4-(2,4-dimethylphenyl)-2-[4-(3,5-dimethyl-4-phenylphenyl)-1-(4-phenylphenyl)pyrrol-2-yl]-1-phenylpyrrole

C48H40N2 — CID 57220515

IUPAC4-(2,4-dimethylphenyl)-2-[4-(3,5-dimethyl-4-phenylphenyl)-1-(4-phenylphenyl)pyrrol-2-yl]-1-phenylpyrrole
SMILESCc1ccc(-c2cc(-c3cc(-c4cc(C)c(-c5ccccc5)c(C)c4)cn3-c3ccc(-c4ccccc4)cc3)n(-c3ccccc3)c2)c(C)c1
InChIInChI=1S/C48H40N2/c1-33-20-25-45(34(2)26-33)42-30-47(50(32-42)43-18-12-7-13-19-43)46-29-41(40-27-35(3)48(36(4)28-40)39-16-10-6-11-17-39)31-49(46)44-23-21-38(22-24-44)37-14-8-5-9-15-37/h5-32H,1-4H3
InChIKeyAZHLCOXOPHNYKP-UHFFFAOYSA-N
MW644.86 g/mol
LogP12.84
Rot. Bonds7

About 4-(2,4-dimethylphenyl)-2-[4-(3,5-dimethyl-4-phenylphenyl)-1-(4-phenylphenyl)pyrrol-2-yl]-1-phenylpyrrole

4-(2,4-dimethylphenyl)-2-[4-(3,5-dimethyl-4-phenylphenyl)-1-(4-phenylphenyl)pyrrol-2-yl]-1-phenylpyrrole (PubChem CID 57220515) has the molecular formula C48H40N2 and a molecular weight of 644.86 g/mol. Its IUPAC name is 4-(2,4-dimethylphenyl)-2-[4-(3,5-dimethyl-4-phenylphenyl)-1-(4-phenylphenyl)pyrrol-2-yl]-1-phenylpyrrole.

Molecular Properties

Compound Name4-(2,4-dimethylphenyl)-2-[4-(3,5-dimethyl-4-phenylphenyl)-1-(4-phenylphenyl)pyrrol-2-yl]-1-phenylpyrrole
PubChem CID57220515
Molecular FormulaC48H40N2
Molecular Weight644.86 g/mol
Exact Mass644.32
IUPAC Name4-(2,4-dimethylphenyl)-2-[4-(3,5-dimethyl-4-phenylphenyl)-1-(4-phenylphenyl)pyrrol-2-yl]-1-phenylpyrrole
SMILESCc1ccc(-c2cc(-c3cc(-c4cc(C)c(-c5ccccc5)c(C)c4)cn3-c3ccc(-c4ccccc4)cc3)n(-c3ccccc3)c2)c(C)c1
InChIInChI=1S/C48H40N2/c1-33-20-25-45(34(2)26-33)42-30-47(50(32-42)43-18-12-7-13-19-43)46-29-41(40-27-35(3)48(36(4)28-40)39-16-10-6-11-17-39)31-49(46)44-23-21-38(22-24-44)37-14-8-5-9-15-37/h5-32H,1-4H3
InChIKeyAZHLCOXOPHNYKP-UHFFFAOYSA-N
XLogP12.84
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.86
LogP ≤ 512.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dimethylphenyl)-2-[4-(3,5-dimethyl-4-phenylphenyl)-1-(4-phenylphenyl)pyrrol-2-yl]-1-phenylpyrrole?
The IUPAC name of 4-(2,4-dimethylphenyl)-2-[4-(3,5-dimethyl-4-phenylphenyl)-1-(4-phenylphenyl)pyrrol-2-yl]-1-phenylpyrrole (CID 57220515) is 4-(2,4-dimethylphenyl)-2-[4-(3,5-dimethyl-4-phenylphenyl)-1-(4-phenylphenyl)pyrrol-2-yl]-1-phenylpyrrole.
What is the SMILES notation for 4-(2,4-dimethylphenyl)-2-[4-(3,5-dimethyl-4-phenylphenyl)-1-(4-phenylphenyl)pyrrol-2-yl]-1-phenylpyrrole?
The canonical SMILES for 4-(2,4-dimethylphenyl)-2-[4-(3,5-dimethyl-4-phenylphenyl)-1-(4-phenylphenyl)pyrrol-2-yl]-1-phenylpyrrole is Cc1ccc(-c2cc(-c3cc(-c4cc(C)c(-c5ccccc5)c(C)c4)cn3-c3ccc(-c4ccccc4)cc3)n(-c3ccccc3)c2)c(C)c1.
What is the InChIKey of 4-(2,4-dimethylphenyl)-2-[4-(3,5-dimethyl-4-phenylphenyl)-1-(4-phenylphenyl)pyrrol-2-yl]-1-phenylpyrrole?
The InChIKey is AZHLCOXOPHNYKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H40N2/c1-33-20-25-45(34(2)26-33)42-30-47(50(32-42)43-18-12-7-13-19-43)46-29-41(40-27-35(3)48(36(4)28-40)39-16-10-6-11-17-39)31-49(46)44-23-21-38(22-24-44)37-14-8-5-9-15-37/h5-32H,1-4H3.
What are the key properties of 4-(2,4-dimethylphenyl)-2-[4-(3,5-dimethyl-4-phenylphenyl)-1-(4-phenylphenyl)pyrrol-2-yl]-1-phenylpyrrole?
4-(2,4-dimethylphenyl)-2-[4-(3,5-dimethyl-4-phenylphenyl)-1-(4-phenylphenyl)pyrrol-2-yl]-1-phenylpyrrole has a molecular weight of 644.86 g/mol, XLogP of 12.84, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dimethylphenyl)-2-[4-(3,5-dimethyl-4-phenylphenyl)-1-(4-phenylphenyl)pyrrol-2-yl]-1-phenylpyrrole is sourced from PubChem (CID 57220515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).