4-bromo-3-fluorobenzoic acid;12-(4-bromo-3-fluorobenzoyl)-4-methyl-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-(bromomethyl)-1,2-dimethoxybenzene;3-bromo-N-phenylpyridine-4-carboxamide;1-chloroethyl carbonochloridate;12-[(3,4-dimethoxyphenyl)methyl]-4-methyl-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-methyl-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;4-methyl-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-methyl-1H-pyrazole;1,10-phenanthroline

C127H114Br4Cl2F2N22O14 — CID 163883355

About 4-bromo-3-fluorobenzoic acid;12-(4-bromo-3-fluorobenzoyl)-4-methyl-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-(bromomethyl)-1,2-dimethoxybenzene;3-bromo-N-phenylpyridine-4-carboxamide;1-chloroethyl carbonochloridate;12-[(3,4-dimethoxyphenyl)methyl]-4-methyl-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-methyl-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;4-methyl-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-methyl-1H-pyrazole;1,10-phenanthroline

4-bromo-3-fluorobenzoic acid;12-(4-bromo-3-fluorobenzoyl)-4-methyl-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-(bromomethyl)-1,2-dimethoxybenzene;3-bromo-N-phenylpyridine-4-carboxamide;1-chloroethyl carbonochloridate;12-[(3,4-dimethoxyphenyl)methyl]-4-methyl-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-methyl-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;4-methyl-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-methyl-1H-pyrazole;1,10-phenanthroline (PubChem CID 163883355) has the molecular formula C127H114Br4Cl2F2N22O14 and a molecular weight of 2600.97 g/mol. Its IUPAC name is 4-bromo-3-fluorobenzoic acid;12-(4-bromo-3-fluorobenzoyl)-4-methyl-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-(bromomethyl)-1,2-dimethoxybenzene;3-bromo-N-phenylpyridine-4-carboxamide;1-chloroethyl carbonochloridate;12-[(3,4-dimethoxyphenyl)methyl]-4-methyl-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-methyl-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;4-methyl-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-methyl-1H-pyrazole;1,10-phenanthroline.

