boric acid;tris(1-[3-phenyl-4-[tetrakis(2,3,4,5,6-pentafluorophenyl)-λ5-iodanyl]phenoxy]tetradecan-2-ol)

C150H114BF60I3O9 — CID 172770302

IUPACboric acid;tris(1-[3-phenyl-4-[tetrakis(2,3,4,5,6-pentafluorophenyl)-λ5-iodanyl]phenoxy]tetradecan-2-ol)
SMILESCCCCCCCCCCCCC(O)COc1ccc(I(c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(-c2ccccc2)c1.CCCCCCCCCCCCC(O)COc1ccc(I(c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(-c2ccccc2)c1.CCCCCCCCCCCCC(O)COc1ccc(I(c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(-c2ccccc2)c1.OB(O)O
InChIInChI=1S/3C50H37F20IO2.BH3O3/c3*1-2-3-4-5-6-7-8-9-10-14-17-23(72)21-73-24-18-19-26(25(20-24)22-15-12-11-13-16-22)71(47-39(63)31(55)27(51)32(56)40(47)64,48-41(65)33(57)28(52)34(58)42(48)66,49-43(67)35(59)29(53)36(60)44(49)68)50-45(69)37(61)30(54)38(62)46(50)70;2-1(3)4/h3*11-13,15-16,18-20,23,72H,2-10,14,17,21H2,1H3;2-4H
InChIKeyMWDXCISADGRPQE-UHFFFAOYSA-N
MW3591.96 g/mol
LogP47.19
Rot. Bonds60

About boric acid;tris(1-[3-phenyl-4-[tetrakis(2,3,4,5,6-pentafluorophenyl)-λ5-iodanyl]phenoxy]tetradecan-2-ol)

boric acid;tris(1-[3-phenyl-4-[tetrakis(2,3,4,5,6-pentafluorophenyl)-λ5-iodanyl]phenoxy]tetradecan-2-ol) (PubChem CID 172770302) has the molecular formula C150H114BF60I3O9 and a molecular weight of 3591.96 g/mol. Its IUPAC name is boric acid;tris(1-[3-phenyl-4-[tetrakis(2,3,4,5,6-pentafluorophenyl)-λ5-iodanyl]phenoxy]tetradecan-2-ol).

Molecular Properties

Compound Nameboric acid;tris(1-[3-phenyl-4-[tetrakis(2,3,4,5,6-pentafluorophenyl)-λ5-iodanyl]phenoxy]tetradecan-2-ol)
PubChem CID172770302
Molecular FormulaC150H114BF60I3O9
Molecular Weight3591.96 g/mol
Exact Mass3590.47
IUPAC Nameboric acid;tris(1-[3-phenyl-4-[tetrakis(2,3,4,5,6-pentafluorophenyl)-λ5-iodanyl]phenoxy]tetradecan-2-ol)
SMILESCCCCCCCCCCCCC(O)COc1ccc(I(c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(-c2ccccc2)c1.CCCCCCCCCCCCC(O)COc1ccc(I(c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(-c2ccccc2)c1.CCCCCCCCCCCCC(O)COc1ccc(I(c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(-c2ccccc2)c1.OB(O)O
InChIInChI=1S/3C50H37F20IO2.BH3O3/c3*1-2-3-4-5-6-7-8-9-10-14-17-23(72)21-73-24-18-19-26(25(20-24)22-15-12-11-13-16-22)71(47-39(63)31(55)27(51)32(56)40(47)64,48-41(65)33(57)28(52)34(58)42(48)66,49-43(67)35(59)29(53)36(60)44(49)68)50-45(69)37(61)30(54)38(62)46(50)70;2-1(3)4/h3*11-13,15-16,18-20,23,72H,2-10,14,17,21H2,1H3;2-4H
InChIKeyMWDXCISADGRPQE-UHFFFAOYSA-N
XLogP47.19
TPSA149.07 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds60
Heavy Atoms223
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003591.96
LogP ≤ 547.19
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze boric acid;tris(1-[3-phenyl-4-[tetrakis(2,3,4,5,6-pentafluorophenyl)-λ5-iodanyl]phenoxy]tetradecan-2-ol) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-anthracen-1-yl-3-phenylphenoxy)tetradecan-2-ol
CID 150324405
1-phenoxytetradecan-2-ol
CID 11609222
1-phenoxyheptan-2-ol
CID 12731443
(2,3,4,5,6-pentafluorophenoxy)boronic acid;bis(1-(4-phenylphosphanylphenoxy)tetradecan-2-ol)
CID 172792442
1-(4-methoxyphenoxy)tetradecan-2-ol
CID 59993706
1-(3-chlorophenoxy)undecan-2-ol
CID 105084879
14-phenoxytetradecane-1,13-diol
CID 123918890
tris[[4-(2-hydroxytetradecoxy)phenyl]-phenyl-λ3-iodanyl] stiborate
CID 141168595
2-(4-decoxy-2-fluorophenyl)dodecan-5-ol
CID 173372389
1-(4-butan-2-ylphenoxy)decan-2-ol
CID 23396711
1,1,2,3,4,4-hexafluorobuta-1,3-diene;tris([4-(2-hydroxytetradecoxy)phenyl]-phenyliodanium);stiborate
CID 175268965
dodecane-1,2-diol;(4-fluorophenoxy)boronic acid
CID 175055882

