[(E)-cyclopenta-2,4-dien-1-yl-[2-(2-phenylethyl)-3,4-dihydro-2-benzoborinin-1-ylidene]methyl]-trimethylstannane

C26H31BSn — CID 177411781

IUPAC[(E)-cyclopenta-2,4-dien-1-yl-[2-(2-phenylethyl)-3,4-dihydro-2-benzoborinin-1-ylidene]methyl]-trimethylstannane
SMILESC[Sn](C)(C)/C(=C1\B(CCc2ccccc2)CCc2ccccc21)C1C=CC=C1
InChIInChI=1S/C23H22B.3CH3.Sn/c1-2-8-19(9-3-1)14-16-24-17-15-21-12-6-7-13-22(21)23(24)18-20-10-4-5-11-20;;;;/h1-13,20H,14-17H2;3*1H3;
InChIKeyZDTGTZVURZPIBS-UHFFFAOYSA-N
MW473.06 g/mol
LogP6.89
Rot. Bonds5

About [(E)-cyclopenta-2,4-dien-1-yl-[2-(2-phenylethyl)-3,4-dihydro-2-benzoborinin-1-ylidene]methyl]-trimethylstannane

[(E)-cyclopenta-2,4-dien-1-yl-[2-(2-phenylethyl)-3,4-dihydro-2-benzoborinin-1-ylidene]methyl]-trimethylstannane (PubChem CID 177411781) has the molecular formula C26H31BSn and a molecular weight of 473.06 g/mol. Its IUPAC name is [(E)-cyclopenta-2,4-dien-1-yl-[2-(2-phenylethyl)-3,4-dihydro-2-benzoborinin-1-ylidene]methyl]-trimethylstannane.

Molecular Properties

Compound Name[(E)-cyclopenta-2,4-dien-1-yl-[2-(2-phenylethyl)-3,4-dihydro-2-benzoborinin-1-ylidene]methyl]-trimethylstannane
PubChem CID177411781
Molecular FormulaC26H31BSn
Molecular Weight473.06 g/mol
Exact Mass474.15
IUPAC Name[(E)-cyclopenta-2,4-dien-1-yl-[2-(2-phenylethyl)-3,4-dihydro-2-benzoborinin-1-ylidene]methyl]-trimethylstannane
SMILESC[Sn](C)(C)/C(=C1\B(CCc2ccccc2)CCc2ccccc21)C1C=CC=C1
InChIInChI=1S/C23H22B.3CH3.Sn/c1-2-8-19(9-3-1)14-16-24-17-15-21-12-6-7-13-22(21)23(24)18-20-10-4-5-11-20;;;;/h1-13,20H,14-17H2;3*1H3;
InChIKeyZDTGTZVURZPIBS-UHFFFAOYSA-N
XLogP6.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.06
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze [(E)-cyclopenta-2,4-dien-1-yl-[2-(2-phenylethyl)-3,4-dihydro-2-benzoborinin-1-ylidene]methyl]-trimethylstannane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(E)-cyclopenta-2,4-dien-1-yl-[1-(2-phenylethyl)-3,4-dihydro-1-benzoborinin-2-ylidene]methyl]-trimethylstannane
CID 177432568
1-propyl-2,3-dihydro-1-benzoborole
CID 135050654
3-methyl-1-(2-phenylethyl)-3,4-dihydroisoquinoline chloride
CID 53352547
4-methyl-2-(2-phenylethyl)cyclohex-3-en-1-ol
CID 10703952
2-(3-phenylpropyl)-3,4-dihydro-1H-naphthalen-2-ol
CID 65146680
2-(2-phenylethyl)-4H-isoquinoline-1,3-dione
CID 713096
9H-fluorene;nonylbenzene
CID 161236553
2-[(2-phenylethylamino)methyl]-3,4-dihydro-2H-naphthalen-1-one
CID 10062167
2,3-dihydroinden-1-ylidenemethanediol
CID 14337503
9,10-dihydrophenanthrene;ethane
CID 143759681
(3S,4S)-2-benzyl-4-deuterio-3-(3-phenylpropyl)-3,4-dihydroisoquinolin-1-one
CID 177439543
4-phenylbutylbenzene
CID 141301927

Frequently Asked Questions

What is the IUPAC name of [(E)-cyclopenta-2,4-dien-1-yl-[2-(2-phenylethyl)-3,4-dihydro-2-benzoborinin-1-ylidene]methyl]-trimethylstannane?
The IUPAC name of [(E)-cyclopenta-2,4-dien-1-yl-[2-(2-phenylethyl)-3,4-dihydro-2-benzoborinin-1-ylidene]methyl]-trimethylstannane (CID 177411781) is [(E)-cyclopenta-2,4-dien-1-yl-[2-(2-phenylethyl)-3,4-dihydro-2-benzoborinin-1-ylidene]methyl]-trimethylstannane.
What is the SMILES notation for [(E)-cyclopenta-2,4-dien-1-yl-[2-(2-phenylethyl)-3,4-dihydro-2-benzoborinin-1-ylidene]methyl]-trimethylstannane?
The canonical SMILES for [(E)-cyclopenta-2,4-dien-1-yl-[2-(2-phenylethyl)-3,4-dihydro-2-benzoborinin-1-ylidene]methyl]-trimethylstannane is C[Sn](C)(C)/C(=C1\B(CCc2ccccc2)CCc2ccccc21)C1C=CC=C1.
What is the InChIKey of [(E)-cyclopenta-2,4-dien-1-yl-[2-(2-phenylethyl)-3,4-dihydro-2-benzoborinin-1-ylidene]methyl]-trimethylstannane?
The InChIKey is ZDTGTZVURZPIBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22B.3CH3.Sn/c1-2-8-19(9-3-1)14-16-24-17-15-21-12-6-7-13-22(21)23(24)18-20-10-4-5-11-20;;;;/h1-13,20H,14-17H2;3*1H3;.
What are the key properties of [(E)-cyclopenta-2,4-dien-1-yl-[2-(2-phenylethyl)-3,4-dihydro-2-benzoborinin-1-ylidene]methyl]-trimethylstannane?
[(E)-cyclopenta-2,4-dien-1-yl-[2-(2-phenylethyl)-3,4-dihydro-2-benzoborinin-1-ylidene]methyl]-trimethylstannane has a molecular weight of 473.06 g/mol, XLogP of 6.89, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-cyclopenta-2,4-dien-1-yl-[2-(2-phenylethyl)-3,4-dihydro-2-benzoborinin-1-ylidene]methyl]-trimethylstannane is sourced from PubChem (CID 177411781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).