but-1-ynyl-[(E)-4-dimethylstannanyliumyl-2-methylhex-3-en-3-yl]-di(propan-2-yl)boranuide

C19H37BSn — CID 15867015

IUPACbut-1-ynyl-[(E)-4-dimethylstannanyliumyl-2-methylhex-3-en-3-yl]-di(propan-2-yl)boranuide
SMILESCCC#C[B-](/C(=C(/CC)[Sn+](C)C)C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C17H31B.2CH3.Sn/c1-9-11-13-18(15(5)6,16(7)8)17(12-10-2)14(3)4;;;/h14-16H,9-10H2,1-8H3;2*1H3;/q-1;;;+1
InChIKeyINHBNEHIHQKOOS-UHFFFAOYSA-N
MW395.03 g/mol
LogP6.40
Rot. Bonds6

About but-1-ynyl-[(E)-4-dimethylstannanyliumyl-2-methylhex-3-en-3-yl]-di(propan-2-yl)boranuide

but-1-ynyl-[(E)-4-dimethylstannanyliumyl-2-methylhex-3-en-3-yl]-di(propan-2-yl)boranuide (PubChem CID 15867015) has the molecular formula C19H37BSn and a molecular weight of 395.03 g/mol. Its IUPAC name is but-1-ynyl-[(E)-4-dimethylstannanyliumyl-2-methylhex-3-en-3-yl]-di(propan-2-yl)boranuide.

Molecular Properties

Compound Namebut-1-ynyl-[(E)-4-dimethylstannanyliumyl-2-methylhex-3-en-3-yl]-di(propan-2-yl)boranuide
PubChem CID15867015
Molecular FormulaC19H37BSn
Molecular Weight395.03 g/mol
Exact Mass396.20
IUPAC Namebut-1-ynyl-[(E)-4-dimethylstannanyliumyl-2-methylhex-3-en-3-yl]-di(propan-2-yl)boranuide
SMILESCCC#C[B-](/C(=C(/CC)[Sn+](C)C)C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C17H31B.2CH3.Sn/c1-9-11-13-18(15(5)6,16(7)8)17(12-10-2)14(3)4;;;/h14-16H,9-10H2,1-8H3;2*1H3;/q-1;;;+1
InChIKeyINHBNEHIHQKOOS-UHFFFAOYSA-N
XLogP6.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.03
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2,6-Diethyl-1,1-dimethyl-3,4,5-tri(propan-2-yl)-1,4-stannaborinine
CID 21598092
[(E)-4-dimethylstannanyliumylhept-3-en-3-yl]-diethyl-pent-1-ynylboranuide
CID 10937791
CID 10937792
CID 10937792
1,1,2,6-Tetramethyl-3,4,5-tri(propan-2-yl)-1,4-stannaborinine
CID 12415440
[(E)-4-di(propan-2-yl)boranyl-5-methyl-1-trimethylstannylhex-3-en-1-yn-3-yl]-trimethylstannane
CID 12621519
but-1-ynyl-[(E)-4-dimethylstannanyliumylhex-3-en-3-yl]-diethylboranuide
CID 21598046
[(E)-4-dimethylstannanyliumyl-5-methylhex-3-en-3-yl]-diethyl-(3-methylbut-1-ynyl)boranuide
CID 21598047
[(E)-4-dimethylstannanyliumyloct-3-en-3-yl]-diethyl-hex-1-ynylboranuide
CID 21598048
3,3-dimethylbut-1-ynyl-[(E)-4-dimethylstannanyliumyl-5,5-dimethylhex-3-en-3-yl]-diethylboranuide
CID 21598049
[(E)-4-dimethylstannanyliumyl-7-methyloct-3-en-3-yl]-diethyl-(5-methylhex-1-ynyl)boranuide
CID 21598050
[(E)-2-dimethylstannanyliumyl-4-methylpent-2-en-3-yl]-di(propan-2-yl)-prop-1-ynylboranuide
CID 21598054
[(E)-4-dimethylstannanyliumyl-2-methylhept-3-en-3-yl]-pent-1-ynyl-di(propan-2-yl)boranuide
CID 21598055

Frequently Asked Questions

What is the IUPAC name of but-1-ynyl-[(E)-4-dimethylstannanyliumyl-2-methylhex-3-en-3-yl]-di(propan-2-yl)boranuide?
The IUPAC name of but-1-ynyl-[(E)-4-dimethylstannanyliumyl-2-methylhex-3-en-3-yl]-di(propan-2-yl)boranuide (CID 15867015) is but-1-ynyl-[(E)-4-dimethylstannanyliumyl-2-methylhex-3-en-3-yl]-di(propan-2-yl)boranuide.
What is the SMILES notation for but-1-ynyl-[(E)-4-dimethylstannanyliumyl-2-methylhex-3-en-3-yl]-di(propan-2-yl)boranuide?
The canonical SMILES for but-1-ynyl-[(E)-4-dimethylstannanyliumyl-2-methylhex-3-en-3-yl]-di(propan-2-yl)boranuide is CCC#C[B-](/C(=C(/CC)[Sn+](C)C)C(C)C)(C(C)C)C(C)C.
What is the InChIKey of but-1-ynyl-[(E)-4-dimethylstannanyliumyl-2-methylhex-3-en-3-yl]-di(propan-2-yl)boranuide?
The InChIKey is INHBNEHIHQKOOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31B.2CH3.Sn/c1-9-11-13-18(15(5)6,16(7)8)17(12-10-2)14(3)4;;;/h14-16H,9-10H2,1-8H3;2*1H3;/q-1;;;+1.
What are the key properties of but-1-ynyl-[(E)-4-dimethylstannanyliumyl-2-methylhex-3-en-3-yl]-di(propan-2-yl)boranuide?
but-1-ynyl-[(E)-4-dimethylstannanyliumyl-2-methylhex-3-en-3-yl]-di(propan-2-yl)boranuide has a molecular weight of 395.03 g/mol, XLogP of 6.40, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for but-1-ynyl-[(E)-4-dimethylstannanyliumyl-2-methylhex-3-en-3-yl]-di(propan-2-yl)boranuide is sourced from PubChem (CID 15867015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).