2-[[2-[7-[2-[bis(1H-pyrrol-2-yl)methyl]phenoxy]heptoxy]phenyl]-(1H-pyrrol-2-yl)methyl]-1H-pyrrole

C37H40N4O2 — CID 132500855

IUPAC2-[[2-[7-[2-[bis(1H-pyrrol-2-yl)methyl]phenoxy]heptoxy]phenyl]-(1H-pyrrol-2-yl)methyl]-1H-pyrrole
SMILESc1c[nH]c(C(c2ccc[nH]2)c2ccccc2OCCCCCCCOc2ccccc2C(c2ccc[nH]2)c2ccc[nH]2)c1
InChIInChI=1S/C37H40N4O2/c1(2-8-26-42-34-20-6-4-14-28(34)36(30-16-10-22-38-30)31-17-11-23-39-31)3-9-27-43-35-21-7-5-15-29(35)37(32-18-12-24-40-32)33-19-13-25-41-33/h4-7,10-25,36-41H,1-3,8-9,26-27H2
InChIKeyIGEGYARORGHTDF-UHFFFAOYSA-N
MW572.75 g/mol
LogP8.77
Rot. Bonds16

About 2-[[2-[7-[2-[bis(1H-pyrrol-2-yl)methyl]phenoxy]heptoxy]phenyl]-(1H-pyrrol-2-yl)methyl]-1H-pyrrole

2-[[2-[7-[2-[bis(1H-pyrrol-2-yl)methyl]phenoxy]heptoxy]phenyl]-(1H-pyrrol-2-yl)methyl]-1H-pyrrole (PubChem CID 132500855) has the molecular formula C37H40N4O2 and a molecular weight of 572.75 g/mol. Its IUPAC name is 2-[[2-[7-[2-[bis(1H-pyrrol-2-yl)methyl]phenoxy]heptoxy]phenyl]-(1H-pyrrol-2-yl)methyl]-1H-pyrrole.

Molecular Properties

Compound Name2-[[2-[7-[2-[bis(1H-pyrrol-2-yl)methyl]phenoxy]heptoxy]phenyl]-(1H-pyrrol-2-yl)methyl]-1H-pyrrole
PubChem CID132500855
Molecular FormulaC37H40N4O2
Molecular Weight572.75 g/mol
Exact Mass572.32
IUPAC Name2-[[2-[7-[2-[bis(1H-pyrrol-2-yl)methyl]phenoxy]heptoxy]phenyl]-(1H-pyrrol-2-yl)methyl]-1H-pyrrole
SMILESc1c[nH]c(C(c2ccc[nH]2)c2ccccc2OCCCCCCCOc2ccccc2C(c2ccc[nH]2)c2ccc[nH]2)c1
InChIInChI=1S/C37H40N4O2/c1(2-8-26-42-34-20-6-4-14-28(34)36(30-16-10-22-38-30)31-17-11-23-39-31)3-9-27-43-35-21-7-5-15-29(35)37(32-18-12-24-40-32)33-19-13-25-41-33/h4-7,10-25,36-41H,1-3,8-9,26-27H2
InChIKeyIGEGYARORGHTDF-UHFFFAOYSA-N
XLogP8.77
TPSA81.62 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.75
LogP ≤ 58.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-[10-[2-[bis(1H-pyrrol-2-yl)methyl]phenoxy]decoxy]phenyl]-(1H-pyrrol-2-yl)methyl]-1H-pyrrole
CID 132500859
2-[[4-[4-[4-[bis(1H-pyrrol-2-yl)methyl]phenoxy]butoxy]phenyl]-(1H-pyrrol-2-yl)methyl]-1H-pyrrole
CID 132500856
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(1S)-1-(2-octoxyphenyl)ethanol
CID 55223229
(1S)-1-(2-octoxyphenyl)ethanamine
CID 78944069
(1S)-1-(2-heptoxyphenyl)ethanamine
CID 78936557
5-[2-[(1R)-1-hydroxyethyl]phenoxy]pentan-1-ol
CID 63364920
(1R)-1-(2-nonoxyphenyl)ethanol
CID 78944592
3-dodecoxy-1H-pyridin-2-one
CID 123606468
3-(4-phenoxybutoxy)-1H-pyridin-2-one
CID 82056040
(1S)-1-(2-heptoxyphenyl)propan-1-ol
CID 78944609

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[7-[2-[bis(1H-pyrrol-2-yl)methyl]phenoxy]heptoxy]phenyl]-(1H-pyrrol-2-yl)methyl]-1H-pyrrole?
The IUPAC name of 2-[[2-[7-[2-[bis(1H-pyrrol-2-yl)methyl]phenoxy]heptoxy]phenyl]-(1H-pyrrol-2-yl)methyl]-1H-pyrrole (CID 132500855) is 2-[[2-[7-[2-[bis(1H-pyrrol-2-yl)methyl]phenoxy]heptoxy]phenyl]-(1H-pyrrol-2-yl)methyl]-1H-pyrrole.
What is the SMILES notation for 2-[[2-[7-[2-[bis(1H-pyrrol-2-yl)methyl]phenoxy]heptoxy]phenyl]-(1H-pyrrol-2-yl)methyl]-1H-pyrrole?
The canonical SMILES for 2-[[2-[7-[2-[bis(1H-pyrrol-2-yl)methyl]phenoxy]heptoxy]phenyl]-(1H-pyrrol-2-yl)methyl]-1H-pyrrole is c1c[nH]c(C(c2ccc[nH]2)c2ccccc2OCCCCCCCOc2ccccc2C(c2ccc[nH]2)c2ccc[nH]2)c1.
What is the InChIKey of 2-[[2-[7-[2-[bis(1H-pyrrol-2-yl)methyl]phenoxy]heptoxy]phenyl]-(1H-pyrrol-2-yl)methyl]-1H-pyrrole?
The InChIKey is IGEGYARORGHTDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40N4O2/c1(2-8-26-42-34-20-6-4-14-28(34)36(30-16-10-22-38-30)31-17-11-23-39-31)3-9-27-43-35-21-7-5-15-29(35)37(32-18-12-24-40-32)33-19-13-25-41-33/h4-7,10-25,36-41H,1-3,8-9,26-27H2.
What are the key properties of 2-[[2-[7-[2-[bis(1H-pyrrol-2-yl)methyl]phenoxy]heptoxy]phenyl]-(1H-pyrrol-2-yl)methyl]-1H-pyrrole?
2-[[2-[7-[2-[bis(1H-pyrrol-2-yl)methyl]phenoxy]heptoxy]phenyl]-(1H-pyrrol-2-yl)methyl]-1H-pyrrole has a molecular weight of 572.75 g/mol, XLogP of 8.77, 16 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[7-[2-[bis(1H-pyrrol-2-yl)methyl]phenoxy]heptoxy]phenyl]-(1H-pyrrol-2-yl)methyl]-1H-pyrrole is sourced from PubChem (CID 132500855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).