2-[2,4-bis[5-(3-methoxyphenyl)-1H-pyrrol-2-yl]-5-[5-(3-methoxyphenyl)-3H-pyrrol-2-yl]phenyl]-4-(3-methoxyphenyl)-1H-pyrrole

C50H42N4O4 — CID 118529446

IUPAC2-[2,4-bis[5-(3-methoxyphenyl)-1H-pyrrol-2-yl]-5-[5-(3-methoxyphenyl)-3H-pyrrol-2-yl]phenyl]-4-(3-methoxyphenyl)-1H-pyrrole
SMILESCOc1cccc(C2=CCC(c3cc(-c4cc(-c5cccc(OC)c5)c[nH]4)c(-c4ccc(-c5cccc(OC)c5)[nH]4)cc3-c3ccc(-c4cccc(OC)c4)[nH]3)=N2)c1
InChIInChI=1S/C50H42N4O4/c1-55-36-13-5-9-31(23-36)35-27-50(51-30-35)43-29-41(48-21-18-45(53-48)33-11-7-15-38(25-33)57-3)40(47-20-17-44(52-47)32-10-6-14-37(24-32)56-2)28-42(43)49-22-19-46(54-49)34-12-8-16-39(26-34)58-4/h5-20,22-30,51-52,54H,21H2,1-4H3
InChIKeyJMJQDBLLKDTRQM-UHFFFAOYSA-N
MW762.91 g/mol
LogP11.94
Rot. Bonds12

About 2-[2,4-bis[5-(3-methoxyphenyl)-1H-pyrrol-2-yl]-5-[5-(3-methoxyphenyl)-3H-pyrrol-2-yl]phenyl]-4-(3-methoxyphenyl)-1H-pyrrole

2-[2,4-bis[5-(3-methoxyphenyl)-1H-pyrrol-2-yl]-5-[5-(3-methoxyphenyl)-3H-pyrrol-2-yl]phenyl]-4-(3-methoxyphenyl)-1H-pyrrole (PubChem CID 118529446) has the molecular formula C50H42N4O4 and a molecular weight of 762.91 g/mol. Its IUPAC name is 2-[2,4-bis[5-(3-methoxyphenyl)-1H-pyrrol-2-yl]-5-[5-(3-methoxyphenyl)-3H-pyrrol-2-yl]phenyl]-4-(3-methoxyphenyl)-1H-pyrrole.

Molecular Properties

Compound Name2-[2,4-bis[5-(3-methoxyphenyl)-1H-pyrrol-2-yl]-5-[5-(3-methoxyphenyl)-3H-pyrrol-2-yl]phenyl]-4-(3-methoxyphenyl)-1H-pyrrole
PubChem CID118529446
Molecular FormulaC50H42N4O4
Molecular Weight762.91 g/mol
Exact Mass762.32
IUPAC Name2-[2,4-bis[5-(3-methoxyphenyl)-1H-pyrrol-2-yl]-5-[5-(3-methoxyphenyl)-3H-pyrrol-2-yl]phenyl]-4-(3-methoxyphenyl)-1H-pyrrole
SMILESCOc1cccc(C2=CCC(c3cc(-c4cc(-c5cccc(OC)c5)c[nH]4)c(-c4ccc(-c5cccc(OC)c5)[nH]4)cc3-c3ccc(-c4cccc(OC)c4)[nH]3)=N2)c1
InChIInChI=1S/C50H42N4O4/c1-55-36-13-5-9-31(23-36)35-27-50(51-30-35)43-29-41(48-21-18-45(53-48)33-11-7-15-38(25-33)57-3)40(47-20-17-44(52-47)32-10-6-14-37(24-32)56-2)28-42(43)49-22-19-46(54-49)34-12-8-16-39(26-34)58-4/h5-20,22-30,51-52,54H,21H2,1-4H3
InChIKeyJMJQDBLLKDTRQM-UHFFFAOYSA-N
XLogP11.94
TPSA96.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.91
LogP ≤ 511.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[2,4-bis[5-(3-methoxyphenyl)-1H-pyrrol-2-yl]-5-[5-(3-methoxyphenyl)-3H-pyrrol-2-yl]phenyl]-4-(3-methoxyphenyl)-1H-pyrrole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2,4-bis[5-(3-methoxyphenyl)-1H-pyrrol-2-yl]-5-[5-(3-methoxyphenyl)-3H-pyrrol-2-yl]phenyl]-4-(3-methoxyphenyl)-1H-pyrrole?
The IUPAC name of 2-[2,4-bis[5-(3-methoxyphenyl)-1H-pyrrol-2-yl]-5-[5-(3-methoxyphenyl)-3H-pyrrol-2-yl]phenyl]-4-(3-methoxyphenyl)-1H-pyrrole (CID 118529446) is 2-[2,4-bis[5-(3-methoxyphenyl)-1H-pyrrol-2-yl]-5-[5-(3-methoxyphenyl)-3H-pyrrol-2-yl]phenyl]-4-(3-methoxyphenyl)-1H-pyrrole.
What is the SMILES notation for 2-[2,4-bis[5-(3-methoxyphenyl)-1H-pyrrol-2-yl]-5-[5-(3-methoxyphenyl)-3H-pyrrol-2-yl]phenyl]-4-(3-methoxyphenyl)-1H-pyrrole?
The canonical SMILES for 2-[2,4-bis[5-(3-methoxyphenyl)-1H-pyrrol-2-yl]-5-[5-(3-methoxyphenyl)-3H-pyrrol-2-yl]phenyl]-4-(3-methoxyphenyl)-1H-pyrrole is COc1cccc(C2=CCC(c3cc(-c4cc(-c5cccc(OC)c5)c[nH]4)c(-c4ccc(-c5cccc(OC)c5)[nH]4)cc3-c3ccc(-c4cccc(OC)c4)[nH]3)=N2)c1.
What is the InChIKey of 2-[2,4-bis[5-(3-methoxyphenyl)-1H-pyrrol-2-yl]-5-[5-(3-methoxyphenyl)-3H-pyrrol-2-yl]phenyl]-4-(3-methoxyphenyl)-1H-pyrrole?
The InChIKey is JMJQDBLLKDTRQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H42N4O4/c1-55-36-13-5-9-31(23-36)35-27-50(51-30-35)43-29-41(48-21-18-45(53-48)33-11-7-15-38(25-33)57-3)40(47-20-17-44(52-47)32-10-6-14-37(24-32)56-2)28-42(43)49-22-19-46(54-49)34-12-8-16-39(26-34)58-4/h5-20,22-30,51-52,54H,21H2,1-4H3.
What are the key properties of 2-[2,4-bis[5-(3-methoxyphenyl)-1H-pyrrol-2-yl]-5-[5-(3-methoxyphenyl)-3H-pyrrol-2-yl]phenyl]-4-(3-methoxyphenyl)-1H-pyrrole?
2-[2,4-bis[5-(3-methoxyphenyl)-1H-pyrrol-2-yl]-5-[5-(3-methoxyphenyl)-3H-pyrrol-2-yl]phenyl]-4-(3-methoxyphenyl)-1H-pyrrole has a molecular weight of 762.91 g/mol, XLogP of 11.94, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-bis[5-(3-methoxyphenyl)-1H-pyrrol-2-yl]-5-[5-(3-methoxyphenyl)-3H-pyrrol-2-yl]phenyl]-4-(3-methoxyphenyl)-1H-pyrrole is sourced from PubChem (CID 118529446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).