2-bromopyridine-3-carbaldehyde;4-chlorobenzene-1,2-diamine;6-chloro-2-[2-(3-chloro-4-pyridinyl)-3-pyridinyl]-1H-benzimidazole;(3-chloro-4-pyridinyl)boronic acid;2-(3-chloro-4-pyridinyl)pyridine-3-carbaldehyde;18-chloro-6,11,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene;18-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,11,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene

C85H63B2BrCl6N18O6 — CID 158902190

IUPAC2-bromopyridine-3-carbaldehyde;4-chlorobenzene-1,2-diamine;6-chloro-2-[2-(3-chloro-4-pyridinyl)-3-pyridinyl]-1H-benzimidazole;(3-chloro-4-pyridinyl)boronic acid;2-(3-chloro-4-pyridinyl)pyridine-3-carbaldehyde;18-chloro-6,11,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene;18-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,11,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene
SMILESCC1(C)OB(c2ccc3c(c2)nc2c4cccnc4c4ccncc4n32)OC1(C)C.Clc1ccc2c(c1)nc1c3cccnc3c3ccncc3n21.Clc1ccc2nc(-c3cccnc3-c3ccncc3Cl)[nH]c2c1.Nc1ccc(Cl)cc1N.O=Cc1cccnc1-c1ccncc1Cl.O=Cc1cccnc1Br.OB(O)c1ccncc1Cl
InChIInChI=1S/C23H21BN4O2.C17H10Cl2N4.C17H9ClN4.C11H7ClN2O.C6H4BrNO.C6H7ClN2.C5H5BClNO2/c1-22(2)23(3,4)30-24(29-22)14-7-8-18-17(12-14)27-21-16-6-5-10-26-20(16)15-9-11-25-13-19(15)28(18)21;18-10-3-4-14-15(8-10)23-17(22-14)12-2-1-6-21-16(12)11-5-7-20-9-13(11)19;18-10-3-4-14-13(8-10)21-17-12-2-1-6-20-16(12)11-5-7-19-9-15(11)22(14)17;12-10-6-13-5-3-9(10)11-8(7-15)2-1-4-14-11;7-6-5(4-9)2-1-3-8-6;7-4-1-2-5(8)6(9)3-4;7-5-3-8-2-1-4(5)6(9)10/h5-13H,1-4H3;1-9H,(H,22,23);1-9H;1-7H;1-4H;1-3H,8-9H2;1-3,9-10H
InChIKeyJFOXXFRIKVEPQU-UHFFFAOYSA-N
MW1746.80 g/mol
LogP18.30
Rot. Bonds7

About 2-bromopyridine-3-carbaldehyde;4-chlorobenzene-1,2-diamine;6-chloro-2-[2-(3-chloro-4-pyridinyl)-3-pyridinyl]-1H-benzimidazole;(3-chloro-4-pyridinyl)boronic acid;2-(3-chloro-4-pyridinyl)pyridine-3-carbaldehyde;18-chloro-6,11,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene;18-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,11,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene

2-bromopyridine-3-carbaldehyde;4-chlorobenzene-1,2-diamine;6-chloro-2-[2-(3-chloro-4-pyridinyl)-3-pyridinyl]-1H-benzimidazole;(3-chloro-4-pyridinyl)boronic acid;2-(3-chloro-4-pyridinyl)pyridine-3-carbaldehyde;18-chloro-6,11,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene;18-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,11,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene (PubChem CID 158902190) has the molecular formula C85H63B2BrCl6N18O6 and a molecular weight of 1746.80 g/mol. Its IUPAC name is 2-bromopyridine-3-carbaldehyde;4-chlorobenzene-1,2-diamine;6-chloro-2-[2-(3-chloro-4-pyridinyl)-3-pyridinyl]-1H-benzimidazole;(3-chloro-4-pyridinyl)boronic acid;2-(3-chloro-4-pyridinyl)pyridine-3-carbaldehyde;18-chloro-6,11,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene;18-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,11,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene.

