11-chloro-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2-[(11-chloro-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)methoxy]ethyl-trimethylsilane;(2,6-dichloro-3-pyridinyl)boronic acid;3-(2,6-dichloro-3-pyridinyl)pyridin-4-amine;3-iodopyridin-4-amine

C46H42BCl6IN12O3Si — CID 157195509

IUPAC11-chloro-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2-[(11-chloro-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)methoxy]ethyl-trimethylsilane;(2,6-dichloro-3-pyridinyl)boronic acid;3-(2,6-dichloro-3-pyridinyl)pyridin-4-amine;3-iodopyridin-4-amine
SMILESC[Si](C)(C)CCOCn1c2ccncc2c2ccc(Cl)nc21.Clc1ccc2c(n1)[nH]c1ccncc12.Nc1ccncc1-c1ccc(Cl)nc1Cl.Nc1ccncc1I.OB(O)c1ccc(Cl)nc1Cl
InChIInChI=1S/C16H20ClN3OSi.C10H7Cl2N3.C10H6ClN3.C5H4BCl2NO2.C5H5IN2/c1-22(2,3)9-8-21-11-20-14-6-7-18-10-13(14)12-4-5-15(17)19-16(12)20;11-9-2-1-6(10(12)15-9)7-5-14-4-3-8(7)13;11-9-2-1-6-7-5-12-4-3-8(7)13-10(6)14-9;7-4-2-1-3(6(10)11)5(8)9-4;6-4-3-8-2-1-5(4)7/h4-7,10H,8-9,11H2,1-3H3;1-5H,(H2,13,14);1-5H,(H,13,14);1-2,10-11H;1-3H,(H2,7,8)
InChIKeyAQEXKBWSHQBWMC-UHFFFAOYSA-N
MW1189.44 g/mol
LogP11.68
Rot. Bonds7

About 11-chloro-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2-[(11-chloro-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)methoxy]ethyl-trimethylsilane;(2,6-dichloro-3-pyridinyl)boronic acid;3-(2,6-dichloro-3-pyridinyl)pyridin-4-amine;3-iodopyridin-4-amine

11-chloro-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2-[(11-chloro-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)methoxy]ethyl-trimethylsilane;(2,6-dichloro-3-pyridinyl)boronic acid;3-(2,6-dichloro-3-pyridinyl)pyridin-4-amine;3-iodopyridin-4-amine (PubChem CID 157195509) has the molecular formula C46H42BCl6IN12O3Si and a molecular weight of 1189.44 g/mol. Its IUPAC name is 11-chloro-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2-[(11-chloro-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)methoxy]ethyl-trimethylsilane;(2,6-dichloro-3-pyridinyl)boronic acid;3-(2,6-dichloro-3-pyridinyl)pyridin-4-amine;3-iodopyridin-4-amine.

