1-(1-bromonaphthalen-2-yl)ethanone;2-(1-bromonaphthalen-2-yl)imidazo[1,2-a]pyridine;chloromethane;(2-chlorophenyl)boronic acid;bis(2-[1-(2-chlorophenyl)naphthalen-2-yl]imidazo[1,2-a]pyridine);3,9-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene;ethane;methylboronic acid;pyridin-2-amine

C126H129B2Br2Cl5N10O5 — CID 158437580

About 1-(1-bromonaphthalen-2-yl)ethanone;2-(1-bromonaphthalen-2-yl)imidazo[1,2-a]pyridine;chloromethane;(2-chlorophenyl)boronic acid;bis(2-[1-(2-chlorophenyl)naphthalen-2-yl]imidazo[1,2-a]pyridine);3,9-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene;ethane;methylboronic acid;pyridin-2-amine

1-(1-bromonaphthalen-2-yl)ethanone;2-(1-bromonaphthalen-2-yl)imidazo[1,2-a]pyridine;chloromethane;(2-chlorophenyl)boronic acid;bis(2-[1-(2-chlorophenyl)naphthalen-2-yl]imidazo[1,2-a]pyridine);3,9-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene;ethane;methylboronic acid;pyridin-2-amine (PubChem CID 158437580) has the molecular formula C126H129B2Br2Cl5N10O5 and a molecular weight of 2222.18 g/mol. Its IUPAC name is 1-(1-bromonaphthalen-2-yl)ethanone;2-(1-bromonaphthalen-2-yl)imidazo[1,2-a]pyridine;chloromethane;(2-chlorophenyl)boronic acid;bis(2-[1-(2-chlorophenyl)naphthalen-2-yl]imidazo[1,2-a]pyridine);3,9-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene;ethane;methylboronic acid;pyridin-2-amine.

Molecular Properties

• Compound Name: 1-(1-bromonaphthalen-2-yl)ethanone;2-(1-bromonaphthalen-2-yl)imidazo[1,2-a]pyridine;chloromethane;(2-chlorophenyl)boronic acid;bis(2-[1-(2-chlorophenyl)naphthalen-2-yl]imidazo[1,2-a]pyridine);3,9-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene;ethane;methylboronic acid;pyridin-2-amine
• PubChem CID: 158437580
• Molecular Formula: C126H129B2Br2Cl5N10O5
• Molecular Weight: 2222.18 g/mol
• Exact Mass: 2216.71
• IUPAC Name: 1-(1-bromonaphthalen-2-yl)ethanone;2-(1-bromonaphthalen-2-yl)imidazo[1,2-a]pyridine;chloromethane;(2-chlorophenyl)boronic acid;bis(2-[1-(2-chlorophenyl)naphthalen-2-yl]imidazo[1,2-a]pyridine);3,9-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene;ethane;methylboronic acid;pyridin-2-amine
• SMILES: Brc1c(-c2cn3ccccc3n2)ccc2ccccc12.CB(O)O.CC.CC.CC.CC.CC.CC.CC.CC(=O)c1ccc2ccccc2c1Br.CCl.CCl.Clc1ccccc1-c1c(-c2cn3ccccc3n2)ccc2ccccc12.Clc1ccccc1-c1c(-c2cn3ccccc3n2)ccc2ccccc12.Nc1ccccn1.OB(O)c1ccccc1Cl.c1ccc2c(c1)ccc1c3nc4ccccn4c3c3ccccc3c21
• InChI: InChI=1S/2C23H15ClN2.C23H14N2.C17H11BrN2.C12H9BrO.C6H6BClO2.C5H6N2.7C2H6.CH5BO2.2CH3Cl/c2*24-20-10-4-3-9-18(20)23-17-8-2-1-7-16(17)12-13-19(23)21-15-26-14-6-5-11-22(26)25-21;1-2-8-16-15(7-1)12-13-19-21(16)17-9-3-4-10-18(17)23-22(19)24-20-11-5-6-14-25(20)23;18-17-13-6-2-1-5-12(13)8-9-14(17)15-11-20-10-4-3-7-16(20)19-15;1-8(14)10-7-6-9-4-2-3-5-11(9)12(10)13;8-6-4-2-1-3-5(6)7(9)10;6-5-3-1-2-4-7-5;7*1-2;1-2(3)4;2*1-2/h2*1-15H;1-14H;1-11H;2-7H,1H3;1-4,9-10H;1-4H,(H2,6,7);7*1-2H3;3-4H,1H3;2*1H3
• InChIKey: HCKQEGBFFMLDIM-UHFFFAOYSA-N
• XLogP: 36.28
• TPSA: 206.10 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 7
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2222.18
LogP ≤ 5	36.28
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(1-bromonaphthalen-2-yl)ethanone;2-(1-bromonaphthalen-2-yl)imidazo[1,2-a]pyridine;chloromethane;(2-chlorophenyl)boronic acid;bis(2-[1-(2-chlorophenyl)naphthalen-2-yl]imidazo[1,2-a]pyridine);3,9-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene;ethane;methylboronic acid;pyridin-2-amine?

