lithium [(Z)-1-bromohex-1-enyl]-hex-1-ynyl-bis(3-methylbutan-2-yl)boranuide

C22H41BBrLi — CID 135048963

IUPAClithium [(Z)-1-bromohex-1-enyl]-hex-1-ynyl-bis(3-methylbutan-2-yl)boranuide
SMILESCCCCC#C[B-](/C(Br)=C/CCCC)(C(C)C(C)C)C(C)C(C)C.[Li+]
InChIInChI=1S/C22H41BBr.Li/c1-9-11-13-15-17-23(20(7)18(3)4,21(8)19(5)6)22(24)16-14-12-10-2;/h16,18-21H,9-14H2,1-8H3;/q-1;+1/b22-16-;
InChIKeyKITRTRMGHYPNBP-IVVDCSPYSA-N
MW403.23 g/mol
LogP5.27
Rot. Bonds10

About lithium [(Z)-1-bromohex-1-enyl]-hex-1-ynyl-bis(3-methylbutan-2-yl)boranuide

lithium [(Z)-1-bromohex-1-enyl]-hex-1-ynyl-bis(3-methylbutan-2-yl)boranuide (PubChem CID 135048963) has the molecular formula C22H41BBrLi and a molecular weight of 403.23 g/mol. Its IUPAC name is lithium [(Z)-1-bromohex-1-enyl]-hex-1-ynyl-bis(3-methylbutan-2-yl)boranuide.

Molecular Properties

Compound Namelithium [(Z)-1-bromohex-1-enyl]-hex-1-ynyl-bis(3-methylbutan-2-yl)boranuide
PubChem CID135048963
Molecular FormulaC22H41BBrLi
Molecular Weight403.23 g/mol
Exact Mass402.26
IUPAC Namelithium [(Z)-1-bromohex-1-enyl]-hex-1-ynyl-bis(3-methylbutan-2-yl)boranuide
SMILESCCCCC#C[B-](/C(Br)=C/CCCC)(C(C)C(C)C)C(C)C(C)C.[Li+]
InChIInChI=1S/C22H41BBr.Li/c1-9-11-13-15-17-23(20(7)18(3)4,21(8)19(5)6)22(24)16-14-12-10-2;/h16,18-21H,9-14H2,1-8H3;/q-1;+1/b22-16-;
InChIKeyKITRTRMGHYPNBP-IVVDCSPYSA-N
XLogP5.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.23
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of lithium [(Z)-1-bromohex-1-enyl]-hex-1-ynyl-bis(3-methylbutan-2-yl)boranuide?
The IUPAC name of lithium [(Z)-1-bromohex-1-enyl]-hex-1-ynyl-bis(3-methylbutan-2-yl)boranuide (CID 135048963) is lithium [(Z)-1-bromohex-1-enyl]-hex-1-ynyl-bis(3-methylbutan-2-yl)boranuide.
What is the SMILES notation for lithium [(Z)-1-bromohex-1-enyl]-hex-1-ynyl-bis(3-methylbutan-2-yl)boranuide?
The canonical SMILES for lithium [(Z)-1-bromohex-1-enyl]-hex-1-ynyl-bis(3-methylbutan-2-yl)boranuide is CCCCC#C[B-](/C(Br)=C/CCCC)(C(C)C(C)C)C(C)C(C)C.[Li+].
What is the InChIKey of lithium [(Z)-1-bromohex-1-enyl]-hex-1-ynyl-bis(3-methylbutan-2-yl)boranuide?
The InChIKey is KITRTRMGHYPNBP-IVVDCSPYSA-N. The full InChI is InChI=1S/C22H41BBr.Li/c1-9-11-13-15-17-23(20(7)18(3)4,21(8)19(5)6)22(24)16-14-12-10-2;/h16,18-21H,9-14H2,1-8H3;/q-1;+1/b22-16-;.
What are the key properties of lithium [(Z)-1-bromohex-1-enyl]-hex-1-ynyl-bis(3-methylbutan-2-yl)boranuide?
lithium [(Z)-1-bromohex-1-enyl]-hex-1-ynyl-bis(3-methylbutan-2-yl)boranuide has a molecular weight of 403.23 g/mol, XLogP of 5.27, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for lithium [(Z)-1-bromohex-1-enyl]-hex-1-ynyl-bis(3-methylbutan-2-yl)boranuide is sourced from PubChem (CID 135048963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).