Molecular Properties

Compound Name11-chloro-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2-[(11-chloro-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)methoxy]ethyl-trimethylsilane;(2,6-dichloro-3-pyridinyl)boronic acid;3-(2,6-dichloro-3-pyridinyl)pyridin-4-amine;3-iodopyridin-4-amine
PubChem CID157195509
Molecular FormulaC46H42BCl6IN12O3Si
Molecular Weight1189.44 g/mol
Exact Mass1186.05
IUPAC Name11-chloro-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2-[(11-chloro-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)methoxy]ethyl-trimethylsilane;(2,6-dichloro-3-pyridinyl)boronic acid;3-(2,6-dichloro-3-pyridinyl)pyridin-4-amine;3-iodopyridin-4-amine
SMILESC[Si](C)(C)CCOCn1c2ccncc2c2ccc(Cl)nc21.Clc1ccc2c(n1)[nH]c1ccncc12.Nc1ccncc1-c1ccc(Cl)nc1Cl.Nc1ccncc1I.OB(O)c1ccc(Cl)nc1Cl
InChIInChI=1S/C16H20ClN3OSi.C10H7Cl2N3.C10H6ClN3.C5H4BCl2NO2.C5H5IN2/c1-22(2,3)9-8-21-11-20-14-6-7-18-10-13(14)12-4-5-15(17)19-16(12)20;11-9-2-1-6(10(12)15-9)7-5-14-4-3-8(7)13;11-9-2-1-6-7-5-12-4-3-8(7)13-10(6)14-9;7-4-2-1-3(6(10)11)5(8)9-4;6-4-3-8-2-1-5(4)7/h4-7,10H,8-9,11H2,1-3H3;1-5H,(H2,13,14);1-5H,(H,13,14);1-2,10-11H;1-3H,(H2,7,8)
InChIKeyAQEXKBWSHQBWMC-UHFFFAOYSA-N
XLogP11.68
TPSA225.57 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001189.44
LogP ≤ 511.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 11-chloro-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2-[(11-chloro-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)methoxy]ethyl-trimethylsilane;(2,6-dichloro-3-pyridinyl)boronic acid;3-(2,6-dichloro-3-pyridinyl)pyridin-4-amine;3-iodopyridin-4-amine with MolForge

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Related Compounds

6-chloro-N-methyl-3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine;2-[(4,6-dichloro-3-iodopyrrolo[2,3-b]pyridin-1-yl)methoxy]ethyl-trimethylsilane;2-[[4,6-dichloro-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane
CID 163425151
tert-butyl (3S)-3-[[4-(6-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;[3-[2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]boronic acid
CID 163546986
(4-aminophenyl)boronic acid;4-chloro-6-iodo-7H-pyrrolo[2,3-d]pyrimidine;4-(6-iodo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)morpholine;morpholine;4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)aniline
CID 157088354
2-Chloro-5-(2-chloro-3-pyridinyl)pyridin-4-amine;2-chloro-5-iodopyridin-4-amine;(2-chloro-3-pyridinyl)boronic acid;5-chloro-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
CID 157211332
carbonyl dichloride;1-[3-[(2-chloropyrimidin-4-yl)amino]propyl]-3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)urea;4-(2-chloropyrimidin-4-yl)butan-1-amine;4-(4-chloropyrimidin-2-yl)butan-1-amine;methane;1H-pyrrolo[2,3-b]pyridin-4-ylmethanamine
CID 157220717
2-[(11-chloro-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)methoxy]ethyl-trimethylsilane;11-(5-methyl-1H-pyrazol-3-yl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;trimethyl-[2-[[11-(5-methyl-1H-pyrazol-3-yl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methoxy]ethyl]silane
CID 157370938
2-[(11-Chloro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)methoxy]ethyl-trimethylsilane;11-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;trimethyl-[2-[[11-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methoxy]ethyl]silane
CID 157506927
5-Chloro-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2-[(5-chloro-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)methoxy]ethyl-trimethylsilane;(2,6-dichloro-3-pyridinyl)boronic acid;3-(2,6-dichloro-3-pyridinyl)pyridin-2-amine;3-iodopyridin-2-amine
CID 157642117
CID 157987132
CID 157987132
4-Chloropyrimidin-2-amine;[4-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-2-yl]boronic acid;4-[4-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-2-yl]pyrimidin-2-amine
CID 158153362
5-(3-chloro-4-pyridinyl)-4-N-(oxan-4-yl)pyrimidine-2,4-diamine;[4-(6-chloro-3-pyridinyl)piperazin-1-yl]-methylborinic acid;methyl-[4-[6-[[8-(oxan-4-yl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]-3-pyridinyl]piperazin-1-yl]borinic acid;8-(oxan-4-yl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
CID 158350313
11-Chloro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2-[(11-chloro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)methoxy]ethyl-trimethylsilane;(2,6-dichloro-3-pyridinyl)boronic acid;4-(2,6-dichloro-3-pyridinyl)pyridin-3-amine;4-iodopyridin-3-amine
CID 158476733

