methane;methyl 5-bromo-2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate;bis(methyl 2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-naphthalen-2-ylpyridine-3-carboxylate);4,4,5,5-tetramethyl-2-naphthalen-2-yl-1,3,2-dioxaborolane

C97H91BBrCl6N9O8S3 — CID 167539391

IUPACmethane;methyl 5-bromo-2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate;bis(methyl 2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-naphthalen-2-ylpyridine-3-carboxylate);4,4,5,5-tetramethyl-2-naphthalen-2-yl-1,3,2-dioxaborolane
SMILESC.CC1(C)OB(c2ccc3ccccc3c2)OC1(C)C.COC(=O)c1cc(-c2ccc3ccccc3c2)cnc1Nc1nc(-c2ccc(Cl)c(Cl)c2)c(CC(C)C)s1.COC(=O)c1cc(-c2ccc3ccccc3c2)cnc1Nc1nc(-c2ccc(Cl)c(Cl)c2)c(CC(C)C)s1.COC(=O)c1cc(Br)cnc1Nc1nc(-c2ccc(Cl)c(Cl)c2)c(CC(C)C)s1
InChIInChI=1S/2C30H25Cl2N3O2S.C20H18BrCl2N3O2S.C16H19BO2.CH4/c2*1-17(2)12-26-27(21-10-11-24(31)25(32)15-21)34-30(38-26)35-28-23(29(36)37-3)14-22(16-33-28)20-9-8-18-6-4-5-7-19(18)13-20;1-10(2)6-16-17(11-4-5-14(22)15(23)7-11)25-20(29-16)26-18-13(19(27)28-3)8-12(21)9-24-18;1-15(2)16(3,4)19-17(18-15)14-10-9-12-7-5-6-8-13(12)11-14;/h2*4-11,13-17H,12H2,1-3H3,(H,33,34,35);4-5,7-10H,6H2,1-3H3,(H,24,25,26);5-11H,1-4H3;1H4
InChIKeyAYXVLJRICOGDPW-UHFFFAOYSA-N
MW1910.48 g/mol
LogP28.90
Rot. Bonds21

About methane;methyl 5-bromo-2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate;bis(methyl 2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-naphthalen-2-ylpyridine-3-carboxylate);4,4,5,5-tetramethyl-2-naphthalen-2-yl-1,3,2-dioxaborolane

methane;methyl 5-bromo-2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate;bis(methyl 2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-naphthalen-2-ylpyridine-3-carboxylate);4,4,5,5-tetramethyl-2-naphthalen-2-yl-1,3,2-dioxaborolane (PubChem CID 167539391) has the molecular formula C97H91BBrCl6N9O8S3 and a molecular weight of 1910.48 g/mol. Its IUPAC name is methane;methyl 5-bromo-2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate;bis(methyl 2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-naphthalen-2-ylpyridine-3-carboxylate);4,4,5,5-tetramethyl-2-naphthalen-2-yl-1,3,2-dioxaborolane.

Molecular Properties

Compound Namemethane;methyl 5-bromo-2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate;bis(methyl 2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-naphthalen-2-ylpyridine-3-carboxylate);4,4,5,5-tetramethyl-2-naphthalen-2-yl-1,3,2-dioxaborolane
PubChem CID167539391
Molecular FormulaC97H91BBrCl6N9O8S3
Molecular Weight1910.48 g/mol
Exact Mass1905.36
IUPAC Namemethane;methyl 5-bromo-2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate;bis(methyl 2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-naphthalen-2-ylpyridine-3-carboxylate);4,4,5,5-tetramethyl-2-naphthalen-2-yl-1,3,2-dioxaborolane
SMILESC.CC1(C)OB(c2ccc3ccccc3c2)OC1(C)C.COC(=O)c1cc(-c2ccc3ccccc3c2)cnc1Nc1nc(-c2ccc(Cl)c(Cl)c2)c(CC(C)C)s1.COC(=O)c1cc(-c2ccc3ccccc3c2)cnc1Nc1nc(-c2ccc(Cl)c(Cl)c2)c(CC(C)C)s1.COC(=O)c1cc(Br)cnc1Nc1nc(-c2ccc(Cl)c(Cl)c2)c(CC(C)C)s1
InChIInChI=1S/2C30H25Cl2N3O2S.C20H18BrCl2N3O2S.C16H19BO2.CH4/c2*1-17(2)12-26-27(21-10-11-24(31)25(32)15-21)34-30(38-26)35-28-23(29(36)37-3)14-22(16-33-28)20-9-8-18-6-4-5-7-19(18)13-20;1-10(2)6-16-17(11-4-5-14(22)15(23)7-11)25-20(29-16)26-18-13(19(27)28-3)8-12(21)9-24-18;1-15(2)16(3,4)19-17(18-15)14-10-9-12-7-5-6-8-13(12)11-14;/h2*4-11,13-17H,12H2,1-3H3,(H,33,34,35);4-5,7-10H,6H2,1-3H3,(H,24,25,26);5-11H,1-4H3;1H4
InChIKeyAYXVLJRICOGDPW-UHFFFAOYSA-N
XLogP28.90
TPSA210.79 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds21
Heavy Atoms125
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001910.48
LogP ≤ 528.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze methane;methyl 5-bromo-2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate;bis(methyl 2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-naphthalen-2-ylpyridine-3-carboxylate);4,4,5,5-tetramethyl-2-naphthalen-2-yl-1,3,2-dioxaborolane with MolForge

