bis(4-bromo-2-cyclopropylaniline);6-bromo-8-cyclopropylquinoline;6-bromo-5-phenyl-1,2,4-triazin-3-amine;bis(6-(8-cyclopropylquinolin-6-yl)-5-phenyl-1,2,4-triazin-3-amine);8-cyclopropyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline

C99H93BBr4N18O2 — CID 158260742

IUPACbis(4-bromo-2-cyclopropylaniline);6-bromo-8-cyclopropylquinoline;6-bromo-5-phenyl-1,2,4-triazin-3-amine;bis(6-(8-cyclopropylquinolin-6-yl)-5-phenyl-1,2,4-triazin-3-amine);8-cyclopropyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
SMILESBrc1cc(C2CC2)c2ncccc2c1.CC1(C)OB(c2cc(C3CC3)c3ncccc3c2)OC1(C)C.Nc1ccc(Br)cc1C1CC1.Nc1ccc(Br)cc1C1CC1.Nc1nnc(-c2cc(C3CC3)c3ncccc3c2)c(-c2ccccc2)n1.Nc1nnc(-c2cc(C3CC3)c3ncccc3c2)c(-c2ccccc2)n1.Nc1nnc(Br)c(-c2ccccc2)n1
InChIInChI=1S/2C21H17N5.C18H22BNO2.C12H10BrN.C9H7BrN4.2C9H10BrN/c2*22-21-24-19(14-5-2-1-3-6-14)20(25-26-21)16-11-15-7-4-10-23-18(15)17(12-16)13-8-9-13;1-17(2)18(3,4)22-19(21-17)14-10-13-6-5-9-20-16(13)15(11-14)12-7-8-12;13-10-6-9-2-1-5-14-12(9)11(7-10)8-3-4-8;10-8-7(12-9(11)14-13-8)6-4-2-1-3-5-6;2*10-7-3-4-9(11)8(5-7)6-1-2-6/h2*1-7,10-13H,8-9H2,(H2,22,24,26);5-6,9-12H,7-8H2,1-4H3;1-2,5-8H,3-4H2;1-5H,(H2,11,12,14);2*3-6H,1-2,11H2
InChIKeyGHVOQDZFOQZODO-UHFFFAOYSA-N
MW1897.38 g/mol
LogP23.41
Rot. Bonds12

About bis(4-bromo-2-cyclopropylaniline);6-bromo-8-cyclopropylquinoline;6-bromo-5-phenyl-1,2,4-triazin-3-amine;bis(6-(8-cyclopropylquinolin-6-yl)-5-phenyl-1,2,4-triazin-3-amine);8-cyclopropyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline

bis(4-bromo-2-cyclopropylaniline);6-bromo-8-cyclopropylquinoline;6-bromo-5-phenyl-1,2,4-triazin-3-amine;bis(6-(8-cyclopropylquinolin-6-yl)-5-phenyl-1,2,4-triazin-3-amine);8-cyclopropyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline (PubChem CID 158260742) has the molecular formula C99H93BBr4N18O2 and a molecular weight of 1897.38 g/mol. Its IUPAC name is bis(4-bromo-2-cyclopropylaniline);6-bromo-8-cyclopropylquinoline;6-bromo-5-phenyl-1,2,4-triazin-3-amine;bis(6-(8-cyclopropylquinolin-6-yl)-5-phenyl-1,2,4-triazin-3-amine);8-cyclopropyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline.

