lithium;butane;dibenzothiophene;dibenzothiophen-4-ylboronic acid;tripropan-2-yl borate

C37H47B2LiO5S2 — CID 167548322

IUPAClithium;butane;dibenzothiophene;dibenzothiophen-4-ylboronic acid;tripropan-2-yl borate
SMILESCC(C)OB(OC(C)C)OC(C)C.OB(O)c1cccc2c1sc1ccccc12.[CH2-]CCC.[Li+].c1ccc2c(c1)sc1ccccc12
InChIInChI=1S/C12H9BO2S.C12H8S.C9H21BO3.C4H9.Li/c14-13(15)10-6-3-5-9-8-4-1-2-7-11(8)16-12(9)10;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;1-7(2)11-10(12-8(3)4)13-9(5)6;1-3-4-2;/h1-7,14-15H;1-8H;7-9H,1-6H3;1,3-4H2,2H3;/q;;;-1;+1
InChIKeyNKXFADMKHCMSPN-UHFFFAOYSA-N
MW664.48 g/mol
LogP6.66
Rot. Bonds8

About lithium;butane;dibenzothiophene;dibenzothiophen-4-ylboronic acid;tripropan-2-yl borate

lithium;butane;dibenzothiophene;dibenzothiophen-4-ylboronic acid;tripropan-2-yl borate (PubChem CID 167548322) has the molecular formula C37H47B2LiO5S2 and a molecular weight of 664.48 g/mol. Its IUPAC name is lithium;butane;dibenzothiophene;dibenzothiophen-4-ylboronic acid;tripropan-2-yl borate.

Molecular Properties

Compound Namelithium;butane;dibenzothiophene;dibenzothiophen-4-ylboronic acid;tripropan-2-yl borate
PubChem CID167548322
Molecular FormulaC37H47B2LiO5S2
Molecular Weight664.48 g/mol
Exact Mass664.32
IUPAC Namelithium;butane;dibenzothiophene;dibenzothiophen-4-ylboronic acid;tripropan-2-yl borate
SMILESCC(C)OB(OC(C)C)OC(C)C.OB(O)c1cccc2c1sc1ccccc12.[CH2-]CCC.[Li+].c1ccc2c(c1)sc1ccccc12
InChIInChI=1S/C12H9BO2S.C12H8S.C9H21BO3.C4H9.Li/c14-13(15)10-6-3-5-9-8-4-1-2-7-11(8)16-12(9)10;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;1-7(2)11-10(12-8(3)4)13-9(5)6;1-3-4-2;/h1-7,14-15H;1-8H;7-9H,1-6H3;1,3-4H2,2H3;/q;;;-1;+1
InChIKeyNKXFADMKHCMSPN-UHFFFAOYSA-N
XLogP6.66
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.48
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of lithium;butane;dibenzothiophene;dibenzothiophen-4-ylboronic acid;tripropan-2-yl borate?
The IUPAC name of lithium;butane;dibenzothiophene;dibenzothiophen-4-ylboronic acid;tripropan-2-yl borate (CID 167548322) is lithium;butane;dibenzothiophene;dibenzothiophen-4-ylboronic acid;tripropan-2-yl borate.
What is the SMILES notation for lithium;butane;dibenzothiophene;dibenzothiophen-4-ylboronic acid;tripropan-2-yl borate?
The canonical SMILES for lithium;butane;dibenzothiophene;dibenzothiophen-4-ylboronic acid;tripropan-2-yl borate is CC(C)OB(OC(C)C)OC(C)C.OB(O)c1cccc2c1sc1ccccc12.[CH2-]CCC.[Li+].c1ccc2c(c1)sc1ccccc12.
What is the InChIKey of lithium;butane;dibenzothiophene;dibenzothiophen-4-ylboronic acid;tripropan-2-yl borate?
The InChIKey is NKXFADMKHCMSPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BO2S.C12H8S.C9H21BO3.C4H9.Li/c14-13(15)10-6-3-5-9-8-4-1-2-7-11(8)16-12(9)10;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;1-7(2)11-10(12-8(3)4)13-9(5)6;1-3-4-2;/h1-7,14-15H;1-8H;7-9H,1-6H3;1,3-4H2,2H3;/q;;;-1;+1.
What are the key properties of lithium;butane;dibenzothiophene;dibenzothiophen-4-ylboronic acid;tripropan-2-yl borate?
lithium;butane;dibenzothiophene;dibenzothiophen-4-ylboronic acid;tripropan-2-yl borate has a molecular weight of 664.48 g/mol, XLogP of 6.66, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;butane;dibenzothiophene;dibenzothiophen-4-ylboronic acid;tripropan-2-yl borate is sourced from PubChem (CID 167548322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).