2-aminonaphthalene-1,8-diol;(2-aminophenyl)boronic acid;11-chloro-7H-benzo[c]phenoxazin-1-ol;2-chloro-4,6-diphenyl-1,3,5-triazine;bis(11-chloro-7-(4,6-diphenyl-1,3,5-triazin-2-yl)benzo[c]phenoxazin-1-ol);[11-chloro-7-(4,6-diphenyl-1,3,5-triazin-2-yl)benzo[c]phenoxazin-1-yl] trifluoromethanesulfonate;1,2-dibromo-3-chlorobenzene;trifluoromethanesulfonic acid

C148H97BBr2Cl6F6N18O17S2 — CID 165085838

About 2-aminonaphthalene-1,8-diol;(2-aminophenyl)boronic acid;11-chloro-7H-benzo[c]phenoxazin-1-ol;2-chloro-4,6-diphenyl-1,3,5-triazine;bis(11-chloro-7-(4,6-diphenyl-1,3,5-triazin-2-yl)benzo[c]phenoxazin-1-ol);[11-chloro-7-(4,6-diphenyl-1,3,5-triazin-2-yl)benzo[c]phenoxazin-1-yl] trifluoromethanesulfonate;1,2-dibromo-3-chlorobenzene;trifluoromethanesulfonic acid

2-aminonaphthalene-1,8-diol;(2-aminophenyl)boronic acid;11-chloro-7H-benzo[c]phenoxazin-1-ol;2-chloro-4,6-diphenyl-1,3,5-triazine;bis(11-chloro-7-(4,6-diphenyl-1,3,5-triazin-2-yl)benzo[c]phenoxazin-1-ol);[11-chloro-7-(4,6-diphenyl-1,3,5-triazin-2-yl)benzo[c]phenoxazin-1-yl] trifluoromethanesulfonate;1,2-dibromo-3-chlorobenzene;trifluoromethanesulfonic acid (PubChem CID 165085838) has the molecular formula C148H97BBr2Cl6F6N18O17S2 and a molecular weight of 2960.97 g/mol. Its IUPAC name is 2-aminonaphthalene-1,8-diol;(2-aminophenyl)boronic acid;11-chloro-7H-benzo[c]phenoxazin-1-ol;2-chloro-4,6-diphenyl-1,3,5-triazine;bis(11-chloro-7-(4,6-diphenyl-1,3,5-triazin-2-yl)benzo[c]phenoxazin-1-ol);[11-chloro-7-(4,6-diphenyl-1,3,5-triazin-2-yl)benzo[c]phenoxazin-1-yl] trifluoromethanesulfonate;1,2-dibromo-3-chlorobenzene;trifluoromethanesulfonic acid.

