5-bromopyridine-2-carbaldehyde;tert-butyl N-[[4-(6-formyl-3-pyridinyl)phenyl]methyl]carbamate;N-[[5-(4-ethylphenyl)-2-pyridinyl]methyl]-N,N',N'-tris(pyridin-2-ylmethyl)ethane-1,2-diamine;[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid;N,N',N'-tris(pyridin-2-ylmethyl)ethane-1,2-diamine

C90H101BBrN15O8 — CID 161340549

IUPAC5-bromopyridine-2-carbaldehyde;tert-butyl N-[[4-(6-formyl-3-pyridinyl)phenyl]methyl]carbamate;N-[[5-(4-ethylphenyl)-2-pyridinyl]methyl]-N,N',N'-tris(pyridin-2-ylmethyl)ethane-1,2-diamine;[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid;N,N',N'-tris(pyridin-2-ylmethyl)ethane-1,2-diamine
SMILESCC(C)(C)OC(=O)NCc1ccc(-c2ccc(C=O)nc2)cc1.CC(C)(C)OC(=O)NCc1ccc(B(O)O)cc1.CCc1ccc(-c2ccc(CN(CCN(Cc3ccccn3)Cc3ccccn3)Cc3ccccn3)nc2)cc1.O=Cc1ccc(Br)cn1.c1ccc(CNCCN(Cc2ccccn2)Cc2ccccn2)nc1
InChIInChI=1S/C34H36N6.C20H23N5.C18H20N2O3.C12H18BNO4.C6H4BrNO/c1-2-28-12-14-29(15-13-28)30-16-17-34(38-23-30)27-40(26-33-11-5-8-20-37-33)22-21-39(24-31-9-3-6-18-35-31)25-32-10-4-7-19-36-32;1-4-10-22-18(7-1)15-21-13-14-25(16-19-8-2-5-11-23-19)17-20-9-3-6-12-24-20;1-18(2,3)23-17(22)20-10-13-4-6-14(7-5-13)15-8-9-16(12-21)19-11-15;1-12(2,3)18-11(15)14-8-9-4-6-10(7-5-9)13(16)17;7-5-1-2-6(4-9)8-3-5/h3-20,23H,2,21-22,24-27H2,1H3;1-12,21H,13-17H2;4-9,11-12H,10H2,1-3H3,(H,20,22);4-7,16-17H,8H2,1-3H3,(H,14,15);1-4H
InChIKeyVMPKNECUVQGLKU-UHFFFAOYSA-N
MW1611.61 g/mol
LogP14.50
Rot. Bonds30

About 5-bromopyridine-2-carbaldehyde;tert-butyl N-[[4-(6-formyl-3-pyridinyl)phenyl]methyl]carbamate;N-[[5-(4-ethylphenyl)-2-pyridinyl]methyl]-N,N',N'-tris(pyridin-2-ylmethyl)ethane-1,2-diamine;[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid;N,N',N'-tris(pyridin-2-ylmethyl)ethane-1,2-diamine

5-bromopyridine-2-carbaldehyde;tert-butyl N-[[4-(6-formyl-3-pyridinyl)phenyl]methyl]carbamate;N-[[5-(4-ethylphenyl)-2-pyridinyl]methyl]-N,N',N'-tris(pyridin-2-ylmethyl)ethane-1,2-diamine;[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid;N,N',N'-tris(pyridin-2-ylmethyl)ethane-1,2-diamine (PubChem CID 161340549) has the molecular formula C90H101BBrN15O8 and a molecular weight of 1611.61 g/mol. Its IUPAC name is 5-bromopyridine-2-carbaldehyde;tert-butyl N-[[4-(6-formyl-3-pyridinyl)phenyl]methyl]carbamate;N-[[5-(4-ethylphenyl)-2-pyridinyl]methyl]-N,N',N'-tris(pyridin-2-ylmethyl)ethane-1,2-diamine;[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid;N,N',N'-tris(pyridin-2-ylmethyl)ethane-1,2-diamine.

