2-[2-[4,5-bis(ethenyl)-1H-pyrrol-3-yl]ethyl-[(4,5-diphenyl-1H-imidazol-2-yl)methyl]amino]acetonitrile

C28H27N5 — CID 145233741

IUPAC2-[2-[4,5-bis(ethenyl)-1H-pyrrol-3-yl]ethyl-[(4,5-diphenyl-1H-imidazol-2-yl)methyl]amino]acetonitrile
SMILESC=Cc1[nH]cc(CCN(CC#N)Cc2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)c1C=C
InChIInChI=1S/C28H27N5/c1-3-24-23(19-30-25(24)4-2)15-17-33(18-16-29)20-26-31-27(21-11-7-5-8-12-21)28(32-26)22-13-9-6-10-14-22/h3-14,19,30H,1-2,15,17-18,20H2,(H,31,32)
InChIKeyVRPGGWPOQSVBGF-UHFFFAOYSA-N
MW433.56 g/mol
LogP5.93
Rot. Bonds10

About 2-[2-[4,5-bis(ethenyl)-1H-pyrrol-3-yl]ethyl-[(4,5-diphenyl-1H-imidazol-2-yl)methyl]amino]acetonitrile

2-[2-[4,5-bis(ethenyl)-1H-pyrrol-3-yl]ethyl-[(4,5-diphenyl-1H-imidazol-2-yl)methyl]amino]acetonitrile (PubChem CID 145233741) has the molecular formula C28H27N5 and a molecular weight of 433.56 g/mol. Its IUPAC name is 2-[2-[4,5-bis(ethenyl)-1H-pyrrol-3-yl]ethyl-[(4,5-diphenyl-1H-imidazol-2-yl)methyl]amino]acetonitrile.

Molecular Properties

Compound Name2-[2-[4,5-bis(ethenyl)-1H-pyrrol-3-yl]ethyl-[(4,5-diphenyl-1H-imidazol-2-yl)methyl]amino]acetonitrile
PubChem CID145233741
Molecular FormulaC28H27N5
Molecular Weight433.56 g/mol
Exact Mass433.23
IUPAC Name2-[2-[4,5-bis(ethenyl)-1H-pyrrol-3-yl]ethyl-[(4,5-diphenyl-1H-imidazol-2-yl)methyl]amino]acetonitrile
SMILESC=Cc1[nH]cc(CCN(CC#N)Cc2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)c1C=C
InChIInChI=1S/C28H27N5/c1-3-24-23(19-30-25(24)4-2)15-17-33(18-16-29)20-26-31-27(21-11-7-5-8-12-21)28(32-26)22-13-9-6-10-14-22/h3-14,19,30H,1-2,15,17-18,20H2,(H,31,32)
InChIKeyVRPGGWPOQSVBGF-UHFFFAOYSA-N
XLogP5.93
TPSA71.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.56
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4,5-bis(ethenyl)-1H-pyrrol-3-yl]ethyl-[(4,5-diphenyl-1H-imidazol-2-yl)methyl]amino]acetonitrile?
The IUPAC name of 2-[2-[4,5-bis(ethenyl)-1H-pyrrol-3-yl]ethyl-[(4,5-diphenyl-1H-imidazol-2-yl)methyl]amino]acetonitrile (CID 145233741) is 2-[2-[4,5-bis(ethenyl)-1H-pyrrol-3-yl]ethyl-[(4,5-diphenyl-1H-imidazol-2-yl)methyl]amino]acetonitrile.
What is the SMILES notation for 2-[2-[4,5-bis(ethenyl)-1H-pyrrol-3-yl]ethyl-[(4,5-diphenyl-1H-imidazol-2-yl)methyl]amino]acetonitrile?
The canonical SMILES for 2-[2-[4,5-bis(ethenyl)-1H-pyrrol-3-yl]ethyl-[(4,5-diphenyl-1H-imidazol-2-yl)methyl]amino]acetonitrile is C=Cc1[nH]cc(CCN(CC#N)Cc2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)c1C=C.
What is the InChIKey of 2-[2-[4,5-bis(ethenyl)-1H-pyrrol-3-yl]ethyl-[(4,5-diphenyl-1H-imidazol-2-yl)methyl]amino]acetonitrile?
The InChIKey is VRPGGWPOQSVBGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5/c1-3-24-23(19-30-25(24)4-2)15-17-33(18-16-29)20-26-31-27(21-11-7-5-8-12-21)28(32-26)22-13-9-6-10-14-22/h3-14,19,30H,1-2,15,17-18,20H2,(H,31,32).
What are the key properties of 2-[2-[4,5-bis(ethenyl)-1H-pyrrol-3-yl]ethyl-[(4,5-diphenyl-1H-imidazol-2-yl)methyl]amino]acetonitrile?
2-[2-[4,5-bis(ethenyl)-1H-pyrrol-3-yl]ethyl-[(4,5-diphenyl-1H-imidazol-2-yl)methyl]amino]acetonitrile has a molecular weight of 433.56 g/mol, XLogP of 5.93, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4,5-bis(ethenyl)-1H-pyrrol-3-yl]ethyl-[(4,5-diphenyl-1H-imidazol-2-yl)methyl]amino]acetonitrile is sourced from PubChem (CID 145233741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).