Molecular Properties

• Compound Name: 2-aminonaphthalene-1,8-diol;(2-aminophenyl)boronic acid;11-chloro-7H-benzo[c]phenoxazin-1-ol;2-chloro-4,6-diphenyl-1,3,5-triazine;bis(11-chloro-7-(4,6-diphenyl-1,3,5-triazin-2-yl)benzo[c]phenoxazin-1-ol);[11-chloro-7-(4,6-diphenyl-1,3,5-triazin-2-yl)benzo[c]phenoxazin-1-yl] trifluoromethanesulfonate;1,2-dibromo-3-chlorobenzene;trifluoromethanesulfonic acid
• PubChem CID: 165085838
• Molecular Formula: C148H97BBr2Cl6F6N18O17S2
• Molecular Weight: 2960.97 g/mol
• Exact Mass: 2954.32
• IUPAC Name: 2-aminonaphthalene-1,8-diol;(2-aminophenyl)boronic acid;11-chloro-7H-benzo[c]phenoxazin-1-ol;2-chloro-4,6-diphenyl-1,3,5-triazine;bis(11-chloro-7-(4,6-diphenyl-1,3,5-triazin-2-yl)benzo[c]phenoxazin-1-ol);[11-chloro-7-(4,6-diphenyl-1,3,5-triazin-2-yl)benzo[c]phenoxazin-1-yl] trifluoromethanesulfonate;1,2-dibromo-3-chlorobenzene;trifluoromethanesulfonic acid
• SMILES: Clc1cccc(Br)c1Br.Clc1nc(-c2ccccc2)nc(-c2ccccc2)n1.Nc1ccc2cccc(O)c2c1O.Nc1ccccc1B(O)O.O=S(=O)(O)C(F)(F)F.O=S(=O)(Oc1cccc2ccc3c(c12)Oc1c(Cl)cccc1N3c1nc(-c2ccccc2)nc(-c2ccccc2)n1)C(F)(F)F.Oc1cccc2ccc3c(c12)Oc1c(Cl)cccc1N3.Oc1cccc2ccc3c(c12)Oc1c(Cl)cccc1N3c1nc(-c2ccccc2)nc(-c2ccccc2)n1.Oc1cccc2ccc3c(c12)Oc1c(Cl)cccc1N3c1nc(-c2ccccc2)nc(-c2ccccc2)n1
• InChI: InChI=1S/C32H18ClF3N4O4S.2C31H19ClN4O2.C16H10ClNO2.C15H10ClN3.C10H9NO2.C6H8BNO2.C6H3Br2Cl.CHF3O3S/c33-22-14-8-15-23-27(22)43-28-24(18-17-19-13-7-16-25(26(19)28)44-45(41,42)32(34,35)36)40(23)31-38-29(20-9-3-1-4-10-20)37-30(39-31)21-11-5-2-6-12-21;2*32-22-14-8-15-23-27(22)38-28-24(18-17-19-13-7-16-25(37)26(19)28)36(23)31-34-29(20-9-3-1-4-10-20)33-30(35-31)21-11-5-2-6-12-21;17-10-4-2-5-11-15(10)20-16-12(18-11)8-7-9-3-1-6-13(19)14(9)16;16-15-18-13(11-7-3-1-4-8-11)17-14(19-15)12-9-5-2-6-10-12;11-7-5-4-6-2-1-3-8(12)9(6)10(7)13;8-6-4-2-1-3-5(6)7(9)10;7-4-2-1-3-5(9)6(4)8;2-1(3,4)8(5,6)7/h1-18H;2*1-18,37H;1-8,18-19H;1-10H;1-5,12-13H,11H2;1-4,9-10H,8H2;1-3H;(H,5,6,7)
• InChIKey: VWUNCPJRAJXMBW-UHFFFAOYSA-N
• XLogP: 39.35
• TPSA: 504.74 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 34
• Rotatable Bonds: 14
• Heavy Atoms: 200
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2960.97
LogP ≤ 5	39.35
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-aminonaphthalene-1,8-diol;(2-aminophenyl)boronic acid;11-chloro-7H-benzo[c]phenoxazin-1-ol;2-chloro-4,6-diphenyl-1,3,5-triazine;bis(11-chloro-7-(4,6-diphenyl-1,3,5-triazin-2-yl)benzo[c]phenoxazin-1-ol);[11-chloro-7-(4,6-diphenyl-1,3,5-triazin-2-yl)benzo[c]phenoxazin-1-yl] trifluoromethanesulfonate;1,2-dibromo-3-chlorobenzene;trifluoromethanesulfonic acid?

The IUPAC name of 2-aminonaphthalene-1,8-diol;(2-aminophenyl)boronic acid;11-chloro-7H-benzo[c]phenoxazin-1-ol;2-chloro-4,6-diphenyl-1,3,5-triazine;bis(11-chloro-7-(4,6-diphenyl-1,3,5-triazin-2-yl)benzo[c]phenoxazin-1-ol);[11-chloro-7-(4,6-diphenyl-1,3,5-triazin-2-yl)benzo[c]phenoxazin-1-yl] trifluoromethanesulfonate;1,2-dibromo-3-chlorobenzene;trifluoromethanesulfonic acid (CID 165085838) is 2-aminonaphthalene-1,8-diol;(2-aminophenyl)boronic acid;11-chloro-7H-benzo[c]phenoxazin-1-ol;2-chloro-4,6-diphenyl-1,3,5-triazine;bis(11-chloro-7-(4,6-diphenyl-1,3,5-triazin-2-yl)benzo[c]phenoxazin-1-ol);[11-chloro-7-(4,6-diphenyl-1,3,5-triazin-2-yl)benzo[c]phenoxazin-1-yl] trifluoromethanesulfonate;1,2-dibromo-3-chlorobenzene;trifluoromethanesulfonic acid.

What is the SMILES notation for 2-aminonaphthalene-1,8-diol;(2-aminophenyl)boronic acid;11-chloro-7H-benzo[c]phenoxazin-1-ol;2-chloro-4,6-diphenyl-1,3,5-triazine;bis(11-chloro-7-(4,6-diphenyl-1,3,5-triazin-2-yl)benzo[c]phenoxazin-1-ol);[11-chloro-7-(4,6-diphenyl-1,3,5-triazin-2-yl)benzo[c]phenoxazin-1-yl] trifluoromethanesulfonate;1,2-dibromo-3-chlorobenzene;trifluoromethanesulfonic acid?

