naphthalen-1-yl-[2-[(1-tritylimidazol-2-yl)methyl]piperazin-1-yl]methanone

C38H34N4O — CID 54522686

IUPACnaphthalen-1-yl-[2-[(1-tritylimidazol-2-yl)methyl]piperazin-1-yl]methanone
SMILESO=C(c1cccc2ccccc12)N1CCNCC1Cc1nccn1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H34N4O/c43-37(35-22-12-14-29-13-10-11-21-34(29)35)41-25-23-39-28-33(41)27-36-40-24-26-42(36)38(30-15-4-1-5-16-30,31-17-6-2-7-18-31)32-19-8-3-9-20-32/h1-22,24,26,33,39H,23,25,27-28H2
InChIKeyYQYIMEYBGIQJJD-UHFFFAOYSA-N
MW562.72 g/mol
LogP6.53
Rot. Bonds7

About naphthalen-1-yl-[2-[(1-tritylimidazol-2-yl)methyl]piperazin-1-yl]methanone

naphthalen-1-yl-[2-[(1-tritylimidazol-2-yl)methyl]piperazin-1-yl]methanone (PubChem CID 54522686) has the molecular formula C38H34N4O and a molecular weight of 562.72 g/mol. Its IUPAC name is naphthalen-1-yl-[2-[(1-tritylimidazol-2-yl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Namenaphthalen-1-yl-[2-[(1-tritylimidazol-2-yl)methyl]piperazin-1-yl]methanone
PubChem CID54522686
Molecular FormulaC38H34N4O
Molecular Weight562.72 g/mol
Exact Mass562.27
IUPAC Namenaphthalen-1-yl-[2-[(1-tritylimidazol-2-yl)methyl]piperazin-1-yl]methanone
SMILESO=C(c1cccc2ccccc12)N1CCNCC1Cc1nccn1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H34N4O/c43-37(35-22-12-14-29-13-10-11-21-34(29)35)41-25-23-39-28-33(41)27-36-40-24-26-42(36)38(30-15-4-1-5-16-30,31-17-6-2-7-18-31)32-19-8-3-9-20-32/h1-22,24,26,33,39H,23,25,27-28H2
InChIKeyYQYIMEYBGIQJJD-UHFFFAOYSA-N
XLogP6.53
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.72
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of naphthalen-1-yl-[2-[(1-tritylimidazol-2-yl)methyl]piperazin-1-yl]methanone?
The IUPAC name of naphthalen-1-yl-[2-[(1-tritylimidazol-2-yl)methyl]piperazin-1-yl]methanone (CID 54522686) is naphthalen-1-yl-[2-[(1-tritylimidazol-2-yl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for naphthalen-1-yl-[2-[(1-tritylimidazol-2-yl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for naphthalen-1-yl-[2-[(1-tritylimidazol-2-yl)methyl]piperazin-1-yl]methanone is O=C(c1cccc2ccccc12)N1CCNCC1Cc1nccn1C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of naphthalen-1-yl-[2-[(1-tritylimidazol-2-yl)methyl]piperazin-1-yl]methanone?
The InChIKey is YQYIMEYBGIQJJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34N4O/c43-37(35-22-12-14-29-13-10-11-21-34(29)35)41-25-23-39-28-33(41)27-36-40-24-26-42(36)38(30-15-4-1-5-16-30,31-17-6-2-7-18-31)32-19-8-3-9-20-32/h1-22,24,26,33,39H,23,25,27-28H2.
What are the key properties of naphthalen-1-yl-[2-[(1-tritylimidazol-2-yl)methyl]piperazin-1-yl]methanone?
naphthalen-1-yl-[2-[(1-tritylimidazol-2-yl)methyl]piperazin-1-yl]methanone has a molecular weight of 562.72 g/mol, XLogP of 6.53, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-1-yl-[2-[(1-tritylimidazol-2-yl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 54522686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).