Frequently Asked Questions

What is the IUPAC name of boric acid;tris(1-[3-phenyl-4-[tetrakis(2,3,4,5,6-pentafluorophenyl)-λ5-iodanyl]phenoxy]tetradecan-2-ol)?
The IUPAC name of boric acid;tris(1-[3-phenyl-4-[tetrakis(2,3,4,5,6-pentafluorophenyl)-λ5-iodanyl]phenoxy]tetradecan-2-ol) (CID 172770302) is boric acid;tris(1-[3-phenyl-4-[tetrakis(2,3,4,5,6-pentafluorophenyl)-λ5-iodanyl]phenoxy]tetradecan-2-ol).
What is the SMILES notation for boric acid;tris(1-[3-phenyl-4-[tetrakis(2,3,4,5,6-pentafluorophenyl)-λ5-iodanyl]phenoxy]tetradecan-2-ol)?
The canonical SMILES for boric acid;tris(1-[3-phenyl-4-[tetrakis(2,3,4,5,6-pentafluorophenyl)-λ5-iodanyl]phenoxy]tetradecan-2-ol) is CCCCCCCCCCCCC(O)COc1ccc(I(c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(-c2ccccc2)c1.CCCCCCCCCCCCC(O)COc1ccc(I(c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(-c2ccccc2)c1.CCCCCCCCCCCCC(O)COc1ccc(I(c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(-c2ccccc2)c1.OB(O)O.
What is the InChIKey of boric acid;tris(1-[3-phenyl-4-[tetrakis(2,3,4,5,6-pentafluorophenyl)-λ5-iodanyl]phenoxy]tetradecan-2-ol)?
The InChIKey is MWDXCISADGRPQE-UHFFFAOYSA-N. The full InChI is InChI=1S/3C50H37F20IO2.BH3O3/c3*1-2-3-4-5-6-7-8-9-10-14-17-23(72)21-73-24-18-19-26(25(20-24)22-15-12-11-13-16-22)71(47-39(63)31(55)27(51)32(56)40(47)64,48-41(65)33(57)28(52)34(58)42(48)66,49-43(67)35(59)29(53)36(60)44(49)68)50-45(69)37(61)30(54)38(62)46(50)70;2-1(3)4/h3*11-13,15-16,18-20,23,72H,2-10,14,17,21H2,1H3;2-4H.
What are the key properties of boric acid;tris(1-[3-phenyl-4-[tetrakis(2,3,4,5,6-pentafluorophenyl)-λ5-iodanyl]phenoxy]tetradecan-2-ol)?
boric acid;tris(1-[3-phenyl-4-[tetrakis(2,3,4,5,6-pentafluorophenyl)-λ5-iodanyl]phenoxy]tetradecan-2-ol) has a molecular weight of 3591.96 g/mol, XLogP of 47.19, 60 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for boric acid;tris(1-[3-phenyl-4-[tetrakis(2,3,4,5,6-pentafluorophenyl)-λ5-iodanyl]phenoxy]tetradecan-2-ol) is sourced from PubChem (CID 172770302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).