4-bromobenzene-1,2-diamine;bromomethane;2-bromopyridine-3-carbaldehyde;17-bromo-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene;(2-chlorophenyl)boronic acid;2-(2-chlorophenyl)pyridine-3-carbaldehyde;2-[2-(2-chlorophenyl)-3-pyridinyl]-1H-benzimidazole;17-diphenylphosphoryl-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene;oxo(diphenyl)phosphanium

C109H80BBr4Cl3N13O6P2+ — CID 158015856

IUPAC4-bromobenzene-1,2-diamine;bromomethane;2-bromopyridine-3-carbaldehyde;17-bromo-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene;(2-chlorophenyl)boronic acid;2-(2-chlorophenyl)pyridine-3-carbaldehyde;2-[2-(2-chlorophenyl)-3-pyridinyl]-1H-benzimidazole;17-diphenylphosphoryl-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene;oxo(diphenyl)phosphanium
SMILESBrc1ccc2nc3c4cccnc4c4ccccc4n3c2c1.CBr.Clc1ccccc1-c1ncccc1-c1nc2ccccc2[nH]1.Nc1ccc(Br)cc1N.O=Cc1cccnc1-c1ccccc1Cl.O=Cc1cccnc1Br.O=P(c1ccccc1)(c1ccccc1)c1ccc2nc3c4cccnc4c4ccccc4n3c2c1.O=[P+](c1ccccc1)c1ccccc1.OB(O)c1ccccc1Cl
InChIInChI=1S/C30H20N3OP.C18H10BrN3.C18H12ClN3.C12H8ClNO.C12H10OP.C6H6BClO2.C6H7BrN2.C6H4BrNO.CH3Br/c34-35(21-10-3-1-4-11-21,22-12-5-2-6-13-22)23-17-18-26-28(20-23)33-27-16-8-7-14-24(27)29-25(30(33)32-26)15-9-19-31-29;19-11-7-8-14-16(10-11)22-15-6-2-1-4-12(15)17-13(18(22)21-14)5-3-9-20-17;19-14-8-2-1-6-12(14)17-13(7-5-11-20-17)18-21-15-9-3-4-10-16(15)22-18;13-11-6-2-1-5-10(11)12-9(8-15)4-3-7-14-12;13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12;8-6-4-2-1-3-5(6)7(9)10;7-4-1-2-5(8)6(9)3-4;7-6-5(4-9)2-1-3-8-6;1-2/h1-20H;1-10H;1-11H,(H,21,22);1-8H;1-10H;1-4,9-10H;1-3H,8-9H2;1-4H;1H3/q;;;;+1;;;;
InChIKeyCJVGUGYMCGBQKV-UHFFFAOYSA-N
MW2166.66 g/mol
LogP25.71
Rot. Bonds11

About 4-bromobenzene-1,2-diamine;bromomethane;2-bromopyridine-3-carbaldehyde;17-bromo-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene;(2-chlorophenyl)boronic acid;2-(2-chlorophenyl)pyridine-3-carbaldehyde;2-[2-(2-chlorophenyl)-3-pyridinyl]-1H-benzimidazole;17-diphenylphosphoryl-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene;oxo(diphenyl)phosphanium

4-bromobenzene-1,2-diamine;bromomethane;2-bromopyridine-3-carbaldehyde;17-bromo-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene;(2-chlorophenyl)boronic acid;2-(2-chlorophenyl)pyridine-3-carbaldehyde;2-[2-(2-chlorophenyl)-3-pyridinyl]-1H-benzimidazole;17-diphenylphosphoryl-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene;oxo(diphenyl)phosphanium (PubChem CID 158015856) has the molecular formula C109H80BBr4Cl3N13O6P2+ and a molecular weight of 2166.66 g/mol. Its IUPAC name is 4-bromobenzene-1,2-diamine;bromomethane;2-bromopyridine-3-carbaldehyde;17-bromo-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene;(2-chlorophenyl)boronic acid;2-(2-chlorophenyl)pyridine-3-carbaldehyde;2-[2-(2-chlorophenyl)-3-pyridinyl]-1H-benzimidazole;17-diphenylphosphoryl-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene;oxo(diphenyl)phosphanium.