Molecular Properties

Compound Name2-bromopyridine-3-carbaldehyde;4-chlorobenzene-1,2-diamine;6-chloro-2-[2-(3-chloro-4-pyridinyl)-3-pyridinyl]-1H-benzimidazole;(3-chloro-4-pyridinyl)boronic acid;2-(3-chloro-4-pyridinyl)pyridine-3-carbaldehyde;18-chloro-6,11,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene;18-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,11,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene
PubChem CID158902190
Molecular FormulaC85H63B2BrCl6N18O6
Molecular Weight1746.80 g/mol
Exact Mass1742.27
IUPAC Name2-bromopyridine-3-carbaldehyde;4-chlorobenzene-1,2-diamine;6-chloro-2-[2-(3-chloro-4-pyridinyl)-3-pyridinyl]-1H-benzimidazole;(3-chloro-4-pyridinyl)boronic acid;2-(3-chloro-4-pyridinyl)pyridine-3-carbaldehyde;18-chloro-6,11,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene;18-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,11,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene
SMILESCC1(C)OB(c2ccc3c(c2)nc2c4cccnc4c4ccncc4n32)OC1(C)C.Clc1ccc2c(c1)nc1c3cccnc3c3ccncc3n21.Clc1ccc2nc(-c3cccnc3-c3ccncc3Cl)[nH]c2c1.Nc1ccc(Cl)cc1N.O=Cc1cccnc1-c1ccncc1Cl.O=Cc1cccnc1Br.OB(O)c1ccncc1Cl
InChIInChI=1S/C23H21BN4O2.C17H10Cl2N4.C17H9ClN4.C11H7ClN2O.C6H4BrNO.C6H7ClN2.C5H5BClNO2/c1-22(2)23(3,4)30-24(29-22)14-7-8-18-17(12-14)27-21-16-6-5-10-26-20(16)15-9-11-25-13-19(15)28(18)21;18-10-3-4-14-15(8-10)23-17(22-14)12-2-1-6-21-16(12)11-5-7-20-9-13(11)19;18-10-3-4-14-13(8-10)21-17-12-2-1-6-20-16(12)11-5-7-19-9-15(11)22(14)17;12-10-6-13-5-3-9(10)11-8(7-15)2-1-4-14-11;7-6-5(4-9)2-1-3-8-6;7-4-1-2-5(8)6(9)3-4;7-5-3-8-2-1-4(5)6(9)10/h5-13H,1-4H3;1-9H,(H,22,23);1-9H;1-7H;1-4H;1-3H,8-9H2;1-3,9-10H
InChIKeyJFOXXFRIKVEPQU-UHFFFAOYSA-N
XLogP18.30
TPSA337.28 Ų
H-Bond Donors5
H-Bond Acceptors23
Rotatable Bonds7
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001746.80
LogP ≤ 518.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-bromopyridine-3-carbaldehyde;4-chlorobenzene-1,2-diamine;6-chloro-2-[2-(3-chloro-4-pyridinyl)-3-pyridinyl]-1H-benzimidazole;(3-chloro-4-pyridinyl)boronic acid;2-(3-chloro-4-pyridinyl)pyridine-3-carbaldehyde;18-chloro-6,11,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene;18-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,11,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-bromopyridine-3-carbaldehyde;4-chlorobenzene-1,2-diamine;6-chloro-2-[2-(3-chloro-4-pyridinyl)-3-pyridinyl]-1H-benzimidazole;(3-chloro-4-pyridinyl)boronic acid;2-(3-chloro-4-pyridinyl)pyridine-3-carbaldehyde;18-chloro-6,11,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene;18-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,11,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene?
The IUPAC name of 2-bromopyridine-3-carbaldehyde;4-chlorobenzene-1,2-diamine;6-chloro-2-[2-(3-chloro-4-pyridinyl)-3-pyridinyl]-1H-benzimidazole;(3-chloro-4-pyridinyl)boronic acid;2-(3-chloro-4-pyridinyl)pyridine-3-carbaldehyde;18-chloro-6,11,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene;18-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,11,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene (CID 158902190) is 2-bromopyridine-3-carbaldehyde;4-chlorobenzene-1,2-diamine;6-chloro-2-[2-(3-chloro-4-pyridinyl)-3-pyridinyl]-1H-benzimidazole;(3-chloro-4-pyridinyl)boronic acid;2-(3-chloro-4-pyridinyl)pyridine-3-carbaldehyde;18-chloro-6,11,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene;18-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,11,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene.
