4-methyl-N-[4-[1-methyl-5-[4-[(4-methylcyclohexa-1,3-dien-1-yl)amino]phenyl]pyrrol-2-yl]phenyl]aniline

C31H31N3 — CID 154692023

IUPAC4-methyl-N-[4-[1-methyl-5-[4-[(4-methylcyclohexa-1,3-dien-1-yl)amino]phenyl]pyrrol-2-yl]phenyl]aniline
SMILESCC1=CC=C(Nc2ccc(-c3ccc(-c4ccc(Nc5ccc(C)cc5)cc4)n3C)cc2)CC1
InChIInChI=1S/C31H31N3/c1-22-4-12-26(13-5-22)32-28-16-8-24(9-17-28)30-20-21-31(34(30)3)25-10-18-29(19-11-25)33-27-14-6-23(2)7-15-27/h4-6,8-14,16-21,32-33H,7,15H2,1-3H3
InChIKeyXTHMRQYSXCOVEH-UHFFFAOYSA-N
MW445.61 g/mol
LogP8.45
Rot. Bonds6

About 4-methyl-N-[4-[1-methyl-5-[4-[(4-methylcyclohexa-1,3-dien-1-yl)amino]phenyl]pyrrol-2-yl]phenyl]aniline

4-methyl-N-[4-[1-methyl-5-[4-[(4-methylcyclohexa-1,3-dien-1-yl)amino]phenyl]pyrrol-2-yl]phenyl]aniline (PubChem CID 154692023) has the molecular formula C31H31N3 and a molecular weight of 445.61 g/mol. Its IUPAC name is 4-methyl-N-[4-[1-methyl-5-[4-[(4-methylcyclohexa-1,3-dien-1-yl)amino]phenyl]pyrrol-2-yl]phenyl]aniline.

Molecular Properties

Compound Name4-methyl-N-[4-[1-methyl-5-[4-[(4-methylcyclohexa-1,3-dien-1-yl)amino]phenyl]pyrrol-2-yl]phenyl]aniline
PubChem CID154692023
Molecular FormulaC31H31N3
Molecular Weight445.61 g/mol
Exact Mass445.25
IUPAC Name4-methyl-N-[4-[1-methyl-5-[4-[(4-methylcyclohexa-1,3-dien-1-yl)amino]phenyl]pyrrol-2-yl]phenyl]aniline
SMILESCC1=CC=C(Nc2ccc(-c3ccc(-c4ccc(Nc5ccc(C)cc5)cc4)n3C)cc2)CC1
InChIInChI=1S/C31H31N3/c1-22-4-12-26(13-5-22)32-28-16-8-24(9-17-28)30-20-21-31(34(30)3)25-10-18-29(19-11-25)33-27-14-6-23(2)7-15-27/h4-6,8-14,16-21,32-33H,7,15H2,1-3H3
InChIKeyXTHMRQYSXCOVEH-UHFFFAOYSA-N
XLogP8.45
TPSA28.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.61
LogP ≤ 58.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[4-[1-methyl-5-[4-[(4-methylcyclohexa-1,3-dien-1-yl)amino]phenyl]pyrrol-2-yl]phenyl]aniline?
The IUPAC name of 4-methyl-N-[4-[1-methyl-5-[4-[(4-methylcyclohexa-1,3-dien-1-yl)amino]phenyl]pyrrol-2-yl]phenyl]aniline (CID 154692023) is 4-methyl-N-[4-[1-methyl-5-[4-[(4-methylcyclohexa-1,3-dien-1-yl)amino]phenyl]pyrrol-2-yl]phenyl]aniline.
What is the SMILES notation for 4-methyl-N-[4-[1-methyl-5-[4-[(4-methylcyclohexa-1,3-dien-1-yl)amino]phenyl]pyrrol-2-yl]phenyl]aniline?
The canonical SMILES for 4-methyl-N-[4-[1-methyl-5-[4-[(4-methylcyclohexa-1,3-dien-1-yl)amino]phenyl]pyrrol-2-yl]phenyl]aniline is CC1=CC=C(Nc2ccc(-c3ccc(-c4ccc(Nc5ccc(C)cc5)cc4)n3C)cc2)CC1.
What is the InChIKey of 4-methyl-N-[4-[1-methyl-5-[4-[(4-methylcyclohexa-1,3-dien-1-yl)amino]phenyl]pyrrol-2-yl]phenyl]aniline?
The InChIKey is XTHMRQYSXCOVEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3/c1-22-4-12-26(13-5-22)32-28-16-8-24(9-17-28)30-20-21-31(34(30)3)25-10-18-29(19-11-25)33-27-14-6-23(2)7-15-27/h4-6,8-14,16-21,32-33H,7,15H2,1-3H3.
What are the key properties of 4-methyl-N-[4-[1-methyl-5-[4-[(4-methylcyclohexa-1,3-dien-1-yl)amino]phenyl]pyrrol-2-yl]phenyl]aniline?
4-methyl-N-[4-[1-methyl-5-[4-[(4-methylcyclohexa-1,3-dien-1-yl)amino]phenyl]pyrrol-2-yl]phenyl]aniline has a molecular weight of 445.61 g/mol, XLogP of 8.45, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[4-[1-methyl-5-[4-[(4-methylcyclohexa-1,3-dien-1-yl)amino]phenyl]pyrrol-2-yl]phenyl]aniline is sourced from PubChem (CID 154692023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).