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

C29H16F10N2O2 — CID 11801916

IUPAC[5-[[5-[hydroxy-(2,3,4,5,6-pentafluorophenyl)methyl]-1H-pyrrol-2-yl]-phenylmethyl]-1H-pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanol
SMILESOC(c1ccc(C(c2ccccc2)c2ccc(C(O)c3c(F)c(F)c(F)c(F)c3F)[nH]2)[nH]1)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C29H16F10N2O2/c30-18-16(19(31)23(35)26(38)22(18)34)28(42)13-8-6-11(40-13)15(10-4-2-1-3-5-10)12-7-9-14(41-12)29(43)17-20(32)24(36)27(39)25(37)21(17)33/h1-9,15,28-29,40-43H
InChIKeyQJDAAXVJEIXJQP-UHFFFAOYSA-N
MW614.44 g/mol
LogP7.08
Rot. Bonds7

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

[5-[[5-[hydroxy-(2,3,4,5,6-pentafluorophenyl)methyl]-1H-pyrrol-2-yl]-phenylmethyl]-1H-pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanol (PubChem CID 11801916) has the molecular formula C29H16F10N2O2 and a molecular weight of 614.44 g/mol. Its IUPAC name is [5-[[5-[hydroxy-(2,3,4,5,6-pentafluorophenyl)methyl]-1H-pyrrol-2-yl]-phenylmethyl]-1H-pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanol.

Molecular Properties

Compound Name[5-[[5-[hydroxy-(2,3,4,5,6-pentafluorophenyl)methyl]-1H-pyrrol-2-yl]-phenylmethyl]-1H-pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanol
PubChem CID11801916
Molecular FormulaC29H16F10N2O2
Molecular Weight614.44 g/mol
Exact Mass614.11
IUPAC Name[5-[[5-[hydroxy-(2,3,4,5,6-pentafluorophenyl)methyl]-1H-pyrrol-2-yl]-phenylmethyl]-1H-pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanol
SMILESOC(c1ccc(C(c2ccccc2)c2ccc(C(O)c3c(F)c(F)c(F)c(F)c3F)[nH]2)[nH]1)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C29H16F10N2O2/c30-18-16(19(31)23(35)26(38)22(18)34)28(42)13-8-6-11(40-13)15(10-4-2-1-3-5-10)12-7-9-14(41-12)29(43)17-20(32)24(36)27(39)25(37)21(17)33/h1-9,15,28-29,40-43H
InChIKeyQJDAAXVJEIXJQP-UHFFFAOYSA-N
XLogP7.08
TPSA72.04 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.44
LogP ≤ 57.08
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'}

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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]-phenylmethyl]-1H-pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanol?
The IUPAC name of [5-[[5-[hydroxy-(2,3,4,5,6-pentafluorophenyl)methyl]-1H-pyrrol-2-yl]-phenylmethyl]-1H-pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanol (CID 11801916) is [5-[[5-[hydroxy-(2,3,4,5,6-pentafluorophenyl)methyl]-1H-pyrrol-2-yl]-phenylmethyl]-1H-pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanol.
What is the SMILES notation for [5-[[5-[hydroxy-(2,3,4,5,6-pentafluorophenyl)methyl]-1H-pyrrol-2-yl]-phenylmethyl]-1H-pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanol?
The canonical SMILES for [5-[[5-[hydroxy-(2,3,4,5,6-pentafluorophenyl)methyl]-1H-pyrrol-2-yl]-phenylmethyl]-1H-pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanol is OC(c1ccc(C(c2ccccc2)c2ccc(C(O)c3c(F)c(F)c(F)c(F)c3F)[nH]2)[nH]1)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of [5-[[5-[hydroxy-(2,3,4,5,6-pentafluorophenyl)methyl]-1H-pyrrol-2-yl]-phenylmethyl]-1H-pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanol?
The InChIKey is QJDAAXVJEIXJQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H16F10N2O2/c30-18-16(19(31)23(35)26(38)22(18)34)28(42)13-8-6-11(40-13)15(10-4-2-1-3-5-10)12-7-9-14(41-12)29(43)17-20(32)24(36)27(39)25(37)21(17)33/h1-9,15,28-29,40-43H.
What are the key properties of [5-[[5-[hydroxy-(2,3,4,5,6-pentafluorophenyl)methyl]-1H-pyrrol-2-yl]-phenylmethyl]-1H-pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanol?
[5-[[5-[hydroxy-(2,3,4,5,6-pentafluorophenyl)methyl]-1H-pyrrol-2-yl]-phenylmethyl]-1H-pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanol has a molecular weight of 614.44 g/mol, XLogP of 7.08, 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]-phenylmethyl]-1H-pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanol is sourced from PubChem (CID 11801916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).