What is the SMILES notation for 2-bromopyridine-3-carbaldehyde;4-chlorobenzene-1,2-diamine;6-chloro-2-[2-(3-chloro-4-pyridinyl)-3-pyridinyl]-1H-benzimidazole;(3-chloro-4-pyridinyl)boronic acid;2-(3-chloro-4-pyridinyl)pyridine-3-carbaldehyde;18-chloro-6,11,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene;18-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,11,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene?
The canonical SMILES for 2-bromopyridine-3-carbaldehyde;4-chlorobenzene-1,2-diamine;6-chloro-2-[2-(3-chloro-4-pyridinyl)-3-pyridinyl]-1H-benzimidazole;(3-chloro-4-pyridinyl)boronic acid;2-(3-chloro-4-pyridinyl)pyridine-3-carbaldehyde;18-chloro-6,11,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene;18-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,11,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene is CC1(C)OB(c2ccc3c(c2)nc2c4cccnc4c4ccncc4n32)OC1(C)C.Clc1ccc2c(c1)nc1c3cccnc3c3ccncc3n21.Clc1ccc2nc(-c3cccnc3-c3ccncc3Cl)[nH]c2c1.Nc1ccc(Cl)cc1N.O=Cc1cccnc1-c1ccncc1Cl.O=Cc1cccnc1Br.OB(O)c1ccncc1Cl.
What is the InChIKey of 2-bromopyridine-3-carbaldehyde;4-chlorobenzene-1,2-diamine;6-chloro-2-[2-(3-chloro-4-pyridinyl)-3-pyridinyl]-1H-benzimidazole;(3-chloro-4-pyridinyl)boronic acid;2-(3-chloro-4-pyridinyl)pyridine-3-carbaldehyde;18-chloro-6,11,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene;18-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,11,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene?
The InChIKey is JFOXXFRIKVEPQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BN4O2.C17H10Cl2N4.C17H9ClN4.C11H7ClN2O.C6H4BrNO.C6H7ClN2.C5H5BClNO2/c1-22(2)23(3,4)30-24(29-22)14-7-8-18-17(12-14)27-21-16-6-5-10-26-20(16)15-9-11-25-13-19(15)28(18)21;18-10-3-4-14-15(8-10)23-17(22-14)12-2-1-6-21-16(12)11-5-7-20-9-13(11)19;18-10-3-4-14-13(8-10)21-17-12-2-1-6-20-16(12)11-5-7-19-9-15(11)22(14)17;12-10-6-13-5-3-9(10)11-8(7-15)2-1-4-14-11;7-6-5(4-9)2-1-3-8-6;7-4-1-2-5(8)6(9)3-4;7-5-3-8-2-1-4(5)6(9)10/h5-13H,1-4H3;1-9H,(H,22,23);1-9H;1-7H;1-4H;1-3H,8-9H2;1-3,9-10H.
What are the key properties of 2-bromopyridine-3-carbaldehyde;4-chlorobenzene-1,2-diamine;6-chloro-2-[2-(3-chloro-4-pyridinyl)-3-pyridinyl]-1H-benzimidazole;(3-chloro-4-pyridinyl)boronic acid;2-(3-chloro-4-pyridinyl)pyridine-3-carbaldehyde;18-chloro-6,11,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene;18-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,11,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene?
2-bromopyridine-3-carbaldehyde;4-chlorobenzene-1,2-diamine;6-chloro-2-[2-(3-chloro-4-pyridinyl)-3-pyridinyl]-1H-benzimidazole;(3-chloro-4-pyridinyl)boronic acid;2-(3-chloro-4-pyridinyl)pyridine-3-carbaldehyde;18-chloro-6,11,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene;18-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,11,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene has a molecular weight of 1746.80 g/mol, XLogP of 18.30, 7 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromopyridine-3-carbaldehyde;4-chlorobenzene-1,2-diamine;6-chloro-2-[2-(3-chloro-4-pyridinyl)-3-pyridinyl]-1H-benzimidazole;(3-chloro-4-pyridinyl)boronic acid;2-(3-chloro-4-pyridinyl)pyridine-3-carbaldehyde;18-chloro-6,11,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene;18-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,11,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene is sourced from PubChem (CID 158902190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).