Molecular Properties

• Compound Name: 4-bromo-3-fluorobenzoic acid;12-(4-bromo-3-fluorobenzoyl)-4-methyl-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-(bromomethyl)-1,2-dimethoxybenzene;3-bromo-N-phenylpyridine-4-carboxamide;1-chloroethyl carbonochloridate;12-[(3,4-dimethoxyphenyl)methyl]-4-methyl-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-methyl-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;4-methyl-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-methyl-1H-pyrazole;1,10-phenanthroline
• PubChem CID: 163883355
• Molecular Formula: C127H114Br4Cl2F2N22O14
• Molecular Weight: 2600.97 g/mol
• Exact Mass: 2594.50
• IUPAC Name: 4-bromo-3-fluorobenzoic acid;12-(4-bromo-3-fluorobenzoyl)-4-methyl-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-(bromomethyl)-1,2-dimethoxybenzene;3-bromo-N-phenylpyridine-4-carboxamide;1-chloroethyl carbonochloridate;12-[(3,4-dimethoxyphenyl)methyl]-4-methyl-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-methyl-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;4-methyl-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-methyl-1H-pyrazole;1,10-phenanthroline
• SMILES: CC(Cl)OC(=O)Cl.COc1ccc(CBr)cc1OC.COc1ccc(CN2CCc3c(n4nc(C)cc4n(-c4ccccc4)c3=O)C2)cc1OC.Cc1cc2n(-c3ccccc3)c(=O)c3c(n2n1)CN(C(=O)c1ccc(Br)c(F)c1)CC3.Cc1cc2n(-c3ccccc3)c(=O)c3c(n2n1)CNCC3.Cc1cc2n(-c3ccccc3)c(=O)c3ccncc3n2n1.Cc1ccn[nH]1.O=C(Nc1ccccc1)c1ccncc1Br.O=C(O)c1ccc(Br)c(F)c1.c1cnc2c(c1)ccc1cccnc12
• InChI: InChI=1S/C25H26N4O3.C23H18BrFN4O2.C16H16N4O.C16H12N4O.C12H9BrN2O.C12H8N2.C9H11BrO2.C7H4BrFO2.C4H6N2.C3H4Cl2O2/c1-17-13-24-28(19-7-5-4-6-8-19)25(30)20-11-12-27(16-21(20)29(24)26-17)15-18-9-10-22(31-2)23(14-18)32-3;1-14-11-21-28(16-5-3-2-4-6-16)23(31)17-9-10-27(13-20(17)29(21)26-14)22(30)15-7-8-18(24)19(25)12-15;2*1-11-9-15-19(12-5-3-2-4-6-12)16(21)13-7-8-17-10-14(13)20(15)18-11;13-11-8-14-7-6-10(11)12(16)15-9-4-2-1-3-5-9;1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;1-11-8-4-3-7(6-10)5-9(8)12-2;8-5-2-1-4(7(10)11)3-6(5)9;1-4-2-3-5-6-4;1-2(4)7-3(5)6/h4-10,13-14H,11-12,15-16H2,1-3H3;2-8,11-12H,9-10,13H2,1H3;2-6,9,17H,7-8,10H2,1H3;2-10H,1H3;1-8H,(H,15,16);1-8H;3-5H,6H2,1-2H3;1-3H,(H,10,11);2-3H,1H3,(H,5,6);2H,1H3
• InChIKey: PVFBGMFROCVSSM-UHFFFAOYSA-N
• XLogP: 24.47
• TPSA: 402.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 32
• Rotatable Bonds: 16
• Heavy Atoms: 171
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2600.97
LogP ≤ 5	24.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-fluorobenzoic acid;12-(4-bromo-3-fluorobenzoyl)-4-methyl-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-(bromomethyl)-1,2-dimethoxybenzene;3-bromo-N-phenylpyridine-4-carboxamide;1-chloroethyl carbonochloridate;12-[(3,4-dimethoxyphenyl)methyl]-4-methyl-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-methyl-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;4-methyl-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-methyl-1H-pyrazole;1,10-phenanthroline?

The IUPAC name of 4-bromo-3-fluorobenzoic acid;12-(4-bromo-3-fluorobenzoyl)-4-methyl-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-(bromomethyl)-1,2-dimethoxybenzene;3-bromo-N-phenylpyridine-4-carboxamide;1-chloroethyl carbonochloridate;12-[(3,4-dimethoxyphenyl)methyl]-4-methyl-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-methyl-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;4-methyl-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-methyl-1H-pyrazole;1,10-phenanthroline (CID 163883355) is 4-bromo-3-fluorobenzoic acid;12-(4-bromo-3-fluorobenzoyl)-4-methyl-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-(bromomethyl)-1,2-dimethoxybenzene;3-bromo-N-phenylpyridine-4-carboxamide;1-chloroethyl carbonochloridate;12-[(3,4-dimethoxyphenyl)methyl]-4-methyl-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-methyl-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;4-methyl-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-methyl-1H-pyrazole;1,10-phenanthroline.

What is the SMILES notation for 4-bromo-3-fluorobenzoic acid;12-(4-bromo-3-fluorobenzoyl)-4-methyl-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-(bromomethyl)-1,2-dimethoxybenzene;3-bromo-N-phenylpyridine-4-carboxamide;1-chloroethyl carbonochloridate;12-[(3,4-dimethoxyphenyl)methyl]-4-methyl-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-methyl-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;4-methyl-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-methyl-1H-pyrazole;1,10-phenanthroline?

