2-(4-bromo-2,1,3-benzothiadiazol-7-yl)aniline;N-[2-(4-bromo-2,1,3-benzothiadiazol-7-yl)phenyl]benzamide;4-bromo-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine;4,7-dibromo-2,1,3-benzothiadiazole;4-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine;6-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2,5]thiadiazolo[3,4-k]phenanthridine

C115H74BBr5N20O3S6 — CID 167598660

IUPAC2-(4-bromo-2,1,3-benzothiadiazol-7-yl)aniline;N-[2-(4-bromo-2,1,3-benzothiadiazol-7-yl)phenyl]benzamide;4-bromo-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine;4,7-dibromo-2,1,3-benzothiadiazole;4-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine;6-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2,5]thiadiazolo[3,4-k]phenanthridine
SMILESBrc1cc2c(-c3ccccc3)nc3ccccc3c2c2nsnc12.Brc1ccc(Br)c2nsnc12.CC1(C)OB(c2cc3c(-c4ccccc4)nc4ccccc4c3c3nsnc23)OC1(C)C.Nc1ccccc1-c1ccc(Br)c2nsnc12.O=C(Nc1ccccc1-c1ccc(Br)c2nsnc12)c1ccccc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3cc4c(-c5ccccc5)nc5ccccc5c4c4nsnc34)n2)cc1
InChIInChI=1S/C34H20N6S.C25H22BN3O2S.C19H12BrN3OS.C19H10BrN3S.C12H8BrN3S.C6H2Br2N2S/c1-4-12-21(13-5-1)29-25-20-26(30-31(40-41-39-30)28(25)24-18-10-11-19-27(24)35-29)34-37-32(22-14-6-2-7-15-22)36-33(38-34)23-16-8-3-9-17-23;1-24(2)25(3,4)31-26(30-24)18-14-17-20(23-22(18)28-32-29-23)16-12-8-9-13-19(16)27-21(17)15-10-6-5-7-11-15;20-15-11-10-14(17-18(15)23-25-22-17)13-8-4-5-9-16(13)21-19(24)12-6-2-1-3-7-12;20-14-10-13-16(19-18(14)22-24-23-19)12-8-4-5-9-15(12)21-17(13)11-6-2-1-3-7-11;13-9-6-5-8(11-12(9)16-17-15-11)7-3-1-2-4-10(7)14;7-3-1-2-4(8)6-5(3)9-11-10-6/h1-20H;5-14H,1-4H3;1-11H,(H,21,24);1-10H;1-6H,14H2;1-2H
InChIKeyJKQHLMMMLPMOCS-UHFFFAOYSA-N
MW2386.73 g/mol
LogP31.72
Rot. Bonds11

About 2-(4-bromo-2,1,3-benzothiadiazol-7-yl)aniline;N-[2-(4-bromo-2,1,3-benzothiadiazol-7-yl)phenyl]benzamide;4-bromo-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine;4,7-dibromo-2,1,3-benzothiadiazole;4-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine;6-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2,5]thiadiazolo[3,4-k]phenanthridine

2-(4-bromo-2,1,3-benzothiadiazol-7-yl)aniline;N-[2-(4-bromo-2,1,3-benzothiadiazol-7-yl)phenyl]benzamide;4-bromo-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine;4,7-dibromo-2,1,3-benzothiadiazole;4-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine;6-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2,5]thiadiazolo[3,4-k]phenanthridine (PubChem CID 167598660) has the molecular formula C115H74BBr5N20O3S6 and a molecular weight of 2386.73 g/mol. Its IUPAC name is 2-(4-bromo-2,1,3-benzothiadiazol-7-yl)aniline;N-[2-(4-bromo-2,1,3-benzothiadiazol-7-yl)phenyl]benzamide;4-bromo-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine;4,7-dibromo-2,1,3-benzothiadiazole;4-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine;6-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2,5]thiadiazolo[3,4-k]phenanthridine.