Molecular Properties

Compound Namebis(4-bromo-2-cyclopropylaniline);6-bromo-8-cyclopropylquinoline;6-bromo-5-phenyl-1,2,4-triazin-3-amine;bis(6-(8-cyclopropylquinolin-6-yl)-5-phenyl-1,2,4-triazin-3-amine);8-cyclopropyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
PubChem CID158260742
Molecular FormulaC99H93BBr4N18O2
Molecular Weight1897.38 g/mol
Exact Mass1892.46
IUPAC Namebis(4-bromo-2-cyclopropylaniline);6-bromo-8-cyclopropylquinoline;6-bromo-5-phenyl-1,2,4-triazin-3-amine;bis(6-(8-cyclopropylquinolin-6-yl)-5-phenyl-1,2,4-triazin-3-amine);8-cyclopropyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
SMILESBrc1cc(C2CC2)c2ncccc2c1.CC1(C)OB(c2cc(C3CC3)c3ncccc3c2)OC1(C)C.Nc1ccc(Br)cc1C1CC1.Nc1ccc(Br)cc1C1CC1.Nc1nnc(-c2cc(C3CC3)c3ncccc3c2)c(-c2ccccc2)n1.Nc1nnc(-c2cc(C3CC3)c3ncccc3c2)c(-c2ccccc2)n1.Nc1nnc(Br)c(-c2ccccc2)n1
InChIInChI=1S/2C21H17N5.C18H22BNO2.C12H10BrN.C9H7BrN4.2C9H10BrN/c2*22-21-24-19(14-5-2-1-3-6-14)20(25-26-21)16-11-15-7-4-10-23-18(15)17(12-16)13-8-9-13;1-17(2)18(3,4)22-19(21-17)14-10-13-6-5-9-20-16(13)15(11-14)12-7-8-12;13-10-6-9-2-1-5-14-12(9)11(7-10)8-3-4-8;10-8-7(12-9(11)14-13-8)6-4-2-1-3-5-6;2*10-7-3-4-9(11)8(5-7)6-1-2-6/h2*1-7,10-13H,8-9H2,(H2,22,24,26);5-6,9-12H,7-8H2,1-4H3;1-2,5-8H,3-4H2;1-5H,(H2,11,12,14);2*3-6H,1-2,11H2
InChIKeyGHVOQDZFOQZODO-UHFFFAOYSA-N
XLogP23.41
TPSA316.13 Ų
H-Bond Donors5
H-Bond Acceptors20
Rotatable Bonds12
Heavy Atoms124
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001897.38
LogP ≤ 523.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze bis(4-bromo-2-cyclopropylaniline);6-bromo-8-cyclopropylquinoline;6-bromo-5-phenyl-1,2,4-triazin-3-amine;bis(6-(8-cyclopropylquinolin-6-yl)-5-phenyl-1,2,4-triazin-3-amine);8-cyclopropyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline with MolForge

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Related Compounds

6-Bromo-5-phenyl-1,2,4-triazin-3-amine;4-bromo-2-(trifluoromethyl)aniline;6-bromo-8-(trifluoromethyl)quinoline;bis(5-phenyl-6-[8-(trifluoromethyl)quinolin-6-yl]-1,2,4-triazin-3-amine);6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-(trifluoromethyl)quinoline
CID 160572430
6-Bromo-5-(2-fluorophenyl)-1,2,4-triazin-3-amine;bis(6-(8-fluoro-4-methylquinolin-6-yl)-5-(2-fluorophenyl)-1,2,4-triazin-3-amine);8-fluoro-4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
CID 157170075
6-Bromo-5-(4-fluorophenyl)-1,2,4-triazin-3-amine;bis(6-(4-chloroquinolin-6-yl)-5-(4-fluorophenyl)-1,2,4-triazin-3-amine);4-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
CID 157267754
6-Bromo-5-(3-fluorophenyl)-1,2,4-triazin-3-amine;bis(5-(3-fluorophenyl)-6-(8-fluoroquinolin-6-yl)-1,2,4-triazin-3-amine);8-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
CID 157457575
6-Bromo-5-phenyl-1,2,4-triazin-3-amine;6-bromoquinazoline;bis(5-phenyl-6-quinazolin-6-yl-1,2,4-triazin-3-amine);6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazoline
CID 157855485
6-Bromo-5-(3-fluorophenyl)-1,2,4-triazin-3-amine;bis(5-(3-fluorophenyl)-6-(8-fluoroquinolin-6-yl)-1,2,4-triazin-3-amine);8-fluoro-6-(4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolan-2-yl)quinoline
CID 158193389
6-Bromo-5-phenyl-1,2,4-triazin-3-amine;4-bromo-2-propan-2-ylaniline;6-bromo-8-propan-2-ylquinoline;bis(5-phenyl-6-(8-propan-2-ylquinolin-6-yl)-1,2,4-triazin-3-amine);8-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
CID 158237315
6-Bromo-8-methylquinoline;6-bromo-5-phenyl-1,2,4-triazin-3-amine;bis(6-(8-methylquinolin-6-yl)-5-phenyl-1,2,4-triazin-3-amine);8-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
CID 158544427
6-Bromo-8-fluoroquinoline;6-bromo-5-phenyl-1,2,4-triazin-3-amine;bis(6-(8-fluoroquinolin-6-yl)-5-phenyl-1,2,4-triazin-3-amine);8-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
CID 158803141
6-Bromo-5-(4-fluorophenyl)-1,2,4-triazin-3-amine;bis(5-(4-fluorophenyl)-6-(8-methylquinolin-6-yl)-1,2,4-triazin-3-amine);8-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
CID 158871568
6-Bromo-4-chloroquinoline;6-bromo-4-cyclopropylquinoline;6-bromo-4-iodoquinoline;bis(6-(4-cyclopropylquinolin-6-yl)-5-(4-fluorophenyl)-1,2,4-triazin-3-amine)
CID 159120269
1-(2-Amino-5-bromophenyl)ethanone;6-bromo-4-methylquinazoline;6-bromo-5-phenyl-1,2,4-triazin-3-amine;bis(6-(4-methylquinazolin-6-yl)-5-phenyl-1,2,4-triazin-3-amine);4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazoline
CID 159156590

