2-[[4-[4-[4-[bis(1H-pyrrol-2-yl)methyl]phenoxy]butoxy]phenyl]-(1H-pyrrol-2-yl)methyl]-1H-pyrrole

C34H34N4O2 — CID 132500856

IUPAC2-[[4-[4-[4-[bis(1H-pyrrol-2-yl)methyl]phenoxy]butoxy]phenyl]-(1H-pyrrol-2-yl)methyl]-1H-pyrrole
SMILESc1c[nH]c(C(c2ccc(OCCCCOc3ccc(C(c4ccc[nH]4)c4ccc[nH]4)cc3)cc2)c2ccc[nH]2)c1
InChIInChI=1S/C34H34N4O2/c1(23-39-27-15-11-25(12-16-27)33(29-7-3-19-35-29)30-8-4-20-36-30)2-24-40-28-17-13-26(14-18-28)34(31-9-5-21-37-31)32-10-6-22-38-32/h3-22,33-38H,1-2,23-24H2
InChIKeyUDYISYNWPCZOGA-UHFFFAOYSA-N
MW530.67 g/mol
LogP7.60
Rot. Bonds13

About 2-[[4-[4-[4-[bis(1H-pyrrol-2-yl)methyl]phenoxy]butoxy]phenyl]-(1H-pyrrol-2-yl)methyl]-1H-pyrrole

2-[[4-[4-[4-[bis(1H-pyrrol-2-yl)methyl]phenoxy]butoxy]phenyl]-(1H-pyrrol-2-yl)methyl]-1H-pyrrole (PubChem CID 132500856) has the molecular formula C34H34N4O2 and a molecular weight of 530.67 g/mol. Its IUPAC name is 2-[[4-[4-[4-[bis(1H-pyrrol-2-yl)methyl]phenoxy]butoxy]phenyl]-(1H-pyrrol-2-yl)methyl]-1H-pyrrole.

Molecular Properties

Compound Name2-[[4-[4-[4-[bis(1H-pyrrol-2-yl)methyl]phenoxy]butoxy]phenyl]-(1H-pyrrol-2-yl)methyl]-1H-pyrrole
PubChem CID132500856
Molecular FormulaC34H34N4O2
Molecular Weight530.67 g/mol
Exact Mass530.27
IUPAC Name2-[[4-[4-[4-[bis(1H-pyrrol-2-yl)methyl]phenoxy]butoxy]phenyl]-(1H-pyrrol-2-yl)methyl]-1H-pyrrole
SMILESc1c[nH]c(C(c2ccc(OCCCCOc3ccc(C(c4ccc[nH]4)c4ccc[nH]4)cc3)cc2)c2ccc[nH]2)c1
InChIInChI=1S/C34H34N4O2/c1(23-39-27-15-11-25(12-16-27)33(29-7-3-19-35-29)30-8-4-20-36-30)2-24-40-28-17-13-26(14-18-28)34(31-9-5-21-37-31)32-10-6-22-38-32/h3-22,33-38H,1-2,23-24H2
InChIKeyUDYISYNWPCZOGA-UHFFFAOYSA-N
XLogP7.60
TPSA81.62 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.67
LogP ≤ 57.60
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-[3-[4-[bis(1H-pyrrol-2-yl)methyl]phenoxy]propyl]isoindole-1,3-dione
CID 58012902
1-[phenyl-(4-propoxyphenyl)methyl]-4-propoxybenzene
CID 91374788
4-[(4-hydroxyphenyl)-(4-octoxyphenyl)methyl]phenol
CID 139680451
[4-[6-[4-(diaminomethyl)phenoxy]hexoxy]phenyl]methanediamine
CID 100964833
3-(4-phenoxybutoxy)-1H-pyridin-2-one
CID 82056040
2-[(3-iodophenyl)-(1H-pyrrol-2-yl)methyl]-1H-pyrrole
CID 10807638
2-[bis(1H-pyrrol-2-yl)methyl]-3-methylpyrazine
CID 171372009
4-(4-phenoxybutoxy)butoxybenzene
CID 22399981
3-[3-(4-methoxyphenoxy)propoxy]-1H-pyridin-2-one
CID 82056039
2-trimethylsilylethyl 4-[[5-(4-methylbenzoyl)-1H-pyrrol-2-yl]-(1H-pyrrol-2-yl)methyl]benzoate
CID 10928999
3-[bis(1H-pyrrol-2-yl)methyl]-5-fluoropyridine
CID 171371811
1-propan-2-yl-4-[5-[2-(2-propoxyethoxy)ethoxy]pentoxy]benzene
CID 176559998

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[4-[bis(1H-pyrrol-2-yl)methyl]phenoxy]butoxy]phenyl]-(1H-pyrrol-2-yl)methyl]-1H-pyrrole?
The IUPAC name of 2-[[4-[4-[4-[bis(1H-pyrrol-2-yl)methyl]phenoxy]butoxy]phenyl]-(1H-pyrrol-2-yl)methyl]-1H-pyrrole (CID 132500856) is 2-[[4-[4-[4-[bis(1H-pyrrol-2-yl)methyl]phenoxy]butoxy]phenyl]-(1H-pyrrol-2-yl)methyl]-1H-pyrrole.
What is the SMILES notation for 2-[[4-[4-[4-[bis(1H-pyrrol-2-yl)methyl]phenoxy]butoxy]phenyl]-(1H-pyrrol-2-yl)methyl]-1H-pyrrole?
The canonical SMILES for 2-[[4-[4-[4-[bis(1H-pyrrol-2-yl)methyl]phenoxy]butoxy]phenyl]-(1H-pyrrol-2-yl)methyl]-1H-pyrrole is c1c[nH]c(C(c2ccc(OCCCCOc3ccc(C(c4ccc[nH]4)c4ccc[nH]4)cc3)cc2)c2ccc[nH]2)c1.
What is the InChIKey of 2-[[4-[4-[4-[bis(1H-pyrrol-2-yl)methyl]phenoxy]butoxy]phenyl]-(1H-pyrrol-2-yl)methyl]-1H-pyrrole?
The InChIKey is UDYISYNWPCZOGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N4O2/c1(23-39-27-15-11-25(12-16-27)33(29-7-3-19-35-29)30-8-4-20-36-30)2-24-40-28-17-13-26(14-18-28)34(31-9-5-21-37-31)32-10-6-22-38-32/h3-22,33-38H,1-2,23-24H2.
What are the key properties of 2-[[4-[4-[4-[bis(1H-pyrrol-2-yl)methyl]phenoxy]butoxy]phenyl]-(1H-pyrrol-2-yl)methyl]-1H-pyrrole?
2-[[4-[4-[4-[bis(1H-pyrrol-2-yl)methyl]phenoxy]butoxy]phenyl]-(1H-pyrrol-2-yl)methyl]-1H-pyrrole has a molecular weight of 530.67 g/mol, XLogP of 7.60, 13 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-[4-[bis(1H-pyrrol-2-yl)methyl]phenoxy]butoxy]phenyl]-(1H-pyrrol-2-yl)methyl]-1H-pyrrole is sourced from PubChem (CID 132500856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).