6-(2-cyano-4-pyridinyl)-1-[2-(1-tritylpyrazol-4-yl)quinolin-4-yl]benzimidazole-4-carboxamide

C45H30N8O — CID 134362591

IUPAC6-(2-cyano-4-pyridinyl)-1-[2-(1-tritylpyrazol-4-yl)quinolin-4-yl]benzimidazole-4-carboxamide
SMILESN#Cc1cc(-c2cc(C(N)=O)c3ncn(-c4cc(-c5cnn(C(c6ccccc6)(c6ccccc6)c6ccccc6)c5)nc5ccccc45)c3c2)ccn1
InChIInChI=1S/C45H30N8O/c46-26-36-22-30(20-21-48-36)31-23-38(44(47)54)43-42(24-31)52(29-49-43)41-25-40(51-39-19-11-10-18-37(39)41)32-27-50-53(28-32)45(33-12-4-1-5-13-33,34-14-6-2-7-15-34)35-16-8-3-9-17-35/h1-25,27-29H,(H2,47,54)
InChIKeyYXWUUTNSOJLFRC-UHFFFAOYSA-N
MW698.79 g/mol
LogP8.31
Rot. Bonds8

About 6-(2-cyano-4-pyridinyl)-1-[2-(1-tritylpyrazol-4-yl)quinolin-4-yl]benzimidazole-4-carboxamide

6-(2-cyano-4-pyridinyl)-1-[2-(1-tritylpyrazol-4-yl)quinolin-4-yl]benzimidazole-4-carboxamide (PubChem CID 134362591) has the molecular formula C45H30N8O and a molecular weight of 698.79 g/mol. Its IUPAC name is 6-(2-cyano-4-pyridinyl)-1-[2-(1-tritylpyrazol-4-yl)quinolin-4-yl]benzimidazole-4-carboxamide.

Molecular Properties

Compound Name6-(2-cyano-4-pyridinyl)-1-[2-(1-tritylpyrazol-4-yl)quinolin-4-yl]benzimidazole-4-carboxamide
PubChem CID134362591
Molecular FormulaC45H30N8O
Molecular Weight698.79 g/mol
Exact Mass698.25
IUPAC Name6-(2-cyano-4-pyridinyl)-1-[2-(1-tritylpyrazol-4-yl)quinolin-4-yl]benzimidazole-4-carboxamide
SMILESN#Cc1cc(-c2cc(C(N)=O)c3ncn(-c4cc(-c5cnn(C(c6ccccc6)(c6ccccc6)c6ccccc6)c5)nc5ccccc45)c3c2)ccn1
InChIInChI=1S/C45H30N8O/c46-26-36-22-30(20-21-48-36)31-23-38(44(47)54)43-42(24-31)52(29-49-43)41-25-40(51-39-19-11-10-18-37(39)41)32-27-50-53(28-32)45(33-12-4-1-5-13-33,34-14-6-2-7-15-34)35-16-8-3-9-17-35/h1-25,27-29H,(H2,47,54)
InChIKeyYXWUUTNSOJLFRC-UHFFFAOYSA-N
XLogP8.31
TPSA128.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.79
LogP ≤ 58.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 6-(2-cyano-4-pyridinyl)-1-[2-(1-tritylpyrazol-4-yl)quinolin-4-yl]benzimidazole-4-carboxamide?
The IUPAC name of 6-(2-cyano-4-pyridinyl)-1-[2-(1-tritylpyrazol-4-yl)quinolin-4-yl]benzimidazole-4-carboxamide (CID 134362591) is 6-(2-cyano-4-pyridinyl)-1-[2-(1-tritylpyrazol-4-yl)quinolin-4-yl]benzimidazole-4-carboxamide.
What is the SMILES notation for 6-(2-cyano-4-pyridinyl)-1-[2-(1-tritylpyrazol-4-yl)quinolin-4-yl]benzimidazole-4-carboxamide?
The canonical SMILES for 6-(2-cyano-4-pyridinyl)-1-[2-(1-tritylpyrazol-4-yl)quinolin-4-yl]benzimidazole-4-carboxamide is N#Cc1cc(-c2cc(C(N)=O)c3ncn(-c4cc(-c5cnn(C(c6ccccc6)(c6ccccc6)c6ccccc6)c5)nc5ccccc45)c3c2)ccn1.
What is the InChIKey of 6-(2-cyano-4-pyridinyl)-1-[2-(1-tritylpyrazol-4-yl)quinolin-4-yl]benzimidazole-4-carboxamide?
The InChIKey is YXWUUTNSOJLFRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H30N8O/c46-26-36-22-30(20-21-48-36)31-23-38(44(47)54)43-42(24-31)52(29-49-43)41-25-40(51-39-19-11-10-18-37(39)41)32-27-50-53(28-32)45(33-12-4-1-5-13-33,34-14-6-2-7-15-34)35-16-8-3-9-17-35/h1-25,27-29H,(H2,47,54).
What are the key properties of 6-(2-cyano-4-pyridinyl)-1-[2-(1-tritylpyrazol-4-yl)quinolin-4-yl]benzimidazole-4-carboxamide?
6-(2-cyano-4-pyridinyl)-1-[2-(1-tritylpyrazol-4-yl)quinolin-4-yl]benzimidazole-4-carboxamide has a molecular weight of 698.79 g/mol, XLogP of 8.31, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-cyano-4-pyridinyl)-1-[2-(1-tritylpyrazol-4-yl)quinolin-4-yl]benzimidazole-4-carboxamide is sourced from PubChem (CID 134362591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).