[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-(6-phenylmethoxyhexoxycarbothioylsulfanyl)boranuide

C41H57BN2O2S2 — CID 139115630

IUPAC[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-(6-phenylmethoxyhexoxycarbothioylsulfanyl)boranuide
SMILESCC(C)c1cccc(C(C)C)c1-n1cc[n+](-c2c(C(C)C)cccc2C(C)C)c1[BH2-]SC(=S)OCCCCCCOCc1ccccc1
InChIInChI=1S/C41H57BN2O2S2/c1-29(2)34-20-16-21-35(30(3)4)38(34)43-24-25-44(39-36(31(5)6)22-17-23-37(39)32(7)8)40(43)42-48-41(47)46-27-15-10-9-14-26-45-28-33-18-12-11-13-19-33/h11-13,16-25,29-32H,9-10,14-15,26-28,42H2,1-8H3
InChIKeySIRAWVVNEBZFBL-UHFFFAOYSA-N
MW684.86 g/mol
LogP9.77
Rot. Bonds17

About [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-(6-phenylmethoxyhexoxycarbothioylsulfanyl)boranuide

[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-(6-phenylmethoxyhexoxycarbothioylsulfanyl)boranuide (PubChem CID 139115630) has the molecular formula C41H57BN2O2S2 and a molecular weight of 684.86 g/mol. Its IUPAC name is [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-(6-phenylmethoxyhexoxycarbothioylsulfanyl)boranuide.

Molecular Properties

Compound Name[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-(6-phenylmethoxyhexoxycarbothioylsulfanyl)boranuide
PubChem CID139115630
Molecular FormulaC41H57BN2O2S2
Molecular Weight684.86 g/mol
Exact Mass684.40
IUPAC Name[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-(6-phenylmethoxyhexoxycarbothioylsulfanyl)boranuide
SMILESCC(C)c1cccc(C(C)C)c1-n1cc[n+](-c2c(C(C)C)cccc2C(C)C)c1[BH2-]SC(=S)OCCCCCCOCc1ccccc1
InChIInChI=1S/C41H57BN2O2S2/c1-29(2)34-20-16-21-35(30(3)4)38(34)43-24-25-44(39-36(31(5)6)22-17-23-37(39)32(7)8)40(43)42-48-41(47)46-27-15-10-9-14-26-45-28-33-18-12-11-13-19-33/h11-13,16-25,29-32H,9-10,14-15,26-28,42H2,1-8H3
InChIKeySIRAWVVNEBZFBL-UHFFFAOYSA-N
XLogP9.77
TPSA27.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.86
LogP ≤ 59.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-[2-(5-phenylmethoxypentoxy)ethoxy]pentoxymethylbenzene
CID 135358353
trans-dimethyl (2S,3S)-1-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-boranuidacyclopropane-2,3-dicarboxylate
CID 139124990
[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-tetrafluorosilanuide;toluene
CID 139102233
[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-[[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-methylsilylidene]silanide
CID 139124673
1,3-bis[2,6-di(propan-2-yl)phenyl]-2-[(4-methylphenyl)methyl]imidazol-1-ium iodide
CID 46189433
5-(5-phenylmethoxypentoxy)pentan-1-ol
CID 155584786
2-[(1S)-1,2-bis(4-methylphenyl)ethyl]-1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium bromide
CID 139191294
(2R)-6-phenylmethoxyhexan-2-ol
CID 50901799
[(3aR,6aR)-6-oxo-3a,4,5,6a-tetrahydrocyclopenta[d]triazol-3-yl]-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]boranuide
CID 139040216
4-[2-[2-(6-phenylmethoxyhexoxy)ethoxy]ethoxy]butan-1-ol
CID 164592846
2-hexadecoxyethoxymethylbenzene
CID 19965709
4-phenylmethoxybutylhydrazine
CID 59281408

Frequently Asked Questions

What is the IUPAC name of [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-(6-phenylmethoxyhexoxycarbothioylsulfanyl)boranuide?
The IUPAC name of [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-(6-phenylmethoxyhexoxycarbothioylsulfanyl)boranuide (CID 139115630) is [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-(6-phenylmethoxyhexoxycarbothioylsulfanyl)boranuide.
What is the SMILES notation for [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-(6-phenylmethoxyhexoxycarbothioylsulfanyl)boranuide?
The canonical SMILES for [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-(6-phenylmethoxyhexoxycarbothioylsulfanyl)boranuide is CC(C)c1cccc(C(C)C)c1-n1cc[n+](-c2c(C(C)C)cccc2C(C)C)c1[BH2-]SC(=S)OCCCCCCOCc1ccccc1.
What is the InChIKey of [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-(6-phenylmethoxyhexoxycarbothioylsulfanyl)boranuide?
The InChIKey is SIRAWVVNEBZFBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H57BN2O2S2/c1-29(2)34-20-16-21-35(30(3)4)38(34)43-24-25-44(39-36(31(5)6)22-17-23-37(39)32(7)8)40(43)42-48-41(47)46-27-15-10-9-14-26-45-28-33-18-12-11-13-19-33/h11-13,16-25,29-32H,9-10,14-15,26-28,42H2,1-8H3.
What are the key properties of [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-(6-phenylmethoxyhexoxycarbothioylsulfanyl)boranuide?
[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-(6-phenylmethoxyhexoxycarbothioylsulfanyl)boranuide has a molecular weight of 684.86 g/mol, XLogP of 9.77, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-(6-phenylmethoxyhexoxycarbothioylsulfanyl)boranuide is sourced from PubChem (CID 139115630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).