4-[4-(3-pyridin-2-yl-1-tritylpyrazol-4-yl)-2-pyridinyl]aniline

C38H29N5 — CID 11504981

IUPAC4-[4-(3-pyridin-2-yl-1-tritylpyrazol-4-yl)-2-pyridinyl]aniline
SMILESNc1ccc(-c2cc(-c3cn(C(c4ccccc4)(c4ccccc4)c4ccccc4)nc3-c3ccccn3)ccn2)cc1
InChIInChI=1S/C38H29N5/c39-33-21-19-28(20-22-33)36-26-29(23-25-41-36)34-27-43(42-37(34)35-18-10-11-24-40-35)38(30-12-4-1-5-13-30,31-14-6-2-7-15-31)32-16-8-3-9-17-32/h1-27H,39H2
InChIKeyAPVNLWNAFUAMEM-UHFFFAOYSA-N
MW555.69 g/mol
LogP8.10
Rot. Bonds7

About 4-[4-(3-pyridin-2-yl-1-tritylpyrazol-4-yl)-2-pyridinyl]aniline

4-[4-(3-pyridin-2-yl-1-tritylpyrazol-4-yl)-2-pyridinyl]aniline (PubChem CID 11504981) has the molecular formula C38H29N5 and a molecular weight of 555.69 g/mol. Its IUPAC name is 4-[4-(3-pyridin-2-yl-1-tritylpyrazol-4-yl)-2-pyridinyl]aniline.

Molecular Properties

Compound Name4-[4-(3-pyridin-2-yl-1-tritylpyrazol-4-yl)-2-pyridinyl]aniline
PubChem CID11504981
Molecular FormulaC38H29N5
Molecular Weight555.69 g/mol
Exact Mass555.24
IUPAC Name4-[4-(3-pyridin-2-yl-1-tritylpyrazol-4-yl)-2-pyridinyl]aniline
SMILESNc1ccc(-c2cc(-c3cn(C(c4ccccc4)(c4ccccc4)c4ccccc4)nc3-c3ccccn3)ccn2)cc1
InChIInChI=1S/C38H29N5/c39-33-21-19-28(20-22-33)36-26-29(23-25-41-36)34-27-43(42-37(34)35-18-10-11-24-40-35)38(30-12-4-1-5-13-30,31-14-6-2-7-15-31)32-16-8-3-9-17-32/h1-27H,39H2
InChIKeyAPVNLWNAFUAMEM-UHFFFAOYSA-N
XLogP8.10
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.69
LogP ≤ 58.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-pyridin-2-yl-1-tritylpyrazol-4-yl)-2-pyridinyl]aniline?
The IUPAC name of 4-[4-(3-pyridin-2-yl-1-tritylpyrazol-4-yl)-2-pyridinyl]aniline (CID 11504981) is 4-[4-(3-pyridin-2-yl-1-tritylpyrazol-4-yl)-2-pyridinyl]aniline.
What is the SMILES notation for 4-[4-(3-pyridin-2-yl-1-tritylpyrazol-4-yl)-2-pyridinyl]aniline?
The canonical SMILES for 4-[4-(3-pyridin-2-yl-1-tritylpyrazol-4-yl)-2-pyridinyl]aniline is Nc1ccc(-c2cc(-c3cn(C(c4ccccc4)(c4ccccc4)c4ccccc4)nc3-c3ccccn3)ccn2)cc1.
What is the InChIKey of 4-[4-(3-pyridin-2-yl-1-tritylpyrazol-4-yl)-2-pyridinyl]aniline?
The InChIKey is APVNLWNAFUAMEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H29N5/c39-33-21-19-28(20-22-33)36-26-29(23-25-41-36)34-27-43(42-37(34)35-18-10-11-24-40-35)38(30-12-4-1-5-13-30,31-14-6-2-7-15-31)32-16-8-3-9-17-32/h1-27H,39H2.
What are the key properties of 4-[4-(3-pyridin-2-yl-1-tritylpyrazol-4-yl)-2-pyridinyl]aniline?
4-[4-(3-pyridin-2-yl-1-tritylpyrazol-4-yl)-2-pyridinyl]aniline has a molecular weight of 555.69 g/mol, XLogP of 8.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-pyridin-2-yl-1-tritylpyrazol-4-yl)-2-pyridinyl]aniline is sourced from PubChem (CID 11504981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).