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

C26H31BSn — CID 177432568

IUPAC[(E)-cyclopenta-2,4-dien-1-yl-[1-(2-phenylethyl)-3,4-dihydro-1-benzoborinin-2-ylidene]methyl]-trimethylstannane
SMILESC[Sn](C)(C)/C(=C1/CCc2ccccc2B1CCc1ccccc1)C1C=CC=C1
InChIInChI=1S/C23H22B.3CH3.Sn/c1-2-8-19(9-3-1)16-17-24-22(18-20-10-4-5-11-20)15-14-21-12-6-7-13-23(21)24;;;;/h1-13,20H,14-17H2;3*1H3;
InChIKeyDISRFSLPWUCQIX-UHFFFAOYSA-N
MW473.06 g/mol
LogP6.03
Rot. Bonds5

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

[(E)-cyclopenta-2,4-dien-1-yl-[1-(2-phenylethyl)-3,4-dihydro-1-benzoborinin-2-ylidene]methyl]-trimethylstannane (PubChem CID 177432568) 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-[1-(2-phenylethyl)-3,4-dihydro-1-benzoborinin-2-ylidene]methyl]-trimethylstannane.

Molecular Properties

Compound Name[(E)-cyclopenta-2,4-dien-1-yl-[1-(2-phenylethyl)-3,4-dihydro-1-benzoborinin-2-ylidene]methyl]-trimethylstannane
PubChem CID177432568
Molecular FormulaC26H31BSn
Molecular Weight473.06 g/mol
Exact Mass474.15
IUPAC Name[(E)-cyclopenta-2,4-dien-1-yl-[1-(2-phenylethyl)-3,4-dihydro-1-benzoborinin-2-ylidene]methyl]-trimethylstannane
SMILESC[Sn](C)(C)/C(=C1/CCc2ccccc2B1CCc1ccccc1)C1C=CC=C1
InChIInChI=1S/C23H22B.3CH3.Sn/c1-2-8-19(9-3-1)16-17-24-22(18-20-10-4-5-11-20)15-14-21-12-6-7-13-23(21)24;;;;/h1-13,20H,14-17H2;3*1H3;
InChIKeyDISRFSLPWUCQIX-UHFFFAOYSA-N
XLogP6.03
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 ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

[(E)-cyclopenta-2,4-dien-1-yl-[2-(2-phenylethyl)-3,4-dihydro-2-benzoborinin-1-ylidene]methyl]-trimethylstannane
CID 177411781
2-(3-phenylpropyl)-3,4-dihydro-1H-naphthalen-2-ol
CID 65146680
ethane;methane;2-phenylethylbenzene
CID 158652330
3-(8-phenyloctyl)bicyclo[4.2.0]octa-1(6),2,4-triene
CID 143940802
ethane;3-(2-methylcyclopentyl)oxypropylbenzene
CID 145106111
3-phenylpropan-1-ol;1,2-thiazol-4-one
CID 174621382
2-(2-phenylethyl)-2,5-dihydrofuran
CID 15808466
4-phenylbutylbenzene
CID 141301927
dihydroxy-methyl-(6-phenylhexyl)silane
CID 11586756
1-propyl-2,3-dihydro-1-benzoborole
CID 135050654
2,5-bis(2-phenylethyl)-2,5-dihydrofuran
CID 177484094
N-methylmethanamine;3-phenylpropan-1-ol
CID 174893841

Frequently Asked Questions

What is the IUPAC name of [(E)-cyclopenta-2,4-dien-1-yl-[1-(2-phenylethyl)-3,4-dihydro-1-benzoborinin-2-ylidene]methyl]-trimethylstannane?
The IUPAC name of [(E)-cyclopenta-2,4-dien-1-yl-[1-(2-phenylethyl)-3,4-dihydro-1-benzoborinin-2-ylidene]methyl]-trimethylstannane (CID 177432568) is [(E)-cyclopenta-2,4-dien-1-yl-[1-(2-phenylethyl)-3,4-dihydro-1-benzoborinin-2-ylidene]methyl]-trimethylstannane.
What is the SMILES notation for [(E)-cyclopenta-2,4-dien-1-yl-[1-(2-phenylethyl)-3,4-dihydro-1-benzoborinin-2-ylidene]methyl]-trimethylstannane?
The canonical SMILES for [(E)-cyclopenta-2,4-dien-1-yl-[1-(2-phenylethyl)-3,4-dihydro-1-benzoborinin-2-ylidene]methyl]-trimethylstannane is C[Sn](C)(C)/C(=C1/CCc2ccccc2B1CCc1ccccc1)C1C=CC=C1.
What is the InChIKey of [(E)-cyclopenta-2,4-dien-1-yl-[1-(2-phenylethyl)-3,4-dihydro-1-benzoborinin-2-ylidene]methyl]-trimethylstannane?
The InChIKey is DISRFSLPWUCQIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22B.3CH3.Sn/c1-2-8-19(9-3-1)16-17-24-22(18-20-10-4-5-11-20)15-14-21-12-6-7-13-23(21)24;;;;/h1-13,20H,14-17H2;3*1H3;.
What are the key properties of [(E)-cyclopenta-2,4-dien-1-yl-[1-(2-phenylethyl)-3,4-dihydro-1-benzoborinin-2-ylidene]methyl]-trimethylstannane?
[(E)-cyclopenta-2,4-dien-1-yl-[1-(2-phenylethyl)-3,4-dihydro-1-benzoborinin-2-ylidene]methyl]-trimethylstannane has a molecular weight of 473.06 g/mol, XLogP of 6.03, 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-[1-(2-phenylethyl)-3,4-dihydro-1-benzoborinin-2-ylidene]methyl]-trimethylstannane is sourced from PubChem (CID 177432568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).