Molecular Properties

Compound Name4-bromobenzene-1,2-diamine;bromomethane;2-bromopyridine-3-carbaldehyde;17-bromo-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene;(2-chlorophenyl)boronic acid;2-(2-chlorophenyl)pyridine-3-carbaldehyde;2-[2-(2-chlorophenyl)-3-pyridinyl]-1H-benzimidazole;17-diphenylphosphoryl-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene;oxo(diphenyl)phosphanium
PubChem CID158015856
Molecular FormulaC109H80BBr4Cl3N13O6P2+
Molecular Weight2166.66 g/mol
Exact Mass2160.17
IUPAC Name4-bromobenzene-1,2-diamine;bromomethane;2-bromopyridine-3-carbaldehyde;17-bromo-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene;(2-chlorophenyl)boronic acid;2-(2-chlorophenyl)pyridine-3-carbaldehyde;2-[2-(2-chlorophenyl)-3-pyridinyl]-1H-benzimidazole;17-diphenylphosphoryl-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene;oxo(diphenyl)phosphanium
SMILESBrc1ccc2nc3c4cccnc4c4ccccc4n3c2c1.CBr.Clc1ccccc1-c1ncccc1-c1nc2ccccc2[nH]1.Nc1ccc(Br)cc1N.O=Cc1cccnc1-c1ccccc1Cl.O=Cc1cccnc1Br.O=P(c1ccccc1)(c1ccccc1)c1ccc2nc3c4cccnc4c4ccccc4n3c2c1.O=[P+](c1ccccc1)c1ccccc1.OB(O)c1ccccc1Cl
InChIInChI=1S/C30H20N3OP.C18H10BrN3.C18H12ClN3.C12H8ClNO.C12H10OP.C6H6BClO2.C6H7BrN2.C6H4BrNO.CH3Br/c34-35(21-10-3-1-4-11-21,22-12-5-2-6-13-22)23-17-18-26-28(20-23)33-27-16-8-7-14-24(27)29-25(30(33)32-26)15-9-19-31-29;19-11-7-8-14-16(10-11)22-15-6-2-1-4-12(15)17-13(18(22)21-14)5-3-9-20-17;19-14-8-2-1-6-12(14)17-13(7-5-11-20-17)18-21-15-9-3-4-10-16(15)22-18;13-11-6-2-1-5-10(11)12-9(8-15)4-3-7-14-12;13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12;8-6-4-2-1-3-5(6)7(9)10;7-4-1-2-5(8)6(9)3-4;7-6-5(4-9)2-1-3-8-6;1-2/h1-20H;1-10H;1-11H,(H,21,22);1-8H;1-10H;1-4,9-10H;1-3H,8-9H2;1-4H;1H3/q;;;;+1;;;;
InChIKeyCJVGUGYMCGBQKV-UHFFFAOYSA-N
XLogP25.71
TPSA288.51 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds11
Heavy Atoms138
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002166.66
LogP ≤ 525.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 4-bromobenzene-1,2-diamine;bromomethane;2-bromopyridine-3-carbaldehyde;17-bromo-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene;(2-chlorophenyl)boronic acid;2-(2-chlorophenyl)pyridine-3-carbaldehyde;2-[2-(2-chlorophenyl)-3-pyridinyl]-1H-benzimidazole;17-diphenylphosphoryl-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene;oxo(diphenyl)phosphanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-bromobenzene-1,2-diamine;bromomethane;2-bromopyridine-3-carbaldehyde;17-bromo-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene;(2-chlorophenyl)boronic acid;2-(2-chlorophenyl)pyridine-3-carbaldehyde;2-[2-(2-chlorophenyl)-3-pyridinyl]-1H-benzimidazole;17-diphenylphosphoryl-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene;oxo(diphenyl)phosphanium?
The IUPAC name of 4-bromobenzene-1,2-diamine;bromomethane;2-bromopyridine-3-carbaldehyde;17-bromo-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene;(2-chlorophenyl)boronic acid;2-(2-chlorophenyl)pyridine-3-carbaldehyde;2-[2-(2-chlorophenyl)-3-pyridinyl]-1H-benzimidazole;17-diphenylphosphoryl-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene;oxo(diphenyl)phosphanium (CID 158015856) is 4-bromobenzene-1,2-diamine;bromomethane;2-bromopyridine-3-carbaldehyde;17-bromo-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene;(2-chlorophenyl)boronic acid;2-(2-chlorophenyl)pyridine-3-carbaldehyde;2-[2-(2-chlorophenyl)-3-pyridinyl]-1H-benzimidazole;17-diphenylphosphoryl-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene;oxo(diphenyl)phosphanium.