Frequently Asked Questions

What is the IUPAC name of bis(4-bromo-2-cyclopropylaniline);6-bromo-8-cyclopropylquinoline;6-bromo-5-phenyl-1,2,4-triazin-3-amine;bis(6-(8-cyclopropylquinolin-6-yl)-5-phenyl-1,2,4-triazin-3-amine);8-cyclopropyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?
The IUPAC name of bis(4-bromo-2-cyclopropylaniline);6-bromo-8-cyclopropylquinoline;6-bromo-5-phenyl-1,2,4-triazin-3-amine;bis(6-(8-cyclopropylquinolin-6-yl)-5-phenyl-1,2,4-triazin-3-amine);8-cyclopropyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline (CID 158260742) is bis(4-bromo-2-cyclopropylaniline);6-bromo-8-cyclopropylquinoline;6-bromo-5-phenyl-1,2,4-triazin-3-amine;bis(6-(8-cyclopropylquinolin-6-yl)-5-phenyl-1,2,4-triazin-3-amine);8-cyclopropyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline.
What is the SMILES notation for bis(4-bromo-2-cyclopropylaniline);6-bromo-8-cyclopropylquinoline;6-bromo-5-phenyl-1,2,4-triazin-3-amine;bis(6-(8-cyclopropylquinolin-6-yl)-5-phenyl-1,2,4-triazin-3-amine);8-cyclopropyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?
The canonical SMILES for bis(4-bromo-2-cyclopropylaniline);6-bromo-8-cyclopropylquinoline;6-bromo-5-phenyl-1,2,4-triazin-3-amine;bis(6-(8-cyclopropylquinolin-6-yl)-5-phenyl-1,2,4-triazin-3-amine);8-cyclopropyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline is Brc1cc(C2CC2)c2ncccc2c1.CC1(C)OB(c2cc(C3CC3)c3ncccc3c2)OC1(C)C.Nc1ccc(Br)cc1C1CC1.Nc1ccc(Br)cc1C1CC1.Nc1nnc(-c2cc(C3CC3)c3ncccc3c2)c(-c2ccccc2)n1.Nc1nnc(-c2cc(C3CC3)c3ncccc3c2)c(-c2ccccc2)n1.Nc1nnc(Br)c(-c2ccccc2)n1.
What is the InChIKey of bis(4-bromo-2-cyclopropylaniline);6-bromo-8-cyclopropylquinoline;6-bromo-5-phenyl-1,2,4-triazin-3-amine;bis(6-(8-cyclopropylquinolin-6-yl)-5-phenyl-1,2,4-triazin-3-amine);8-cyclopropyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?
The InChIKey is GHVOQDZFOQZODO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H17N5.C18H22BNO2.C12H10BrN.C9H7BrN4.2C9H10BrN/c2*22-21-24-19(14-5-2-1-3-6-14)20(25-26-21)16-11-15-7-4-10-23-18(15)17(12-16)13-8-9-13;1-17(2)18(3,4)22-19(21-17)14-10-13-6-5-9-20-16(13)15(11-14)12-7-8-12;13-10-6-9-2-1-5-14-12(9)11(7-10)8-3-4-8;10-8-7(12-9(11)14-13-8)6-4-2-1-3-5-6;2*10-7-3-4-9(11)8(5-7)6-1-2-6/h2*1-7,10-13H,8-9H2,(H2,22,24,26);5-6,9-12H,7-8H2,1-4H3;1-2,5-8H,3-4H2;1-5H,(H2,11,12,14);2*3-6H,1-2,11H2.
What are the key properties of bis(4-bromo-2-cyclopropylaniline);6-bromo-8-cyclopropylquinoline;6-bromo-5-phenyl-1,2,4-triazin-3-amine;bis(6-(8-cyclopropylquinolin-6-yl)-5-phenyl-1,2,4-triazin-3-amine);8-cyclopropyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?
bis(4-bromo-2-cyclopropylaniline);6-bromo-8-cyclopropylquinoline;6-bromo-5-phenyl-1,2,4-triazin-3-amine;bis(6-(8-cyclopropylquinolin-6-yl)-5-phenyl-1,2,4-triazin-3-amine);8-cyclopropyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline has a molecular weight of 1897.38 g/mol, XLogP of 23.41, 12 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-bromo-2-cyclopropylaniline);6-bromo-8-cyclopropylquinoline;6-bromo-5-phenyl-1,2,4-triazin-3-amine;bis(6-(8-cyclopropylquinolin-6-yl)-5-phenyl-1,2,4-triazin-3-amine);8-cyclopropyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline is sourced from PubChem (CID 158260742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).