4-bromoaniline;N-(4-bromophenyl)-4,6-diphenyl-1,3,5-triazin-2-amine;2-chloro-4,6-diphenyl-1,3,5-triazine

C42H31Br2ClN8 — CID 158016423

IUPAC4-bromoaniline;N-(4-bromophenyl)-4,6-diphenyl-1,3,5-triazin-2-amine;2-chloro-4,6-diphenyl-1,3,5-triazine
SMILESBrc1ccc(Nc2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1.Clc1nc(-c2ccccc2)nc(-c2ccccc2)n1.Nc1ccc(Br)cc1
InChIInChI=1S/C21H15BrN4.C15H10ClN3.C6H6BrN/c22-17-11-13-18(14-12-17)23-21-25-19(15-7-3-1-4-8-15)24-20(26-21)16-9-5-2-6-10-16;16-15-18-13(11-7-3-1-4-8-11)17-14(19-15)12-9-5-2-6-10-12;7-5-1-3-6(8)4-2-5/h1-14H,(H,23,24,25,26);1-10H;1-4H,8H2
InChIKeyFFNGSELETNNCHH-UHFFFAOYSA-N
MW843.03 g/mol
LogP11.60
Rot. Bonds6

About 4-bromoaniline;N-(4-bromophenyl)-4,6-diphenyl-1,3,5-triazin-2-amine;2-chloro-4,6-diphenyl-1,3,5-triazine

4-bromoaniline;N-(4-bromophenyl)-4,6-diphenyl-1,3,5-triazin-2-amine;2-chloro-4,6-diphenyl-1,3,5-triazine (PubChem CID 158016423) has the molecular formula C42H31Br2ClN8 and a molecular weight of 843.03 g/mol. Its IUPAC name is 4-bromoaniline;N-(4-bromophenyl)-4,6-diphenyl-1,3,5-triazin-2-amine;2-chloro-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

Compound Name4-bromoaniline;N-(4-bromophenyl)-4,6-diphenyl-1,3,5-triazin-2-amine;2-chloro-4,6-diphenyl-1,3,5-triazine
PubChem CID158016423
Molecular FormulaC42H31Br2ClN8
Molecular Weight843.03 g/mol
Exact Mass840.07
IUPAC Name4-bromoaniline;N-(4-bromophenyl)-4,6-diphenyl-1,3,5-triazin-2-amine;2-chloro-4,6-diphenyl-1,3,5-triazine
SMILESBrc1ccc(Nc2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1.Clc1nc(-c2ccccc2)nc(-c2ccccc2)n1.Nc1ccc(Br)cc1
InChIInChI=1S/C21H15BrN4.C15H10ClN3.C6H6BrN/c22-17-11-13-18(14-12-17)23-21-25-19(15-7-3-1-4-8-15)24-20(26-21)16-9-5-2-6-10-16;16-15-18-13(11-7-3-1-4-8-11)17-14(19-15)12-9-5-2-6-10-12;7-5-1-3-6(8)4-2-5/h1-14H,(H,23,24,25,26);1-10H;1-4H,8H2
InChIKeyFFNGSELETNNCHH-UHFFFAOYSA-N
XLogP11.60
TPSA115.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.03
LogP ≤ 511.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromoaniline;N-(4-bromophenyl)-4,6-diphenyl-1,3,5-triazin-2-amine;2-chloro-4,6-diphenyl-1,3,5-triazine?
The IUPAC name of 4-bromoaniline;N-(4-bromophenyl)-4,6-diphenyl-1,3,5-triazin-2-amine;2-chloro-4,6-diphenyl-1,3,5-triazine (CID 158016423) is 4-bromoaniline;N-(4-bromophenyl)-4,6-diphenyl-1,3,5-triazin-2-amine;2-chloro-4,6-diphenyl-1,3,5-triazine.
What is the SMILES notation for 4-bromoaniline;N-(4-bromophenyl)-4,6-diphenyl-1,3,5-triazin-2-amine;2-chloro-4,6-diphenyl-1,3,5-triazine?
The canonical SMILES for 4-bromoaniline;N-(4-bromophenyl)-4,6-diphenyl-1,3,5-triazin-2-amine;2-chloro-4,6-diphenyl-1,3,5-triazine is Brc1ccc(Nc2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1.Clc1nc(-c2ccccc2)nc(-c2ccccc2)n1.Nc1ccc(Br)cc1.
What is the InChIKey of 4-bromoaniline;N-(4-bromophenyl)-4,6-diphenyl-1,3,5-triazin-2-amine;2-chloro-4,6-diphenyl-1,3,5-triazine?
The InChIKey is FFNGSELETNNCHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrN4.C15H10ClN3.C6H6BrN/c22-17-11-13-18(14-12-17)23-21-25-19(15-7-3-1-4-8-15)24-20(26-21)16-9-5-2-6-10-16;16-15-18-13(11-7-3-1-4-8-11)17-14(19-15)12-9-5-2-6-10-12;7-5-1-3-6(8)4-2-5/h1-14H,(H,23,24,25,26);1-10H;1-4H,8H2.
What are the key properties of 4-bromoaniline;N-(4-bromophenyl)-4,6-diphenyl-1,3,5-triazin-2-amine;2-chloro-4,6-diphenyl-1,3,5-triazine?
4-bromoaniline;N-(4-bromophenyl)-4,6-diphenyl-1,3,5-triazin-2-amine;2-chloro-4,6-diphenyl-1,3,5-triazine has a molecular weight of 843.03 g/mol, XLogP of 11.60, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromoaniline;N-(4-bromophenyl)-4,6-diphenyl-1,3,5-triazin-2-amine;2-chloro-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 158016423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).