5-(2-bromophenyl)-1-ethyl-2,3-diphenylpyrrole;3-[2-(1-ethyl-4,5-diphenylpyrrol-2-yl)phenyl]-N-(2H-tetrazol-5-ylmethyl)aniline

C56H48BrN7 — CID 159724676

IUPAC5-(2-bromophenyl)-1-ethyl-2,3-diphenylpyrrole;3-[2-(1-ethyl-4,5-diphenylpyrrol-2-yl)phenyl]-N-(2H-tetrazol-5-ylmethyl)aniline
SMILESCCn1c(-c2ccccc2-c2cccc(NCc3nn[nH]n3)c2)cc(-c2ccccc2)c1-c1ccccc1.CCn1c(-c2ccccc2Br)cc(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C32H28N6.C24H20BrN/c1-2-38-30(21-29(23-12-5-3-6-13-23)32(38)24-14-7-4-8-15-24)28-19-10-9-18-27(28)25-16-11-17-26(20-25)33-22-31-34-36-37-35-31;1-2-26-23(20-15-9-10-16-22(20)25)17-21(18-11-5-3-6-12-18)24(26)19-13-7-4-8-14-19/h3-21,33H,2,22H2,1H3,(H,34,35,36,37);3-17H,2H2,1H3
InChIKeyNAMFQLOGCKEBMM-UHFFFAOYSA-N
MW898.95 g/mol
LogP14.57
Rot. Bonds12

About 5-(2-bromophenyl)-1-ethyl-2,3-diphenylpyrrole;3-[2-(1-ethyl-4,5-diphenylpyrrol-2-yl)phenyl]-N-(2H-tetrazol-5-ylmethyl)aniline

5-(2-bromophenyl)-1-ethyl-2,3-diphenylpyrrole;3-[2-(1-ethyl-4,5-diphenylpyrrol-2-yl)phenyl]-N-(2H-tetrazol-5-ylmethyl)aniline (PubChem CID 159724676) has the molecular formula C56H48BrN7 and a molecular weight of 898.95 g/mol. Its IUPAC name is 5-(2-bromophenyl)-1-ethyl-2,3-diphenylpyrrole;3-[2-(1-ethyl-4,5-diphenylpyrrol-2-yl)phenyl]-N-(2H-tetrazol-5-ylmethyl)aniline.

Molecular Properties

Compound Name5-(2-bromophenyl)-1-ethyl-2,3-diphenylpyrrole;3-[2-(1-ethyl-4,5-diphenylpyrrol-2-yl)phenyl]-N-(2H-tetrazol-5-ylmethyl)aniline
PubChem CID159724676
Molecular FormulaC56H48BrN7
Molecular Weight898.95 g/mol
Exact Mass897.32
IUPAC Name5-(2-bromophenyl)-1-ethyl-2,3-diphenylpyrrole;3-[2-(1-ethyl-4,5-diphenylpyrrol-2-yl)phenyl]-N-(2H-tetrazol-5-ylmethyl)aniline
SMILESCCn1c(-c2ccccc2-c2cccc(NCc3nn[nH]n3)c2)cc(-c2ccccc2)c1-c1ccccc1.CCn1c(-c2ccccc2Br)cc(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C32H28N6.C24H20BrN/c1-2-38-30(21-29(23-12-5-3-6-13-23)32(38)24-14-7-4-8-15-24)28-19-10-9-18-27(28)25-16-11-17-26(20-25)33-22-31-34-36-37-35-31;1-2-26-23(20-15-9-10-16-22(20)25)17-21(18-11-5-3-6-12-18)24(26)19-13-7-4-8-14-19/h3-21,33H,2,22H2,1H3,(H,34,35,36,37);3-17H,2H2,1H3
InChIKeyNAMFQLOGCKEBMM-UHFFFAOYSA-N
XLogP14.57
TPSA76.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500898.95
LogP ≤ 514.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-(2-bromophenyl)-1-ethyl-2,3-diphenylpyrrole;3-[2-(1-ethyl-4,5-diphenylpyrrol-2-yl)phenyl]-N-(2H-tetrazol-5-ylmethyl)aniline with MolForge