What is the SMILES notation for 4-bromobenzene-1,2-diamine;bromomethane;2-bromopyridine-3-carbaldehyde;17-bromo-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene;(2-chlorophenyl)boronic acid;2-(2-chlorophenyl)pyridine-3-carbaldehyde;2-[2-(2-chlorophenyl)-3-pyridinyl]-1H-benzimidazole;17-diphenylphosphoryl-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene;oxo(diphenyl)phosphanium?
The canonical SMILES for 4-bromobenzene-1,2-diamine;bromomethane;2-bromopyridine-3-carbaldehyde;17-bromo-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene;(2-chlorophenyl)boronic acid;2-(2-chlorophenyl)pyridine-3-carbaldehyde;2-[2-(2-chlorophenyl)-3-pyridinyl]-1H-benzimidazole;17-diphenylphosphoryl-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene;oxo(diphenyl)phosphanium is Brc1ccc2nc3c4cccnc4c4ccccc4n3c2c1.CBr.Clc1ccccc1-c1ncccc1-c1nc2ccccc2[nH]1.Nc1ccc(Br)cc1N.O=Cc1cccnc1-c1ccccc1Cl.O=Cc1cccnc1Br.O=P(c1ccccc1)(c1ccccc1)c1ccc2nc3c4cccnc4c4ccccc4n3c2c1.O=[P+](c1ccccc1)c1ccccc1.OB(O)c1ccccc1Cl.
What is the InChIKey of 4-bromobenzene-1,2-diamine;bromomethane;2-bromopyridine-3-carbaldehyde;17-bromo-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene;(2-chlorophenyl)boronic acid;2-(2-chlorophenyl)pyridine-3-carbaldehyde;2-[2-(2-chlorophenyl)-3-pyridinyl]-1H-benzimidazole;17-diphenylphosphoryl-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene;oxo(diphenyl)phosphanium?
The InChIKey is CJVGUGYMCGBQKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20N3OP.C18H10BrN3.C18H12ClN3.C12H8ClNO.C12H10OP.C6H6BClO2.C6H7BrN2.C6H4BrNO.CH3Br/c34-35(21-10-3-1-4-11-21,22-12-5-2-6-13-22)23-17-18-26-28(20-23)33-27-16-8-7-14-24(27)29-25(30(33)32-26)15-9-19-31-29;19-11-7-8-14-16(10-11)22-15-6-2-1-4-12(15)17-13(18(22)21-14)5-3-9-20-17;19-14-8-2-1-6-12(14)17-13(7-5-11-20-17)18-21-15-9-3-4-10-16(15)22-18;13-11-6-2-1-5-10(11)12-9(8-15)4-3-7-14-12;13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12;8-6-4-2-1-3-5(6)7(9)10;7-4-1-2-5(8)6(9)3-4;7-6-5(4-9)2-1-3-8-6;1-2/h1-20H;1-10H;1-11H,(H,21,22);1-8H;1-10H;1-4,9-10H;1-3H,8-9H2;1-4H;1H3/q;;;;+1;;;;.
What are the key properties of 4-bromobenzene-1,2-diamine;bromomethane;2-bromopyridine-3-carbaldehyde;17-bromo-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene;(2-chlorophenyl)boronic acid;2-(2-chlorophenyl)pyridine-3-carbaldehyde;2-[2-(2-chlorophenyl)-3-pyridinyl]-1H-benzimidazole;17-diphenylphosphoryl-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene;oxo(diphenyl)phosphanium?
4-bromobenzene-1,2-diamine;bromomethane;2-bromopyridine-3-carbaldehyde;17-bromo-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene;(2-chlorophenyl)boronic acid;2-(2-chlorophenyl)pyridine-3-carbaldehyde;2-[2-(2-chlorophenyl)-3-pyridinyl]-1H-benzimidazole;17-diphenylphosphoryl-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene;oxo(diphenyl)phosphanium has a molecular weight of 2166.66 g/mol, XLogP of 25.71, 11 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromobenzene-1,2-diamine;bromomethane;2-bromopyridine-3-carbaldehyde;17-bromo-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene;(2-chlorophenyl)boronic acid;2-(2-chlorophenyl)pyridine-3-carbaldehyde;2-[2-(2-chlorophenyl)-3-pyridinyl]-1H-benzimidazole;17-diphenylphosphoryl-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene;oxo(diphenyl)phosphanium is sourced from PubChem (CID 158015856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).