4-aminobenzonitrile;4-[4,6-bis(4-aminophenyl)-1,3,5-triazin-2-yl]aniline;[4-[4,6-bis(4-hydrazinylphenyl)-1,3,5-triazin-2-yl]phenyl]hydrazine;4-hydrazinylbenzonitrile

C56H52N20 — CID 158635272

IUPAC4-aminobenzonitrile;4-[4,6-bis(4-aminophenyl)-1,3,5-triazin-2-yl]aniline;[4-[4,6-bis(4-hydrazinylphenyl)-1,3,5-triazin-2-yl]phenyl]hydrazine;4-hydrazinylbenzonitrile
SMILESN#Cc1ccc(N)cc1.N#Cc1ccc(NN)cc1.NNc1ccc(-c2nc(-c3ccc(NN)cc3)nc(-c3ccc(NN)cc3)n2)cc1.Nc1ccc(-c2nc(-c3ccc(N)cc3)nc(-c3ccc(N)cc3)n2)cc1
InChIInChI=1S/C21H21N9.C21H18N6.C7H7N3.C7H6N2/c22-28-16-7-1-13(2-8-16)19-25-20(14-3-9-17(29-23)10-4-14)27-21(26-19)15-5-11-18(30-24)12-6-15;22-16-7-1-13(2-8-16)19-25-20(14-3-9-17(23)10-4-14)27-21(26-19)15-5-11-18(24)12-6-15;8-5-6-1-3-7(10-9)4-2-6;8-5-6-1-3-7(9)4-2-6/h1-12,28-30H,22-24H2;1-12H,22-24H2;1-4,10H,9H2;1-4H,9H2
InChIKeyHZRSIMOLUHAKPK-UHFFFAOYSA-N
MW1005.17 g/mol
LogP8.33
Rot. Bonds10

About 4-aminobenzonitrile;4-[4,6-bis(4-aminophenyl)-1,3,5-triazin-2-yl]aniline;[4-[4,6-bis(4-hydrazinylphenyl)-1,3,5-triazin-2-yl]phenyl]hydrazine;4-hydrazinylbenzonitrile

4-aminobenzonitrile;4-[4,6-bis(4-aminophenyl)-1,3,5-triazin-2-yl]aniline;[4-[4,6-bis(4-hydrazinylphenyl)-1,3,5-triazin-2-yl]phenyl]hydrazine;4-hydrazinylbenzonitrile (PubChem CID 158635272) has the molecular formula C56H52N20 and a molecular weight of 1005.17 g/mol. Its IUPAC name is 4-aminobenzonitrile;4-[4,6-bis(4-aminophenyl)-1,3,5-triazin-2-yl]aniline;[4-[4,6-bis(4-hydrazinylphenyl)-1,3,5-triazin-2-yl]phenyl]hydrazine;4-hydrazinylbenzonitrile.

