3-(3-amino-1-tritylindazol-5-yl)-4-chlorobenzonitrile

C33H23ClN4 — CID 169208282

IUPAC3-(3-amino-1-tritylindazol-5-yl)-4-chlorobenzonitrile
SMILESN#Cc1ccc(Cl)c(-c2ccc3c(c2)c(N)nn3C(c2ccccc2)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C33H23ClN4/c34-30-18-16-23(22-35)20-28(30)24-17-19-31-29(21-24)32(36)37-38(31)33(25-10-4-1-5-11-25,26-12-6-2-7-13-26)27-14-8-3-9-15-27/h1-21H,(H2,36,37)
InChIKeyDZKGUUATJHFWEX-UHFFFAOYSA-N
MW511.03 g/mol
LogP7.65
Rot. Bonds5

About 3-(3-amino-1-tritylindazol-5-yl)-4-chlorobenzonitrile

3-(3-amino-1-tritylindazol-5-yl)-4-chlorobenzonitrile (PubChem CID 169208282) has the molecular formula C33H23ClN4 and a molecular weight of 511.03 g/mol. Its IUPAC name is 3-(3-amino-1-tritylindazol-5-yl)-4-chlorobenzonitrile.

Molecular Properties

Compound Name3-(3-amino-1-tritylindazol-5-yl)-4-chlorobenzonitrile
PubChem CID169208282
Molecular FormulaC33H23ClN4
Molecular Weight511.03 g/mol
Exact Mass510.16
IUPAC Name3-(3-amino-1-tritylindazol-5-yl)-4-chlorobenzonitrile
SMILESN#Cc1ccc(Cl)c(-c2ccc3c(c2)c(N)nn3C(c2ccccc2)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C33H23ClN4/c34-30-18-16-23(22-35)20-28(30)24-17-19-31-29(21-24)32(36)37-38(31)33(25-10-4-1-5-11-25,26-12-6-2-7-13-26)27-14-8-3-9-15-27/h1-21H,(H2,36,37)
InChIKeyDZKGUUATJHFWEX-UHFFFAOYSA-N
XLogP7.65
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.03
LogP ≤ 57.65
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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Related Compounds

(3R)-3-[[5-(2-chloro-5-cyanophenyl)-1-tritylindazol-3-yl]carbamoyl]-2-(2,2-dimethylpropanoyloxymethyl)piperidine-1-carboxylic acid
CID 170169956
5-(2,6-dichlorophenyl)-N-methyl-1-tritylindazol-3-amine
CID 170248197
4-chloro-3-(3,4-dimethylphenyl)benzonitrile
CID 172914941
5-(2-chloro-6-fluorophenyl)-N-methyl-1-tritylindazol-3-amine
CID 169208454
butyl 5-(2-chloro-5-cyanophenyl)-3-(methylamino)indazole-1-carboxylate
CID 170249186
4-chloro-3-(4-methoxyphenyl)benzonitrile
CID 172914949
4-[3-(2-carbazol-9-ylphenyl)carbazol-9-yl]-3-[2-[3-(2-carbazol-9-ylphenyl)carbazol-9-yl]-5-cyanophenyl]benzonitrile
CID 164743889
4-chloro-3-(2-methylphenyl)benzonitrile
CID 172914911
2-(2-chlorophenyl)-1-methylbenzimidazole-5-carbonitrile
CID 65034977
3-(4-tert-butyl-6-phenyl-1,3,5-triazin-2-yl)-4-(3,6-diphenylcarbazol-9-yl)benzonitrile
CID 177108817
4-[3-(4-carbazol-9-yl-3-phenylphenyl)carbazol-9-yl]-3-[2-[3-(4-carbazol-9-yl-3-phenylphenyl)carbazol-9-yl]-5-cyanophenyl]benzonitrile
CID 167035208
9-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(trifluoromethyl)phenyl]phenyl]carbazole-3,6-dicarbonitrile
CID 138486552

Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-1-tritylindazol-5-yl)-4-chlorobenzonitrile?
The IUPAC name of 3-(3-amino-1-tritylindazol-5-yl)-4-chlorobenzonitrile (CID 169208282) is 3-(3-amino-1-tritylindazol-5-yl)-4-chlorobenzonitrile.
What is the SMILES notation for 3-(3-amino-1-tritylindazol-5-yl)-4-chlorobenzonitrile?
The canonical SMILES for 3-(3-amino-1-tritylindazol-5-yl)-4-chlorobenzonitrile is N#Cc1ccc(Cl)c(-c2ccc3c(c2)c(N)nn3C(c2ccccc2)(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of 3-(3-amino-1-tritylindazol-5-yl)-4-chlorobenzonitrile?
The InChIKey is DZKGUUATJHFWEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23ClN4/c34-30-18-16-23(22-35)20-28(30)24-17-19-31-29(21-24)32(36)37-38(31)33(25-10-4-1-5-11-25,26-12-6-2-7-13-26)27-14-8-3-9-15-27/h1-21H,(H2,36,37).
What are the key properties of 3-(3-amino-1-tritylindazol-5-yl)-4-chlorobenzonitrile?
3-(3-amino-1-tritylindazol-5-yl)-4-chlorobenzonitrile has a molecular weight of 511.03 g/mol, XLogP of 7.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-1-tritylindazol-5-yl)-4-chlorobenzonitrile is sourced from PubChem (CID 169208282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).