2-methyl-4-[4-[4-(5-methyl-1-phenylpyrrol-3-yl)-1-phenylpyrrol-3-yl]-1-phenylpyrrol-3-yl]-1-phenylpyrrole

C42H34N4 — CID 102309649

IUPAC2-methyl-4-[4-[4-(5-methyl-1-phenylpyrrol-3-yl)-1-phenylpyrrol-3-yl]-1-phenylpyrrol-3-yl]-1-phenylpyrrole
SMILESCc1cc(-c2cn(-c3ccccc3)cc2-c2cn(-c3ccccc3)cc2-c2cc(C)n(-c3ccccc3)c2)cn1-c1ccccc1
InChIInChI=1S/C42H34N4/c1-31-23-33(25-45(31)37-19-11-5-12-20-37)39-27-43(35-15-7-3-8-16-35)29-41(39)42-30-44(36-17-9-4-10-18-36)28-40(42)34-24-32(2)46(26-34)38-21-13-6-14-22-38/h3-30H,1-2H3
InChIKeyQQAGHMPHUCMAQG-UHFFFAOYSA-N
MW594.76 g/mol
LogP10.47
Rot. Bonds7

About 2-methyl-4-[4-[4-(5-methyl-1-phenylpyrrol-3-yl)-1-phenylpyrrol-3-yl]-1-phenylpyrrol-3-yl]-1-phenylpyrrole

2-methyl-4-[4-[4-(5-methyl-1-phenylpyrrol-3-yl)-1-phenylpyrrol-3-yl]-1-phenylpyrrol-3-yl]-1-phenylpyrrole (PubChem CID 102309649) has the molecular formula C42H34N4 and a molecular weight of 594.76 g/mol. Its IUPAC name is 2-methyl-4-[4-[4-(5-methyl-1-phenylpyrrol-3-yl)-1-phenylpyrrol-3-yl]-1-phenylpyrrol-3-yl]-1-phenylpyrrole.

Molecular Properties

Compound Name2-methyl-4-[4-[4-(5-methyl-1-phenylpyrrol-3-yl)-1-phenylpyrrol-3-yl]-1-phenylpyrrol-3-yl]-1-phenylpyrrole
PubChem CID102309649
Molecular FormulaC42H34N4
Molecular Weight594.76 g/mol
Exact Mass594.28
IUPAC Name2-methyl-4-[4-[4-(5-methyl-1-phenylpyrrol-3-yl)-1-phenylpyrrol-3-yl]-1-phenylpyrrol-3-yl]-1-phenylpyrrole
SMILESCc1cc(-c2cn(-c3ccccc3)cc2-c2cn(-c3ccccc3)cc2-c2cc(C)n(-c3ccccc3)c2)cn1-c1ccccc1
InChIInChI=1S/C42H34N4/c1-31-23-33(25-45(31)37-19-11-5-12-20-37)39-27-43(35-15-7-3-8-16-35)29-41(39)42-30-44(36-17-9-4-10-18-36)28-40(42)34-24-32(2)46(26-34)38-21-13-6-14-22-38/h3-30H,1-2H3
InChIKeyQQAGHMPHUCMAQG-UHFFFAOYSA-N
XLogP10.47
TPSA19.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.76
LogP ≤ 510.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[4-[4-(5-methyl-1-phenylpyrrol-3-yl)-1-phenylpyrrol-3-yl]-1-phenylpyrrol-3-yl]-1-phenylpyrrole?
The IUPAC name of 2-methyl-4-[4-[4-(5-methyl-1-phenylpyrrol-3-yl)-1-phenylpyrrol-3-yl]-1-phenylpyrrol-3-yl]-1-phenylpyrrole (CID 102309649) is 2-methyl-4-[4-[4-(5-methyl-1-phenylpyrrol-3-yl)-1-phenylpyrrol-3-yl]-1-phenylpyrrol-3-yl]-1-phenylpyrrole.
What is the SMILES notation for 2-methyl-4-[4-[4-(5-methyl-1-phenylpyrrol-3-yl)-1-phenylpyrrol-3-yl]-1-phenylpyrrol-3-yl]-1-phenylpyrrole?
The canonical SMILES for 2-methyl-4-[4-[4-(5-methyl-1-phenylpyrrol-3-yl)-1-phenylpyrrol-3-yl]-1-phenylpyrrol-3-yl]-1-phenylpyrrole is Cc1cc(-c2cn(-c3ccccc3)cc2-c2cn(-c3ccccc3)cc2-c2cc(C)n(-c3ccccc3)c2)cn1-c1ccccc1.
What is the InChIKey of 2-methyl-4-[4-[4-(5-methyl-1-phenylpyrrol-3-yl)-1-phenylpyrrol-3-yl]-1-phenylpyrrol-3-yl]-1-phenylpyrrole?
The InChIKey is QQAGHMPHUCMAQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H34N4/c1-31-23-33(25-45(31)37-19-11-5-12-20-37)39-27-43(35-15-7-3-8-16-35)29-41(39)42-30-44(36-17-9-4-10-18-36)28-40(42)34-24-32(2)46(26-34)38-21-13-6-14-22-38/h3-30H,1-2H3.
What are the key properties of 2-methyl-4-[4-[4-(5-methyl-1-phenylpyrrol-3-yl)-1-phenylpyrrol-3-yl]-1-phenylpyrrol-3-yl]-1-phenylpyrrole?
2-methyl-4-[4-[4-(5-methyl-1-phenylpyrrol-3-yl)-1-phenylpyrrol-3-yl]-1-phenylpyrrol-3-yl]-1-phenylpyrrole has a molecular weight of 594.76 g/mol, XLogP of 10.47, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[4-[4-(5-methyl-1-phenylpyrrol-3-yl)-1-phenylpyrrol-3-yl]-1-phenylpyrrol-3-yl]-1-phenylpyrrole is sourced from PubChem (CID 102309649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).