2-[[2-[10-[2-[bis(1H-pyrrol-2-yl)methyl]phenoxy]decoxy]phenyl]-(1H-pyrrol-2-yl)methyl]-1H-pyrrole

C40H46N4O2 — CID 132500859

IUPAC2-[[2-[10-[2-[bis(1H-pyrrol-2-yl)methyl]phenoxy]decoxy]phenyl]-(1H-pyrrol-2-yl)methyl]-1H-pyrrole
SMILESc1c[nH]c(C(c2ccc[nH]2)c2ccccc2OCCCCCCCCCCOc2ccccc2C(c2ccc[nH]2)c2ccc[nH]2)c1
InChIInChI=1S/C40H46N4O2/c1(3-5-11-29-45-37-23-9-7-17-31(37)39(33-19-13-25-41-33)34-20-14-26-42-34)2-4-6-12-30-46-38-24-10-8-18-32(38)40(35-21-15-27-43-35)36-22-16-28-44-36/h7-10,13-28,39-44H,1-6,11-12,29-30H2
InChIKeyIZLBTLYXEZVTQW-UHFFFAOYSA-N
MW614.83 g/mol
LogP9.94
Rot. Bonds19

About 2-[[2-[10-[2-[bis(1H-pyrrol-2-yl)methyl]phenoxy]decoxy]phenyl]-(1H-pyrrol-2-yl)methyl]-1H-pyrrole

2-[[2-[10-[2-[bis(1H-pyrrol-2-yl)methyl]phenoxy]decoxy]phenyl]-(1H-pyrrol-2-yl)methyl]-1H-pyrrole (PubChem CID 132500859) has the molecular formula C40H46N4O2 and a molecular weight of 614.83 g/mol. Its IUPAC name is 2-[[2-[10-[2-[bis(1H-pyrrol-2-yl)methyl]phenoxy]decoxy]phenyl]-(1H-pyrrol-2-yl)methyl]-1H-pyrrole.

Molecular Properties

Compound Name2-[[2-[10-[2-[bis(1H-pyrrol-2-yl)methyl]phenoxy]decoxy]phenyl]-(1H-pyrrol-2-yl)methyl]-1H-pyrrole
PubChem CID132500859
Molecular FormulaC40H46N4O2
Molecular Weight614.83 g/mol
Exact Mass614.36
IUPAC Name2-[[2-[10-[2-[bis(1H-pyrrol-2-yl)methyl]phenoxy]decoxy]phenyl]-(1H-pyrrol-2-yl)methyl]-1H-pyrrole
SMILESc1c[nH]c(C(c2ccc[nH]2)c2ccccc2OCCCCCCCCCCOc2ccccc2C(c2ccc[nH]2)c2ccc[nH]2)c1
InChIInChI=1S/C40H46N4O2/c1(3-5-11-29-45-37-23-9-7-17-31(37)39(33-19-13-25-41-33)34-20-14-26-42-34)2-4-6-12-30-46-38-24-10-8-18-32(38)40(35-21-15-27-43-35)36-22-16-28-44-36/h7-10,13-28,39-44H,1-6,11-12,29-30H2
InChIKeyIZLBTLYXEZVTQW-UHFFFAOYSA-N
XLogP9.94
TPSA81.62 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.83
LogP ≤ 59.94
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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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[10-[2-[bis(1H-pyrrol-2-yl)methyl]phenoxy]decoxy]phenyl]-(1H-pyrrol-2-yl)methyl]-1H-pyrrole?
The IUPAC name of 2-[[2-[10-[2-[bis(1H-pyrrol-2-yl)methyl]phenoxy]decoxy]phenyl]-(1H-pyrrol-2-yl)methyl]-1H-pyrrole (CID 132500859) is 2-[[2-[10-[2-[bis(1H-pyrrol-2-yl)methyl]phenoxy]decoxy]phenyl]-(1H-pyrrol-2-yl)methyl]-1H-pyrrole.
What is the SMILES notation for 2-[[2-[10-[2-[bis(1H-pyrrol-2-yl)methyl]phenoxy]decoxy]phenyl]-(1H-pyrrol-2-yl)methyl]-1H-pyrrole?
The canonical SMILES for 2-[[2-[10-[2-[bis(1H-pyrrol-2-yl)methyl]phenoxy]decoxy]phenyl]-(1H-pyrrol-2-yl)methyl]-1H-pyrrole is c1c[nH]c(C(c2ccc[nH]2)c2ccccc2OCCCCCCCCCCOc2ccccc2C(c2ccc[nH]2)c2ccc[nH]2)c1.
What is the InChIKey of 2-[[2-[10-[2-[bis(1H-pyrrol-2-yl)methyl]phenoxy]decoxy]phenyl]-(1H-pyrrol-2-yl)methyl]-1H-pyrrole?
The InChIKey is IZLBTLYXEZVTQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46N4O2/c1(3-5-11-29-45-37-23-9-7-17-31(37)39(33-19-13-25-41-33)34-20-14-26-42-34)2-4-6-12-30-46-38-24-10-8-18-32(38)40(35-21-15-27-43-35)36-22-16-28-44-36/h7-10,13-28,39-44H,1-6,11-12,29-30H2.
What are the key properties of 2-[[2-[10-[2-[bis(1H-pyrrol-2-yl)methyl]phenoxy]decoxy]phenyl]-(1H-pyrrol-2-yl)methyl]-1H-pyrrole?
2-[[2-[10-[2-[bis(1H-pyrrol-2-yl)methyl]phenoxy]decoxy]phenyl]-(1H-pyrrol-2-yl)methyl]-1H-pyrrole has a molecular weight of 614.83 g/mol, XLogP of 9.94, 19 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[10-[2-[bis(1H-pyrrol-2-yl)methyl]phenoxy]decoxy]phenyl]-(1H-pyrrol-2-yl)methyl]-1H-pyrrole is sourced from PubChem (CID 132500859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).