2-[[3-[3-[bis(1H-pyrrol-2-yl)methyl]-2-methoxyphenyl]-2-methoxyphenyl]-(1H-pyrrol-2-yl)methyl]-1H-pyrrole

C32H30N4O2 — CID 134948852

IUPAC2-[[3-[3-[bis(1H-pyrrol-2-yl)methyl]-2-methoxyphenyl]-2-methoxyphenyl]-(1H-pyrrol-2-yl)methyl]-1H-pyrrole
SMILESCOc1c(-c2cccc(C(c3ccc[nH]3)c3ccc[nH]3)c2OC)cccc1C(c1ccc[nH]1)c1ccc[nH]1
InChIInChI=1S/C32H30N4O2/c1-37-31-21(9-3-11-23(31)29(25-13-5-17-33-25)26-14-6-18-34-26)22-10-4-12-24(32(22)38-2)30(27-15-7-19-35-27)28-16-8-20-36-28/h3-20,29-30,33-36H,1-2H3
InChIKeyKBFSBKKFWNAASR-UHFFFAOYSA-N
MW502.62 g/mol
LogP7.04
Rot. Bonds9

About 2-[[3-[3-[bis(1H-pyrrol-2-yl)methyl]-2-methoxyphenyl]-2-methoxyphenyl]-(1H-pyrrol-2-yl)methyl]-1H-pyrrole

2-[[3-[3-[bis(1H-pyrrol-2-yl)methyl]-2-methoxyphenyl]-2-methoxyphenyl]-(1H-pyrrol-2-yl)methyl]-1H-pyrrole (PubChem CID 134948852) has the molecular formula C32H30N4O2 and a molecular weight of 502.62 g/mol. Its IUPAC name is 2-[[3-[3-[bis(1H-pyrrol-2-yl)methyl]-2-methoxyphenyl]-2-methoxyphenyl]-(1H-pyrrol-2-yl)methyl]-1H-pyrrole.

Molecular Properties

Compound Name2-[[3-[3-[bis(1H-pyrrol-2-yl)methyl]-2-methoxyphenyl]-2-methoxyphenyl]-(1H-pyrrol-2-yl)methyl]-1H-pyrrole
PubChem CID134948852
Molecular FormulaC32H30N4O2
Molecular Weight502.62 g/mol
Exact Mass502.24
IUPAC Name2-[[3-[3-[bis(1H-pyrrol-2-yl)methyl]-2-methoxyphenyl]-2-methoxyphenyl]-(1H-pyrrol-2-yl)methyl]-1H-pyrrole
SMILESCOc1c(-c2cccc(C(c3ccc[nH]3)c3ccc[nH]3)c2OC)cccc1C(c1ccc[nH]1)c1ccc[nH]1
InChIInChI=1S/C32H30N4O2/c1-37-31-21(9-3-11-23(31)29(25-13-5-17-33-25)26-14-6-18-34-26)22-10-4-12-24(32(22)38-2)30(27-15-7-19-35-27)28-16-8-20-36-28/h3-20,29-30,33-36H,1-2H3
InChIKeyKBFSBKKFWNAASR-UHFFFAOYSA-N
XLogP7.04
TPSA81.62 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.62
LogP ≤ 57.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[3-[bis(1H-pyrrol-2-yl)methyl]-2-methoxyphenyl]-2-methoxyphenyl]-(1H-pyrrol-2-yl)methyl]-1H-pyrrole?
The IUPAC name of 2-[[3-[3-[bis(1H-pyrrol-2-yl)methyl]-2-methoxyphenyl]-2-methoxyphenyl]-(1H-pyrrol-2-yl)methyl]-1H-pyrrole (CID 134948852) is 2-[[3-[3-[bis(1H-pyrrol-2-yl)methyl]-2-methoxyphenyl]-2-methoxyphenyl]-(1H-pyrrol-2-yl)methyl]-1H-pyrrole.
What is the SMILES notation for 2-[[3-[3-[bis(1H-pyrrol-2-yl)methyl]-2-methoxyphenyl]-2-methoxyphenyl]-(1H-pyrrol-2-yl)methyl]-1H-pyrrole?
The canonical SMILES for 2-[[3-[3-[bis(1H-pyrrol-2-yl)methyl]-2-methoxyphenyl]-2-methoxyphenyl]-(1H-pyrrol-2-yl)methyl]-1H-pyrrole is COc1c(-c2cccc(C(c3ccc[nH]3)c3ccc[nH]3)c2OC)cccc1C(c1ccc[nH]1)c1ccc[nH]1.
What is the InChIKey of 2-[[3-[3-[bis(1H-pyrrol-2-yl)methyl]-2-methoxyphenyl]-2-methoxyphenyl]-(1H-pyrrol-2-yl)methyl]-1H-pyrrole?
The InChIKey is KBFSBKKFWNAASR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N4O2/c1-37-31-21(9-3-11-23(31)29(25-13-5-17-33-25)26-14-6-18-34-26)22-10-4-12-24(32(22)38-2)30(27-15-7-19-35-27)28-16-8-20-36-28/h3-20,29-30,33-36H,1-2H3.
What are the key properties of 2-[[3-[3-[bis(1H-pyrrol-2-yl)methyl]-2-methoxyphenyl]-2-methoxyphenyl]-(1H-pyrrol-2-yl)methyl]-1H-pyrrole?
2-[[3-[3-[bis(1H-pyrrol-2-yl)methyl]-2-methoxyphenyl]-2-methoxyphenyl]-(1H-pyrrol-2-yl)methyl]-1H-pyrrole has a molecular weight of 502.62 g/mol, XLogP of 7.04, 9 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[3-[bis(1H-pyrrol-2-yl)methyl]-2-methoxyphenyl]-2-methoxyphenyl]-(1H-pyrrol-2-yl)methyl]-1H-pyrrole is sourced from PubChem (CID 134948852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).