Molecular Properties

Compound Name2-(4-bromo-2,1,3-benzothiadiazol-7-yl)aniline;N-[2-(4-bromo-2,1,3-benzothiadiazol-7-yl)phenyl]benzamide;4-bromo-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine;4,7-dibromo-2,1,3-benzothiadiazole;4-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine;6-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2,5]thiadiazolo[3,4-k]phenanthridine
PubChem CID167598660
Molecular FormulaC115H74BBr5N20O3S6
Molecular Weight2386.73 g/mol
Exact Mass2380.06
IUPAC Name2-(4-bromo-2,1,3-benzothiadiazol-7-yl)aniline;N-[2-(4-bromo-2,1,3-benzothiadiazol-7-yl)phenyl]benzamide;4-bromo-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine;4,7-dibromo-2,1,3-benzothiadiazole;4-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine;6-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2,5]thiadiazolo[3,4-k]phenanthridine
SMILESBrc1cc2c(-c3ccccc3)nc3ccccc3c2c2nsnc12.Brc1ccc(Br)c2nsnc12.CC1(C)OB(c2cc3c(-c4ccccc4)nc4ccccc4c3c3nsnc23)OC1(C)C.Nc1ccccc1-c1ccc(Br)c2nsnc12.O=C(Nc1ccccc1-c1ccc(Br)c2nsnc12)c1ccccc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3cc4c(-c5ccccc5)nc5ccccc5c4c4nsnc34)n2)cc1
InChIInChI=1S/C34H20N6S.C25H22BN3O2S.C19H12BrN3OS.C19H10BrN3S.C12H8BrN3S.C6H2Br2N2S/c1-4-12-21(13-5-1)29-25-20-26(30-31(40-41-39-30)28(25)24-18-10-11-19-27(24)35-29)34-37-32(22-14-6-2-7-15-22)36-33(38-34)23-16-8-3-9-17-23;1-24(2)25(3,4)31-26(30-24)18-14-17-20(23-22(18)28-32-29-23)16-12-8-9-13-19(16)27-21(17)15-10-6-5-7-11-15;20-15-11-10-14(17-18(15)23-25-22-17)13-8-4-5-9-16(13)21-19(24)12-6-2-1-3-7-12;20-14-10-13-16(19-18(14)22-24-23-19)12-8-4-5-9-15(12)21-17(13)11-6-2-1-3-7-11;13-9-6-5-8(11-12(9)16-17-15-11)7-3-1-2-4-10(7)14;7-3-1-2-4(8)6-5(3)9-11-10-6/h1-20H;5-14H,1-4H3;1-11H,(H,21,24);1-10H;1-6H,14H2;1-2H
InChIKeyJKQHLMMMLPMOCS-UHFFFAOYSA-N
XLogP31.72
TPSA305.60 Ų
H-Bond Donors2
H-Bond Acceptors28
Rotatable Bonds11
Heavy Atoms150
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002386.73
LogP ≤ 531.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-(4-bromo-2,1,3-benzothiadiazol-7-yl)aniline;N-[2-(4-bromo-2,1,3-benzothiadiazol-7-yl)phenyl]benzamide;4-bromo-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine;4,7-dibromo-2,1,3-benzothiadiazole;4-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine;6-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2,5]thiadiazolo[3,4-k]phenanthridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2,1,3-benzothiadiazol-7-yl)aniline;N-[2-(4-bromo-2,1,3-benzothiadiazol-7-yl)phenyl]benzamide;4-bromo-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine;4,7-dibromo-2,1,3-benzothiadiazole;4-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine;6-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2,5]thiadiazolo[3,4-k]phenanthridine?
The IUPAC name of 2-(4-bromo-2,1,3-benzothiadiazol-7-yl)aniline;N-[2-(4-bromo-2,1,3-benzothiadiazol-7-yl)phenyl]benzamide;4-bromo-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine;4,7-dibromo-2,1,3-benzothiadiazole;4-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine;6-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2,5]thiadiazolo[3,4-k]phenanthridine (CID 167598660) is 2-(4-bromo-2,1,3-benzothiadiazol-7-yl)aniline;N-[2-(4-bromo-2,1,3-benzothiadiazol-7-yl)phenyl]benzamide;4-bromo-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine;4,7-dibromo-2,1,3-benzothiadiazole;4-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine;6-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2,5]thiadiazolo[3,4-k]phenanthridine.
