4-[5-(2,5-dipyridin-3-ylpyrrol-1-yl)-2-methylphenyl]-N,N-bis(4-methoxyphenyl)aniline

C41H34N4O2 — CID 70666310

IUPAC4-[5-(2,5-dipyridin-3-ylpyrrol-1-yl)-2-methylphenyl]-N,N-bis(4-methoxyphenyl)aniline
SMILESCOc1ccc(N(c2ccc(OC)cc2)c2ccc(-c3cc(-n4c(-c5cccnc5)ccc4-c4cccnc4)ccc3C)cc2)cc1
InChIInChI=1S/C41H34N4O2/c1-29-8-11-36(45-40(31-6-4-24-42-27-31)22-23-41(45)32-7-5-25-43-28-32)26-39(29)30-9-12-33(13-10-30)44(34-14-18-37(46-2)19-15-34)35-16-20-38(47-3)21-17-35/h4-28H,1-3H3
InChIKeyUYPWGZGZGPUDET-UHFFFAOYSA-N
MW614.75 g/mol
LogP10.06
Rot. Bonds9

About 4-[5-(2,5-dipyridin-3-ylpyrrol-1-yl)-2-methylphenyl]-N,N-bis(4-methoxyphenyl)aniline

4-[5-(2,5-dipyridin-3-ylpyrrol-1-yl)-2-methylphenyl]-N,N-bis(4-methoxyphenyl)aniline (PubChem CID 70666310) has the molecular formula C41H34N4O2 and a molecular weight of 614.75 g/mol. Its IUPAC name is 4-[5-(2,5-dipyridin-3-ylpyrrol-1-yl)-2-methylphenyl]-N,N-bis(4-methoxyphenyl)aniline.

Molecular Properties

Compound Name4-[5-(2,5-dipyridin-3-ylpyrrol-1-yl)-2-methylphenyl]-N,N-bis(4-methoxyphenyl)aniline
PubChem CID70666310
Molecular FormulaC41H34N4O2
Molecular Weight614.75 g/mol
Exact Mass614.27
IUPAC Name4-[5-(2,5-dipyridin-3-ylpyrrol-1-yl)-2-methylphenyl]-N,N-bis(4-methoxyphenyl)aniline
SMILESCOc1ccc(N(c2ccc(OC)cc2)c2ccc(-c3cc(-n4c(-c5cccnc5)ccc4-c4cccnc4)ccc3C)cc2)cc1
InChIInChI=1S/C41H34N4O2/c1-29-8-11-36(45-40(31-6-4-24-42-27-31)22-23-41(45)32-7-5-25-43-28-32)26-39(29)30-9-12-33(13-10-30)44(34-14-18-37(46-2)19-15-34)35-16-20-38(47-3)21-17-35/h4-28H,1-3H3
InChIKeyUYPWGZGZGPUDET-UHFFFAOYSA-N
XLogP10.06
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.75
LogP ≤ 510.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(2,5-dipyridin-3-ylpyrrol-1-yl)-2-methylphenyl]-N,N-bis(4-methoxyphenyl)aniline?
The IUPAC name of 4-[5-(2,5-dipyridin-3-ylpyrrol-1-yl)-2-methylphenyl]-N,N-bis(4-methoxyphenyl)aniline (CID 70666310) is 4-[5-(2,5-dipyridin-3-ylpyrrol-1-yl)-2-methylphenyl]-N,N-bis(4-methoxyphenyl)aniline.
What is the SMILES notation for 4-[5-(2,5-dipyridin-3-ylpyrrol-1-yl)-2-methylphenyl]-N,N-bis(4-methoxyphenyl)aniline?
The canonical SMILES for 4-[5-(2,5-dipyridin-3-ylpyrrol-1-yl)-2-methylphenyl]-N,N-bis(4-methoxyphenyl)aniline is COc1ccc(N(c2ccc(OC)cc2)c2ccc(-c3cc(-n4c(-c5cccnc5)ccc4-c4cccnc4)ccc3C)cc2)cc1.
What is the InChIKey of 4-[5-(2,5-dipyridin-3-ylpyrrol-1-yl)-2-methylphenyl]-N,N-bis(4-methoxyphenyl)aniline?
The InChIKey is UYPWGZGZGPUDET-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H34N4O2/c1-29-8-11-36(45-40(31-6-4-24-42-27-31)22-23-41(45)32-7-5-25-43-28-32)26-39(29)30-9-12-33(13-10-30)44(34-14-18-37(46-2)19-15-34)35-16-20-38(47-3)21-17-35/h4-28H,1-3H3.
What are the key properties of 4-[5-(2,5-dipyridin-3-ylpyrrol-1-yl)-2-methylphenyl]-N,N-bis(4-methoxyphenyl)aniline?
4-[5-(2,5-dipyridin-3-ylpyrrol-1-yl)-2-methylphenyl]-N,N-bis(4-methoxyphenyl)aniline has a molecular weight of 614.75 g/mol, XLogP of 10.06, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2,5-dipyridin-3-ylpyrrol-1-yl)-2-methylphenyl]-N,N-bis(4-methoxyphenyl)aniline is sourced from PubChem (CID 70666310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).