The canonical SMILES for 4-bromo-3-fluorobenzoic acid;12-(4-bromo-3-fluorobenzoyl)-4-methyl-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-(bromomethyl)-1,2-dimethoxybenzene;3-bromo-N-phenylpyridine-4-carboxamide;1-chloroethyl carbonochloridate;12-[(3,4-dimethoxyphenyl)methyl]-4-methyl-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-methyl-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;4-methyl-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-methyl-1H-pyrazole;1,10-phenanthroline is CC(Cl)OC(=O)Cl.COc1ccc(CBr)cc1OC.COc1ccc(CN2CCc3c(n4nc(C)cc4n(-c4ccccc4)c3=O)C2)cc1OC.Cc1cc2n(-c3ccccc3)c(=O)c3c(n2n1)CN(C(=O)c1ccc(Br)c(F)c1)CC3.Cc1cc2n(-c3ccccc3)c(=O)c3c(n2n1)CNCC3.Cc1cc2n(-c3ccccc3)c(=O)c3ccncc3n2n1.Cc1ccn[nH]1.O=C(Nc1ccccc1)c1ccncc1Br.O=C(O)c1ccc(Br)c(F)c1.c1cnc2c(c1)ccc1cccnc12.

What is the InChIKey of 4-bromo-3-fluorobenzoic acid;12-(4-bromo-3-fluorobenzoyl)-4-methyl-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-(bromomethyl)-1,2-dimethoxybenzene;3-bromo-N-phenylpyridine-4-carboxamide;1-chloroethyl carbonochloridate;12-[(3,4-dimethoxyphenyl)methyl]-4-methyl-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-methyl-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;4-methyl-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-methyl-1H-pyrazole;1,10-phenanthroline?

The InChIKey is PVFBGMFROCVSSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3.C23H18BrFN4O2.C16H16N4O.C16H12N4O.C12H9BrN2O.C12H8N2.C9H11BrO2.C7H4BrFO2.C4H6N2.C3H4Cl2O2/c1-17-13-24-28(19-7-5-4-6-8-19)25(30)20-11-12-27(16-21(20)29(24)26-17)15-18-9-10-22(31-2)23(14-18)32-3;1-14-11-21-28(16-5-3-2-4-6-16)23(31)17-9-10-27(13-20(17)29(21)26-14)22(30)15-7-8-18(24)19(25)12-15;2*1-11-9-15-19(12-5-3-2-4-6-12)16(21)13-7-8-17-10-14(13)20(15)18-11;13-11-8-14-7-6-10(11)12(16)15-9-4-2-1-3-5-9;1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;1-11-8-4-3-7(6-10)5-9(8)12-2;8-5-2-1-4(7(10)11)3-6(5)9;1-4-2-3-5-6-4;1-2(4)7-3(5)6/h4-10,13-14H,11-12,15-16H2,1-3H3;2-8,11-12H,9-10,13H2,1H3;2-6,9,17H,7-8,10H2,1H3;2-10H,1H3;1-8H,(H,15,16);1-8H;3-5H,6H2,1-2H3;1-3H,(H,10,11);2-3H,1H3,(H,5,6);2H,1H3.

What are the key properties of 4-bromo-3-fluorobenzoic acid;12-(4-bromo-3-fluorobenzoyl)-4-methyl-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-(bromomethyl)-1,2-dimethoxybenzene;3-bromo-N-phenylpyridine-4-carboxamide;1-chloroethyl carbonochloridate;12-[(3,4-dimethoxyphenyl)methyl]-4-methyl-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-methyl-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;4-methyl-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-methyl-1H-pyrazole;1,10-phenanthroline?

4-bromo-3-fluorobenzoic acid;12-(4-bromo-3-fluorobenzoyl)-4-methyl-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-(bromomethyl)-1,2-dimethoxybenzene;3-bromo-N-phenylpyridine-4-carboxamide;1-chloroethyl carbonochloridate;12-[(3,4-dimethoxyphenyl)methyl]-4-methyl-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-methyl-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;4-methyl-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-methyl-1H-pyrazole;1,10-phenanthroline has a molecular weight of 2600.97 g/mol, XLogP of 24.47, 16 rotatable bonds, 4 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-3-fluorobenzoic acid;12-(4-bromo-3-fluorobenzoyl)-4-methyl-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-(bromomethyl)-1,2-dimethoxybenzene;3-bromo-N-phenylpyridine-4-carboxamide;1-chloroethyl carbonochloridate;12-[(3,4-dimethoxyphenyl)methyl]-4-methyl-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-methyl-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;4-methyl-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-methyl-1H-pyrazole;1,10-phenanthroline is sourced from PubChem (CID 163883355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).