What is the SMILES notation for 2-(4-bromo-2,1,3-benzothiadiazol-7-yl)aniline;N-[2-(4-bromo-2,1,3-benzothiadiazol-7-yl)phenyl]benzamide;4-bromo-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine;4,7-dibromo-2,1,3-benzothiadiazole;4-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine;6-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2,5]thiadiazolo[3,4-k]phenanthridine?
The canonical SMILES for 2-(4-bromo-2,1,3-benzothiadiazol-7-yl)aniline;N-[2-(4-bromo-2,1,3-benzothiadiazol-7-yl)phenyl]benzamide;4-bromo-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine;4,7-dibromo-2,1,3-benzothiadiazole;4-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine;6-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2,5]thiadiazolo[3,4-k]phenanthridine is Brc1cc2c(-c3ccccc3)nc3ccccc3c2c2nsnc12.Brc1ccc(Br)c2nsnc12.CC1(C)OB(c2cc3c(-c4ccccc4)nc4ccccc4c3c3nsnc23)OC1(C)C.Nc1ccccc1-c1ccc(Br)c2nsnc12.O=C(Nc1ccccc1-c1ccc(Br)c2nsnc12)c1ccccc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3cc4c(-c5ccccc5)nc5ccccc5c4c4nsnc34)n2)cc1.
What is the InChIKey of 2-(4-bromo-2,1,3-benzothiadiazol-7-yl)aniline;N-[2-(4-bromo-2,1,3-benzothiadiazol-7-yl)phenyl]benzamide;4-bromo-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine;4,7-dibromo-2,1,3-benzothiadiazole;4-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine;6-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2,5]thiadiazolo[3,4-k]phenanthridine?
The InChIKey is JKQHLMMMLPMOCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H20N6S.C25H22BN3O2S.C19H12BrN3OS.C19H10BrN3S.C12H8BrN3S.C6H2Br2N2S/c1-4-12-21(13-5-1)29-25-20-26(30-31(40-41-39-30)28(25)24-18-10-11-19-27(24)35-29)34-37-32(22-14-6-2-7-15-22)36-33(38-34)23-16-8-3-9-17-23;1-24(2)25(3,4)31-26(30-24)18-14-17-20(23-22(18)28-32-29-23)16-12-8-9-13-19(16)27-21(17)15-10-6-5-7-11-15;20-15-11-10-14(17-18(15)23-25-22-17)13-8-4-5-9-16(13)21-19(24)12-6-2-1-3-7-12;20-14-10-13-16(19-18(14)22-24-23-19)12-8-4-5-9-15(12)21-17(13)11-6-2-1-3-7-11;13-9-6-5-8(11-12(9)16-17-15-11)7-3-1-2-4-10(7)14;7-3-1-2-4(8)6-5(3)9-11-10-6/h1-20H;5-14H,1-4H3;1-11H,(H,21,24);1-10H;1-6H,14H2;1-2H.
What are the key properties of 2-(4-bromo-2,1,3-benzothiadiazol-7-yl)aniline;N-[2-(4-bromo-2,1,3-benzothiadiazol-7-yl)phenyl]benzamide;4-bromo-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine;4,7-dibromo-2,1,3-benzothiadiazole;4-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine;6-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2,5]thiadiazolo[3,4-k]phenanthridine?
2-(4-bromo-2,1,3-benzothiadiazol-7-yl)aniline;N-[2-(4-bromo-2,1,3-benzothiadiazol-7-yl)phenyl]benzamide;4-bromo-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine;4,7-dibromo-2,1,3-benzothiadiazole;4-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine;6-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2,5]thiadiazolo[3,4-k]phenanthridine has a molecular weight of 2386.73 g/mol, XLogP of 31.72, 11 rotatable bonds, 2 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2,1,3-benzothiadiazol-7-yl)aniline;N-[2-(4-bromo-2,1,3-benzothiadiazol-7-yl)phenyl]benzamide;4-bromo-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine;4,7-dibromo-2,1,3-benzothiadiazole;4-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine;6-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2,5]thiadiazolo[3,4-k]phenanthridine is sourced from PubChem (CID 167598660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).