Molecular Properties

Compound Name4-aminobenzonitrile;4-[4,6-bis(4-aminophenyl)-1,3,5-triazin-2-yl]aniline;[4-[4,6-bis(4-hydrazinylphenyl)-1,3,5-triazin-2-yl]phenyl]hydrazine;4-hydrazinylbenzonitrile
PubChem CID158635272
Molecular FormulaC56H52N20
Molecular Weight1005.17 g/mol
Exact Mass1004.47
IUPAC Name4-aminobenzonitrile;4-[4,6-bis(4-aminophenyl)-1,3,5-triazin-2-yl]aniline;[4-[4,6-bis(4-hydrazinylphenyl)-1,3,5-triazin-2-yl]phenyl]hydrazine;4-hydrazinylbenzonitrile
SMILESN#Cc1ccc(N)cc1.N#Cc1ccc(NN)cc1.NNc1ccc(-c2nc(-c3ccc(NN)cc3)nc(-c3ccc(NN)cc3)n2)cc1.Nc1ccc(-c2nc(-c3ccc(N)cc3)nc(-c3ccc(N)cc3)n2)cc1
InChIInChI=1S/C21H21N9.C21H18N6.C7H7N3.C7H6N2/c22-28-16-7-1-13(2-8-16)19-25-20(14-3-9-17(29-23)10-4-14)27-21(26-19)15-5-11-18(30-24)12-6-15;22-16-7-1-13(2-8-16)19-25-20(14-3-9-17(23)10-4-14)27-21(26-19)15-5-11-18(24)12-6-15;8-5-6-1-3-7(10-9)4-2-6;8-5-6-1-3-7(9)4-2-6/h1-12,28-30H,22-24H2;1-12H,22-24H2;1-4,10H,9H2;1-4H,9H2
InChIKeyHZRSIMOLUHAKPK-UHFFFAOYSA-N
XLogP8.33
TPSA381.20 Ų
H-Bond Donors12
H-Bond Acceptors20
Rotatable Bonds10
Heavy Atoms76
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001005.17
LogP ≤ 58.33
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-aminobenzonitrile;4-[4,6-bis(4-aminophenyl)-1,3,5-triazin-2-yl]aniline;[4-[4,6-bis(4-hydrazinylphenyl)-1,3,5-triazin-2-yl]phenyl]hydrazine;4-hydrazinylbenzonitrile?
The IUPAC name of 4-aminobenzonitrile;4-[4,6-bis(4-aminophenyl)-1,3,5-triazin-2-yl]aniline;[4-[4,6-bis(4-hydrazinylphenyl)-1,3,5-triazin-2-yl]phenyl]hydrazine;4-hydrazinylbenzonitrile (CID 158635272) is 4-aminobenzonitrile;4-[4,6-bis(4-aminophenyl)-1,3,5-triazin-2-yl]aniline;[4-[4,6-bis(4-hydrazinylphenyl)-1,3,5-triazin-2-yl]phenyl]hydrazine;4-hydrazinylbenzonitrile.
What is the SMILES notation for 4-aminobenzonitrile;4-[4,6-bis(4-aminophenyl)-1,3,5-triazin-2-yl]aniline;[4-[4,6-bis(4-hydrazinylphenyl)-1,3,5-triazin-2-yl]phenyl]hydrazine;4-hydrazinylbenzonitrile?
The canonical SMILES for 4-aminobenzonitrile;4-[4,6-bis(4-aminophenyl)-1,3,5-triazin-2-yl]aniline;[4-[4,6-bis(4-hydrazinylphenyl)-1,3,5-triazin-2-yl]phenyl]hydrazine;4-hydrazinylbenzonitrile is N#Cc1ccc(N)cc1.N#Cc1ccc(NN)cc1.NNc1ccc(-c2nc(-c3ccc(NN)cc3)nc(-c3ccc(NN)cc3)n2)cc1.Nc1ccc(-c2nc(-c3ccc(N)cc3)nc(-c3ccc(N)cc3)n2)cc1.
What is the InChIKey of 4-aminobenzonitrile;4-[4,6-bis(4-aminophenyl)-1,3,5-triazin-2-yl]aniline;[4-[4,6-bis(4-hydrazinylphenyl)-1,3,5-triazin-2-yl]phenyl]hydrazine;4-hydrazinylbenzonitrile?
The InChIKey is HZRSIMOLUHAKPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N9.C21H18N6.C7H7N3.C7H6N2/c22-28-16-7-1-13(2-8-16)19-25-20(14-3-9-17(29-23)10-4-14)27-21(26-19)15-5-11-18(30-24)12-6-15;22-16-7-1-13(2-8-16)19-25-20(14-3-9-17(23)10-4-14)27-21(26-19)15-5-11-18(24)12-6-15;8-5-6-1-3-7(10-9)4-2-6;8-5-6-1-3-7(9)4-2-6/h1-12,28-30H,22-24H2;1-12H,22-24H2;1-4,10H,9H2;1-4H,9H2.
What are the key properties of 4-aminobenzonitrile;4-[4,6-bis(4-aminophenyl)-1,3,5-triazin-2-yl]aniline;[4-[4,6-bis(4-hydrazinylphenyl)-1,3,5-triazin-2-yl]phenyl]hydrazine;4-hydrazinylbenzonitrile?
4-aminobenzonitrile;4-[4,6-bis(4-aminophenyl)-1,3,5-triazin-2-yl]aniline;[4-[4,6-bis(4-hydrazinylphenyl)-1,3,5-triazin-2-yl]phenyl]hydrazine;4-hydrazinylbenzonitrile has a molecular weight of 1005.17 g/mol, XLogP of 8.33, 10 rotatable bonds, 12 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminobenzonitrile;4-[4,6-bis(4-aminophenyl)-1,3,5-triazin-2-yl]aniline;[4-[4,6-bis(4-hydrazinylphenyl)-1,3,5-triazin-2-yl]phenyl]hydrazine;4-hydrazinylbenzonitrile is sourced from PubChem (CID 158635272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).