The IUPAC name of 1-(1-bromonaphthalen-2-yl)ethanone;2-(1-bromonaphthalen-2-yl)imidazo[1,2-a]pyridine;chloromethane;(2-chlorophenyl)boronic acid;bis(2-[1-(2-chlorophenyl)naphthalen-2-yl]imidazo[1,2-a]pyridine);3,9-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene;ethane;methylboronic acid;pyridin-2-amine (CID 158437580) is 1-(1-bromonaphthalen-2-yl)ethanone;2-(1-bromonaphthalen-2-yl)imidazo[1,2-a]pyridine;chloromethane;(2-chlorophenyl)boronic acid;bis(2-[1-(2-chlorophenyl)naphthalen-2-yl]imidazo[1,2-a]pyridine);3,9-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene;ethane;methylboronic acid;pyridin-2-amine.

What is the SMILES notation for 1-(1-bromonaphthalen-2-yl)ethanone;2-(1-bromonaphthalen-2-yl)imidazo[1,2-a]pyridine;chloromethane;(2-chlorophenyl)boronic acid;bis(2-[1-(2-chlorophenyl)naphthalen-2-yl]imidazo[1,2-a]pyridine);3,9-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene;ethane;methylboronic acid;pyridin-2-amine?

The canonical SMILES for 1-(1-bromonaphthalen-2-yl)ethanone;2-(1-bromonaphthalen-2-yl)imidazo[1,2-a]pyridine;chloromethane;(2-chlorophenyl)boronic acid;bis(2-[1-(2-chlorophenyl)naphthalen-2-yl]imidazo[1,2-a]pyridine);3,9-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene;ethane;methylboronic acid;pyridin-2-amine is Brc1c(-c2cn3ccccc3n2)ccc2ccccc12.CB(O)O.CC.CC.CC.CC.CC.CC.CC.CC(=O)c1ccc2ccccc2c1Br.CCl.CCl.Clc1ccccc1-c1c(-c2cn3ccccc3n2)ccc2ccccc12.Clc1ccccc1-c1c(-c2cn3ccccc3n2)ccc2ccccc12.Nc1ccccn1.OB(O)c1ccccc1Cl.c1ccc2c(c1)ccc1c3nc4ccccn4c3c3ccccc3c21.

What is the InChIKey of 1-(1-bromonaphthalen-2-yl)ethanone;2-(1-bromonaphthalen-2-yl)imidazo[1,2-a]pyridine;chloromethane;(2-chlorophenyl)boronic acid;bis(2-[1-(2-chlorophenyl)naphthalen-2-yl]imidazo[1,2-a]pyridine);3,9-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene;ethane;methylboronic acid;pyridin-2-amine?

The InChIKey is HCKQEGBFFMLDIM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H15ClN2.C23H14N2.C17H11BrN2.C12H9BrO.C6H6BClO2.C5H6N2.7C2H6.CH5BO2.2CH3Cl/c2*24-20-10-4-3-9-18(20)23-17-8-2-1-7-16(17)12-13-19(23)21-15-26-14-6-5-11-22(26)25-21;1-2-8-16-15(7-1)12-13-19-21(16)17-9-3-4-10-18(17)23-22(19)24-20-11-5-6-14-25(20)23;18-17-13-6-2-1-5-12(13)8-9-14(17)15-11-20-10-4-3-7-16(20)19-15;1-8(14)10-7-6-9-4-2-3-5-11(9)12(10)13;8-6-4-2-1-3-5(6)7(9)10;6-5-3-1-2-4-7-5;7*1-2;1-2(3)4;2*1-2/h2*1-15H;1-14H;1-11H;2-7H,1H3;1-4,9-10H;1-4H,(H2,6,7);7*1-2H3;3-4H,1H3;2*1H3.

What are the key properties of 1-(1-bromonaphthalen-2-yl)ethanone;2-(1-bromonaphthalen-2-yl)imidazo[1,2-a]pyridine;chloromethane;(2-chlorophenyl)boronic acid;bis(2-[1-(2-chlorophenyl)naphthalen-2-yl]imidazo[1,2-a]pyridine);3,9-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene;ethane;methylboronic acid;pyridin-2-amine?

1-(1-bromonaphthalen-2-yl)ethanone;2-(1-bromonaphthalen-2-yl)imidazo[1,2-a]pyridine;chloromethane;(2-chlorophenyl)boronic acid;bis(2-[1-(2-chlorophenyl)naphthalen-2-yl]imidazo[1,2-a]pyridine);3,9-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene;ethane;methylboronic acid;pyridin-2-amine has a molecular weight of 2222.18 g/mol, XLogP of 36.28, 7 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-bromonaphthalen-2-yl)ethanone;2-(1-bromonaphthalen-2-yl)imidazo[1,2-a]pyridine;chloromethane;(2-chlorophenyl)boronic acid;bis(2-[1-(2-chlorophenyl)naphthalen-2-yl]imidazo[1,2-a]pyridine);3,9-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene;ethane;methylboronic acid;pyridin-2-amine is sourced from PubChem (CID 158437580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).