
CID 174927104
1-(2-phenylethynyl)-2-[2-[2-[2-[2-(2-phenylethynyl)phenyl]phenyl]ethynyl]phenyl]benzene
CID 134956691

Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-2-[cyclobutylidene(phenyl)methyl]-1-phenyl-3-(2-phenylethynyl)indene?
The IUPAC name of 1-cyclobutyl-2-[cyclobutylidene(phenyl)methyl]-1-phenyl-3-(2-phenylethynyl)indene (CID 46914836) is 1-cyclobutyl-2-[cyclobutylidene(phenyl)methyl]-1-phenyl-3-(2-phenylethynyl)indene.
What is the SMILES notation for 1-cyclobutyl-2-[cyclobutylidene(phenyl)methyl]-1-phenyl-3-(2-phenylethynyl)indene?
The canonical SMILES for 1-cyclobutyl-2-[cyclobutylidene(phenyl)methyl]-1-phenyl-3-(2-phenylethynyl)indene is C(#Cc1ccccc1)C1=C(C(=C2CCC2)c2ccccc2)C(c2ccccc2)(C2CCC2)c2ccccc21.
What is the InChIKey of 1-cyclobutyl-2-[cyclobutylidene(phenyl)methyl]-1-phenyl-3-(2-phenylethynyl)indene?
The InChIKey is ZBOZGONHUSXESD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32/c1-4-14-28(15-5-1)26-27-34-33-24-10-11-25-35(33)38(32-22-13-23-32,31-20-8-3-9-21-31)37(34)36(30-18-12-19-30)29-16-6-2-7-17-29/h1-11,14-17,20-21,24-25,32H,12-13,18-19,22-23H2.
What are the key properties of 1-cyclobutyl-2-[cyclobutylidene(phenyl)methyl]-1-phenyl-3-(2-phenylethynyl)indene?
1-cyclobutyl-2-[cyclobutylidene(phenyl)methyl]-1-phenyl-3-(2-phenylethynyl)indene has a molecular weight of 488.67 g/mol, XLogP of 9.23, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobutyl-2-[cyclobutylidene(phenyl)methyl]-1-phenyl-3-(2-phenylethynyl)indene is sourced from PubChem (CID 46914836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).