Frequently Asked Questions

What is the IUPAC name of 11-chloro-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2-[(11-chloro-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)methoxy]ethyl-trimethylsilane;(2,6-dichloro-3-pyridinyl)boronic acid;3-(2,6-dichloro-3-pyridinyl)pyridin-4-amine;3-iodopyridin-4-amine?
The IUPAC name of 11-chloro-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2-[(11-chloro-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)methoxy]ethyl-trimethylsilane;(2,6-dichloro-3-pyridinyl)boronic acid;3-(2,6-dichloro-3-pyridinyl)pyridin-4-amine;3-iodopyridin-4-amine (CID 157195509) is 11-chloro-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2-[(11-chloro-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)methoxy]ethyl-trimethylsilane;(2,6-dichloro-3-pyridinyl)boronic acid;3-(2,6-dichloro-3-pyridinyl)pyridin-4-amine;3-iodopyridin-4-amine.
What is the SMILES notation for 11-chloro-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2-[(11-chloro-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)methoxy]ethyl-trimethylsilane;(2,6-dichloro-3-pyridinyl)boronic acid;3-(2,6-dichloro-3-pyridinyl)pyridin-4-amine;3-iodopyridin-4-amine?
The canonical SMILES for 11-chloro-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2-[(11-chloro-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)methoxy]ethyl-trimethylsilane;(2,6-dichloro-3-pyridinyl)boronic acid;3-(2,6-dichloro-3-pyridinyl)pyridin-4-amine;3-iodopyridin-4-amine is C[Si](C)(C)CCOCn1c2ccncc2c2ccc(Cl)nc21.Clc1ccc2c(n1)[nH]c1ccncc12.Nc1ccncc1-c1ccc(Cl)nc1Cl.Nc1ccncc1I.OB(O)c1ccc(Cl)nc1Cl.
What is the InChIKey of 11-chloro-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2-[(11-chloro-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)methoxy]ethyl-trimethylsilane;(2,6-dichloro-3-pyridinyl)boronic acid;3-(2,6-dichloro-3-pyridinyl)pyridin-4-amine;3-iodopyridin-4-amine?
The InChIKey is AQEXKBWSHQBWMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3OSi.C10H7Cl2N3.C10H6ClN3.C5H4BCl2NO2.C5H5IN2/c1-22(2,3)9-8-21-11-20-14-6-7-18-10-13(14)12-4-5-15(17)19-16(12)20;11-9-2-1-6(10(12)15-9)7-5-14-4-3-8(7)13;11-9-2-1-6-7-5-12-4-3-8(7)13-10(6)14-9;7-4-2-1-3(6(10)11)5(8)9-4;6-4-3-8-2-1-5(4)7/h4-7,10H,8-9,11H2,1-3H3;1-5H,(H2,13,14);1-5H,(H,13,14);1-2,10-11H;1-3H,(H2,7,8).
What are the key properties of 11-chloro-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2-[(11-chloro-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)methoxy]ethyl-trimethylsilane;(2,6-dichloro-3-pyridinyl)boronic acid;3-(2,6-dichloro-3-pyridinyl)pyridin-4-amine;3-iodopyridin-4-amine?
11-chloro-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2-[(11-chloro-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)methoxy]ethyl-trimethylsilane;(2,6-dichloro-3-pyridinyl)boronic acid;3-(2,6-dichloro-3-pyridinyl)pyridin-4-amine;3-iodopyridin-4-amine has a molecular weight of 1189.44 g/mol, XLogP of 11.68, 7 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 11-chloro-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2-[(11-chloro-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)methoxy]ethyl-trimethylsilane;(2,6-dichloro-3-pyridinyl)boronic acid;3-(2,6-dichloro-3-pyridinyl)pyridin-4-amine;3-iodopyridin-4-amine is sourced from PubChem (CID 157195509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).