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Related Compounds

2-[3-[2-(1-ethyl-4,5-diphenylimidazol-2-yl)phenyl]anilino]acetonitrile;3-[2-(1-ethyl-4,5-diphenylimidazol-2-yl)phenyl]-N-(2H-tetrazol-5-ylmethyl)aniline;methane
CID 158174166
2-[2-(2-bromophenyl)-4,5-diphenylimidazol-1-yl]acetic acid;2-[3-[2-[1-(carboxymethyl)-4,5-diphenylimidazol-2-yl]phenyl]anilino]acetic acid;methane
CID 159380134
2-(2-bromophenyl)-1-ethyl-4,5-diphenylimidazole
CID 20577238
1-[3-(2H-tetrazol-5-ylmethylamino)phenyl]ethanone
CID 83705193
N-[(4-bromo-3-methylphenyl)methyl]-3-(2H-tetrazol-5-yl)aniline
CID 66474413
N-[(2-ethylpyrazol-3-yl)methyl]-3-(2H-tetrazol-5-yl)aniline
CID 115879496
N-[(4,5-dibromofuran-2-yl)methyl]-3-(2H-tetrazol-5-yl)aniline
CID 62084486
3-bromo-N-[(1-ethylbenzimidazol-2-yl)methyl]aniline
CID 61020848
N-[(1-methylpyrrol-2-yl)methyl]-3-(2H-tetrazol-5-yl)aniline
CID 62133138
6-bromo-9-ethyl-1-phenylcarbazole
CID 174702524
1-hydroxy-N-(2H-tetrazol-5-ylmethyl)benzotriazol-5-amine
CID 122608290
N-[(2-bromophenyl)methyl]-3-(1H-pyrazol-5-yl)aniline
CID 43745385

Frequently Asked Questions

What is the IUPAC name of 5-(2-bromophenyl)-1-ethyl-2,3-diphenylpyrrole;3-[2-(1-ethyl-4,5-diphenylpyrrol-2-yl)phenyl]-N-(2H-tetrazol-5-ylmethyl)aniline?
The IUPAC name of 5-(2-bromophenyl)-1-ethyl-2,3-diphenylpyrrole;3-[2-(1-ethyl-4,5-diphenylpyrrol-2-yl)phenyl]-N-(2H-tetrazol-5-ylmethyl)aniline (CID 159724676) is 5-(2-bromophenyl)-1-ethyl-2,3-diphenylpyrrole;3-[2-(1-ethyl-4,5-diphenylpyrrol-2-yl)phenyl]-N-(2H-tetrazol-5-ylmethyl)aniline.
What is the SMILES notation for 5-(2-bromophenyl)-1-ethyl-2,3-diphenylpyrrole;3-[2-(1-ethyl-4,5-diphenylpyrrol-2-yl)phenyl]-N-(2H-tetrazol-5-ylmethyl)aniline?
The canonical SMILES for 5-(2-bromophenyl)-1-ethyl-2,3-diphenylpyrrole;3-[2-(1-ethyl-4,5-diphenylpyrrol-2-yl)phenyl]-N-(2H-tetrazol-5-ylmethyl)aniline is CCn1c(-c2ccccc2-c2cccc(NCc3nn[nH]n3)c2)cc(-c2ccccc2)c1-c1ccccc1.CCn1c(-c2ccccc2Br)cc(-c2ccccc2)c1-c1ccccc1.
What is the InChIKey of 5-(2-bromophenyl)-1-ethyl-2,3-diphenylpyrrole;3-[2-(1-ethyl-4,5-diphenylpyrrol-2-yl)phenyl]-N-(2H-tetrazol-5-ylmethyl)aniline?
The InChIKey is NAMFQLOGCKEBMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N6.C24H20BrN/c1-2-38-30(21-29(23-12-5-3-6-13-23)32(38)24-14-7-4-8-15-24)28-19-10-9-18-27(28)25-16-11-17-26(20-25)33-22-31-34-36-37-35-31;1-2-26-23(20-15-9-10-16-22(20)25)17-21(18-11-5-3-6-12-18)24(26)19-13-7-4-8-14-19/h3-21,33H,2,22H2,1H3,(H,34,35,36,37);3-17H,2H2,1H3.
What are the key properties of 5-(2-bromophenyl)-1-ethyl-2,3-diphenylpyrrole;3-[2-(1-ethyl-4,5-diphenylpyrrol-2-yl)phenyl]-N-(2H-tetrazol-5-ylmethyl)aniline?
5-(2-bromophenyl)-1-ethyl-2,3-diphenylpyrrole;3-[2-(1-ethyl-4,5-diphenylpyrrol-2-yl)phenyl]-N-(2H-tetrazol-5-ylmethyl)aniline has a molecular weight of 898.95 g/mol, XLogP of 14.57, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromophenyl)-1-ethyl-2,3-diphenylpyrrole;3-[2-(1-ethyl-4,5-diphenylpyrrol-2-yl)phenyl]-N-(2H-tetrazol-5-ylmethyl)aniline is sourced from PubChem (CID 159724676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).