4-[[4,6-bis(4-amino-2-bromophenoxy)-2,4,6-trichloro-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]-3-bromoaniline

C18H15Br3Cl3N6O3P3 — CID 154415738

About 4-[[4,6-bis(4-amino-2-bromophenoxy)-2,4,6-trichloro-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]-3-bromoaniline

4-[[4,6-bis(4-amino-2-bromophenoxy)-2,4,6-trichloro-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]-3-bromoaniline (PubChem CID 154415738) has the molecular formula C18H15Br3Cl3N6O3P3 and a molecular weight of 802.35 g/mol. Its IUPAC name is 4-[[4,6-bis(4-amino-2-bromophenoxy)-2,4,6-trichloro-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]-3-bromoaniline.

Molecular Properties

• Compound Name: 4-[[4,6-bis(4-amino-2-bromophenoxy)-2,4,6-trichloro-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]-3-bromoaniline
• PubChem CID: 154415738
• Molecular Formula: C18H15Br3Cl3N6O3P3
• Molecular Weight: 802.35 g/mol
• Exact Mass: 797.70
• IUPAC Name: 4-[[4,6-bis(4-amino-2-bromophenoxy)-2,4,6-trichloro-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]-3-bromoaniline
• SMILES: Nc1ccc(OP2(Cl)=NP(Cl)(Oc3ccc(N)cc3Br)=NP(Cl)(Oc3ccc(N)cc3Br)=N2)c(Br)c1
• InChI: InChI=1S/C18H15Br3Cl3N6O3P3/c19-13-7-10(25)1-4-16(13)31-34(22)28-35(23,32-17-5-2-11(26)8-14(17)20)30-36(24,29-34)33-18-6-3-12(27)9-15(18)21/h1-9H,25-27H2
• InChIKey: YAEHHFAKKCURLG-UHFFFAOYSA-N
• XLogP: 10.83
• TPSA: 142.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.35
LogP ≤ 5	10.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[4,6-bis(4-amino-2-bromophenoxy)-2,4,6-trichloro-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]-3-bromoaniline?

The IUPAC name of 4-[[4,6-bis(4-amino-2-bromophenoxy)-2,4,6-trichloro-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]-3-bromoaniline (CID 154415738) is 4-[[4,6-bis(4-amino-2-bromophenoxy)-2,4,6-trichloro-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]-3-bromoaniline.

What is the SMILES notation for 4-[[4,6-bis(4-amino-2-bromophenoxy)-2,4,6-trichloro-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]-3-bromoaniline?

The canonical SMILES for 4-[[4,6-bis(4-amino-2-bromophenoxy)-2,4,6-trichloro-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]-3-bromoaniline is Nc1ccc(OP2(Cl)=NP(Cl)(Oc3ccc(N)cc3Br)=NP(Cl)(Oc3ccc(N)cc3Br)=N2)c(Br)c1.

What is the InChIKey of 4-[[4,6-bis(4-amino-2-bromophenoxy)-2,4,6-trichloro-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]-3-bromoaniline?

The InChIKey is YAEHHFAKKCURLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Br3Cl3N6O3P3/c19-13-7-10(25)1-4-16(13)31-34(22)28-35(23,32-17-5-2-11(26)8-14(17)20)30-36(24,29-34)33-18-6-3-12(27)9-15(18)21/h1-9H,25-27H2.

What are the key properties of 4-[[4,6-bis(4-amino-2-bromophenoxy)-2,4,6-trichloro-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]-3-bromoaniline?

4-[[4,6-bis(4-amino-2-bromophenoxy)-2,4,6-trichloro-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]-3-bromoaniline has a molecular weight of 802.35 g/mol, XLogP of 10.83, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4,6-bis(4-amino-2-bromophenoxy)-2,4,6-trichloro-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]-3-bromoaniline is sourced from PubChem (CID 154415738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).