The canonical SMILES for 2-aminonaphthalene-1,8-diol;(2-aminophenyl)boronic acid;11-chloro-7H-benzo[c]phenoxazin-1-ol;2-chloro-4,6-diphenyl-1,3,5-triazine;bis(11-chloro-7-(4,6-diphenyl-1,3,5-triazin-2-yl)benzo[c]phenoxazin-1-ol);[11-chloro-7-(4,6-diphenyl-1,3,5-triazin-2-yl)benzo[c]phenoxazin-1-yl] trifluoromethanesulfonate;1,2-dibromo-3-chlorobenzene;trifluoromethanesulfonic acid is Clc1cccc(Br)c1Br.Clc1nc(-c2ccccc2)nc(-c2ccccc2)n1.Nc1ccc2cccc(O)c2c1O.Nc1ccccc1B(O)O.O=S(=O)(O)C(F)(F)F.O=S(=O)(Oc1cccc2ccc3c(c12)Oc1c(Cl)cccc1N3c1nc(-c2ccccc2)nc(-c2ccccc2)n1)C(F)(F)F.Oc1cccc2ccc3c(c12)Oc1c(Cl)cccc1N3.Oc1cccc2ccc3c(c12)Oc1c(Cl)cccc1N3c1nc(-c2ccccc2)nc(-c2ccccc2)n1.Oc1cccc2ccc3c(c12)Oc1c(Cl)cccc1N3c1nc(-c2ccccc2)nc(-c2ccccc2)n1.

What is the InChIKey of 2-aminonaphthalene-1,8-diol;(2-aminophenyl)boronic acid;11-chloro-7H-benzo[c]phenoxazin-1-ol;2-chloro-4,6-diphenyl-1,3,5-triazine;bis(11-chloro-7-(4,6-diphenyl-1,3,5-triazin-2-yl)benzo[c]phenoxazin-1-ol);[11-chloro-7-(4,6-diphenyl-1,3,5-triazin-2-yl)benzo[c]phenoxazin-1-yl] trifluoromethanesulfonate;1,2-dibromo-3-chlorobenzene;trifluoromethanesulfonic acid?

The InChIKey is VWUNCPJRAJXMBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H18ClF3N4O4S.2C31H19ClN4O2.C16H10ClNO2.C15H10ClN3.C10H9NO2.C6H8BNO2.C6H3Br2Cl.CHF3O3S/c33-22-14-8-15-23-27(22)43-28-24(18-17-19-13-7-16-25(26(19)28)44-45(41,42)32(34,35)36)40(23)31-38-29(20-9-3-1-4-10-20)37-30(39-31)21-11-5-2-6-12-21;2*32-22-14-8-15-23-27(22)38-28-24(18-17-19-13-7-16-25(37)26(19)28)36(23)31-34-29(20-9-3-1-4-10-20)33-30(35-31)21-11-5-2-6-12-21;17-10-4-2-5-11-15(10)20-16-12(18-11)8-7-9-3-1-6-13(19)14(9)16;16-15-18-13(11-7-3-1-4-8-11)17-14(19-15)12-9-5-2-6-10-12;11-7-5-4-6-2-1-3-8(12)9(6)10(7)13;8-6-4-2-1-3-5(6)7(9)10;7-4-2-1-3-5(9)6(4)8;2-1(3,4)8(5,6)7/h1-18H;2*1-18,37H;1-8,18-19H;1-10H;1-5,12-13H,11H2;1-4,9-10H,8H2;1-3H;(H,5,6,7).

What are the key properties of 2-aminonaphthalene-1,8-diol;(2-aminophenyl)boronic acid;11-chloro-7H-benzo[c]phenoxazin-1-ol;2-chloro-4,6-diphenyl-1,3,5-triazine;bis(11-chloro-7-(4,6-diphenyl-1,3,5-triazin-2-yl)benzo[c]phenoxazin-1-ol);[11-chloro-7-(4,6-diphenyl-1,3,5-triazin-2-yl)benzo[c]phenoxazin-1-yl] trifluoromethanesulfonate;1,2-dibromo-3-chlorobenzene;trifluoromethanesulfonic acid?

2-aminonaphthalene-1,8-diol;(2-aminophenyl)boronic acid;11-chloro-7H-benzo[c]phenoxazin-1-ol;2-chloro-4,6-diphenyl-1,3,5-triazine;bis(11-chloro-7-(4,6-diphenyl-1,3,5-triazin-2-yl)benzo[c]phenoxazin-1-ol);[11-chloro-7-(4,6-diphenyl-1,3,5-triazin-2-yl)benzo[c]phenoxazin-1-yl] trifluoromethanesulfonate;1,2-dibromo-3-chlorobenzene;trifluoromethanesulfonic acid has a molecular weight of 2960.97 g/mol, XLogP of 39.35, 14 rotatable bonds, 11 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 2-aminonaphthalene-1,8-diol;(2-aminophenyl)boronic acid;11-chloro-7H-benzo[c]phenoxazin-1-ol;2-chloro-4,6-diphenyl-1,3,5-triazine;bis(11-chloro-7-(4,6-diphenyl-1,3,5-triazin-2-yl)benzo[c]phenoxazin-1-ol);[11-chloro-7-(4,6-diphenyl-1,3,5-triazin-2-yl)benzo[c]phenoxazin-1-yl] trifluoromethanesulfonate;1,2-dibromo-3-chlorobenzene;trifluoromethanesulfonic acid is sourced from PubChem (CID 165085838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).