[5-[[5-[hydroxy-(2,3,4,5,6-pentafluorophenyl)methyl]-1H-pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methyl]-1H-pyrrol-2-yl]-(4-iodophenyl)methanol

C29H15F10IN2O2 — CID 10676482

IUPAC[5-[[5-[hydroxy-(2,3,4,5,6-pentafluorophenyl)methyl]-1H-pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methyl]-1H-pyrrol-2-yl]-(4-iodophenyl)methanol
SMILESOC(c1ccc(I)cc1)c1ccc(C(c2ccc(C(O)c3c(F)c(F)c(F)c(F)c3F)[nH]2)c2c(F)c(F)c(F)c(F)c2F)[nH]1
InChIInChI=1S/C29H15F10IN2O2/c30-18-16(19(31)23(35)26(38)22(18)34)15(11-5-7-13(41-11)28(43)9-1-3-10(40)4-2-9)12-6-8-14(42-12)29(44)17-20(32)24(36)27(39)25(37)21(17)33/h1-8,15,28-29,41-44H
InChIKeyJPXPGOHQXMAMFY-UHFFFAOYSA-N
MW740.33 g/mol
LogP7.68
Rot. Bonds7

About [5-[[5-[hydroxy-(2,3,4,5,6-pentafluorophenyl)methyl]-1H-pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methyl]-1H-pyrrol-2-yl]-(4-iodophenyl)methanol

[5-[[5-[hydroxy-(2,3,4,5,6-pentafluorophenyl)methyl]-1H-pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methyl]-1H-pyrrol-2-yl]-(4-iodophenyl)methanol (PubChem CID 10676482) has the molecular formula C29H15F10IN2O2 and a molecular weight of 740.33 g/mol. Its IUPAC name is [5-[[5-[hydroxy-(2,3,4,5,6-pentafluorophenyl)methyl]-1H-pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methyl]-1H-pyrrol-2-yl]-(4-iodophenyl)methanol.

Molecular Properties

Compound Name[5-[[5-[hydroxy-(2,3,4,5,6-pentafluorophenyl)methyl]-1H-pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methyl]-1H-pyrrol-2-yl]-(4-iodophenyl)methanol
PubChem CID10676482
Molecular FormulaC29H15F10IN2O2
Molecular Weight740.33 g/mol
Exact Mass740.00
IUPAC Name[5-[[5-[hydroxy-(2,3,4,5,6-pentafluorophenyl)methyl]-1H-pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methyl]-1H-pyrrol-2-yl]-(4-iodophenyl)methanol
SMILESOC(c1ccc(I)cc1)c1ccc(C(c2ccc(C(O)c3c(F)c(F)c(F)c(F)c3F)[nH]2)c2c(F)c(F)c(F)c(F)c2F)[nH]1
InChIInChI=1S/C29H15F10IN2O2/c30-18-16(19(31)23(35)26(38)22(18)34)15(11-5-7-13(41-11)28(43)9-1-3-10(40)4-2-9)12-6-8-14(42-12)29(44)17-20(32)24(36)27(39)25(37)21(17)33/h1-8,15,28-29,41-44H
InChIKeyJPXPGOHQXMAMFY-UHFFFAOYSA-N
XLogP7.68
TPSA72.04 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.33
LogP ≤ 57.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-[[5-[hydroxy-(2,3,4,5,6-pentafluorophenyl)methyl]-1H-pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methyl]-1H-pyrrol-2-yl]-(4-iodophenyl)methanol?
The IUPAC name of [5-[[5-[hydroxy-(2,3,4,5,6-pentafluorophenyl)methyl]-1H-pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methyl]-1H-pyrrol-2-yl]-(4-iodophenyl)methanol (CID 10676482) is [5-[[5-[hydroxy-(2,3,4,5,6-pentafluorophenyl)methyl]-1H-pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methyl]-1H-pyrrol-2-yl]-(4-iodophenyl)methanol.
What is the SMILES notation for [5-[[5-[hydroxy-(2,3,4,5,6-pentafluorophenyl)methyl]-1H-pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methyl]-1H-pyrrol-2-yl]-(4-iodophenyl)methanol?
The canonical SMILES for [5-[[5-[hydroxy-(2,3,4,5,6-pentafluorophenyl)methyl]-1H-pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methyl]-1H-pyrrol-2-yl]-(4-iodophenyl)methanol is OC(c1ccc(I)cc1)c1ccc(C(c2ccc(C(O)c3c(F)c(F)c(F)c(F)c3F)[nH]2)c2c(F)c(F)c(F)c(F)c2F)[nH]1.
What is the InChIKey of [5-[[5-[hydroxy-(2,3,4,5,6-pentafluorophenyl)methyl]-1H-pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methyl]-1H-pyrrol-2-yl]-(4-iodophenyl)methanol?
The InChIKey is JPXPGOHQXMAMFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H15F10IN2O2/c30-18-16(19(31)23(35)26(38)22(18)34)15(11-5-7-13(41-11)28(43)9-1-3-10(40)4-2-9)12-6-8-14(42-12)29(44)17-20(32)24(36)27(39)25(37)21(17)33/h1-8,15,28-29,41-44H.
What are the key properties of [5-[[5-[hydroxy-(2,3,4,5,6-pentafluorophenyl)methyl]-1H-pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methyl]-1H-pyrrol-2-yl]-(4-iodophenyl)methanol?
[5-[[5-[hydroxy-(2,3,4,5,6-pentafluorophenyl)methyl]-1H-pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methyl]-1H-pyrrol-2-yl]-(4-iodophenyl)methanol has a molecular weight of 740.33 g/mol, XLogP of 7.68, 7 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[5-[hydroxy-(2,3,4,5,6-pentafluorophenyl)methyl]-1H-pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methyl]-1H-pyrrol-2-yl]-(4-iodophenyl)methanol is sourced from PubChem (CID 10676482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).