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Frequently Asked Questions

What is the IUPAC name of methane;methyl 5-bromo-2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate;bis(methyl 2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-naphthalen-2-ylpyridine-3-carboxylate);4,4,5,5-tetramethyl-2-naphthalen-2-yl-1,3,2-dioxaborolane?
The IUPAC name of methane;methyl 5-bromo-2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate;bis(methyl 2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-naphthalen-2-ylpyridine-3-carboxylate);4,4,5,5-tetramethyl-2-naphthalen-2-yl-1,3,2-dioxaborolane (CID 167539391) is methane;methyl 5-bromo-2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate;bis(methyl 2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-naphthalen-2-ylpyridine-3-carboxylate);4,4,5,5-tetramethyl-2-naphthalen-2-yl-1,3,2-dioxaborolane.
What is the SMILES notation for methane;methyl 5-bromo-2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate;bis(methyl 2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-naphthalen-2-ylpyridine-3-carboxylate);4,4,5,5-tetramethyl-2-naphthalen-2-yl-1,3,2-dioxaborolane?
The canonical SMILES for methane;methyl 5-bromo-2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate;bis(methyl 2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-naphthalen-2-ylpyridine-3-carboxylate);4,4,5,5-tetramethyl-2-naphthalen-2-yl-1,3,2-dioxaborolane is C.CC1(C)OB(c2ccc3ccccc3c2)OC1(C)C.COC(=O)c1cc(-c2ccc3ccccc3c2)cnc1Nc1nc(-c2ccc(Cl)c(Cl)c2)c(CC(C)C)s1.COC(=O)c1cc(-c2ccc3ccccc3c2)cnc1Nc1nc(-c2ccc(Cl)c(Cl)c2)c(CC(C)C)s1.COC(=O)c1cc(Br)cnc1Nc1nc(-c2ccc(Cl)c(Cl)c2)c(CC(C)C)s1.
What is the InChIKey of methane;methyl 5-bromo-2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate;bis(methyl 2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-naphthalen-2-ylpyridine-3-carboxylate);4,4,5,5-tetramethyl-2-naphthalen-2-yl-1,3,2-dioxaborolane?
The InChIKey is AYXVLJRICOGDPW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C30H25Cl2N3O2S.C20H18BrCl2N3O2S.C16H19BO2.CH4/c2*1-17(2)12-26-27(21-10-11-24(31)25(32)15-21)34-30(38-26)35-28-23(29(36)37-3)14-22(16-33-28)20-9-8-18-6-4-5-7-19(18)13-20;1-10(2)6-16-17(11-4-5-14(22)15(23)7-11)25-20(29-16)26-18-13(19(27)28-3)8-12(21)9-24-18;1-15(2)16(3,4)19-17(18-15)14-10-9-12-7-5-6-8-13(12)11-14;/h2*4-11,13-17H,12H2,1-3H3,(H,33,34,35);4-5,7-10H,6H2,1-3H3,(H,24,25,26);5-11H,1-4H3;1H4.
What are the key properties of methane;methyl 5-bromo-2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate;bis(methyl 2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-naphthalen-2-ylpyridine-3-carboxylate);4,4,5,5-tetramethyl-2-naphthalen-2-yl-1,3,2-dioxaborolane?
methane;methyl 5-bromo-2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate;bis(methyl 2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-naphthalen-2-ylpyridine-3-carboxylate);4,4,5,5-tetramethyl-2-naphthalen-2-yl-1,3,2-dioxaborolane has a molecular weight of 1910.48 g/mol, XLogP of 28.90, 21 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for methane;methyl 5-bromo-2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate;bis(methyl 2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-naphthalen-2-ylpyridine-3-carboxylate);4,4,5,5-tetramethyl-2-naphthalen-2-yl-1,3,2-dioxaborolane is sourced from PubChem (CID 167539391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).