Molecular Properties

Compound Name5-bromopyridine-2-carbaldehyde;tert-butyl N-[[4-(6-formyl-3-pyridinyl)phenyl]methyl]carbamate;N-[[5-(4-ethylphenyl)-2-pyridinyl]methyl]-N,N',N'-tris(pyridin-2-ylmethyl)ethane-1,2-diamine;[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid;N,N',N'-tris(pyridin-2-ylmethyl)ethane-1,2-diamine
PubChem CID161340549
Molecular FormulaC90H101BBrN15O8
Molecular Weight1611.61 g/mol
Exact Mass1609.72
IUPAC Name5-bromopyridine-2-carbaldehyde;tert-butyl N-[[4-(6-formyl-3-pyridinyl)phenyl]methyl]carbamate;N-[[5-(4-ethylphenyl)-2-pyridinyl]methyl]-N,N',N'-tris(pyridin-2-ylmethyl)ethane-1,2-diamine;[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid;N,N',N'-tris(pyridin-2-ylmethyl)ethane-1,2-diamine
SMILESCC(C)(C)OC(=O)NCc1ccc(-c2ccc(C=O)nc2)cc1.CC(C)(C)OC(=O)NCc1ccc(B(O)O)cc1.CCc1ccc(-c2ccc(CN(CCN(Cc3ccccn3)Cc3ccccn3)Cc3ccccn3)nc2)cc1.O=Cc1ccc(Br)cn1.c1ccc(CNCCN(Cc2ccccn2)Cc2ccccn2)nc1
InChIInChI=1S/C34H36N6.C20H23N5.C18H20N2O3.C12H18BNO4.C6H4BrNO/c1-2-28-12-14-29(15-13-28)30-16-17-34(38-23-30)27-40(26-33-11-5-8-20-37-33)22-21-39(24-31-9-3-6-18-35-31)25-32-10-4-7-19-36-32;1-4-10-22-18(7-1)15-21-13-14-25(16-19-8-2-5-11-23-19)17-20-9-3-6-12-24-20;1-18(2,3)23-17(22)20-10-13-4-6-14(7-5-13)15-8-9-16(12-21)19-11-15;1-12(2,3)18-11(15)14-8-9-4-6-10(7-5-9)13(16)17;7-5-1-2-6(4-9)8-3-5/h3-20,23H,2,21-22,24-27H2,1H3;1-12,21H,13-17H2;4-9,11-12H,10H2,1-3H3,(H,20,22);4-7,16-17H,8H2,1-3H3,(H,14,15);1-4H
InChIKeyVMPKNECUVQGLKU-UHFFFAOYSA-N
XLogP14.50
TPSA289.02 Ų
H-Bond Donors5
H-Bond Acceptors21
Rotatable Bonds30
Heavy Atoms115
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001611.61
LogP ≤ 514.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze 5-bromopyridine-2-carbaldehyde;tert-butyl N-[[4-(6-formyl-3-pyridinyl)phenyl]methyl]carbamate;N-[[5-(4-ethylphenyl)-2-pyridinyl]methyl]-N,N',N'-tris(pyridin-2-ylmethyl)ethane-1,2-diamine;[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid;N,N',N'-tris(pyridin-2-ylmethyl)ethane-1,2-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-bromopyridine-2-carbaldehyde;tert-butyl N-[[4-(6-formyl-3-pyridinyl)phenyl]methyl]carbamate;N-[[5-(4-ethylphenyl)-2-pyridinyl]methyl]-N,N',N'-tris(pyridin-2-ylmethyl)ethane-1,2-diamine;[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid;N,N',N'-tris(pyridin-2-ylmethyl)ethane-1,2-diamine?
The IUPAC name of 5-bromopyridine-2-carbaldehyde;tert-butyl N-[[4-(6-formyl-3-pyridinyl)phenyl]methyl]carbamate;N-[[5-(4-ethylphenyl)-2-pyridinyl]methyl]-N,N',N'-tris(pyridin-2-ylmethyl)ethane-1,2-diamine;[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid;N,N',N'-tris(pyridin-2-ylmethyl)ethane-1,2-diamine (CID 161340549) is 5-bromopyridine-2-carbaldehyde;tert-butyl N-[[4-(6-formyl-3-pyridinyl)phenyl]methyl]carbamate;N-[[5-(4-ethylphenyl)-2-pyridinyl]methyl]-N,N',N'-tris(pyridin-2-ylmethyl)ethane-1,2-diamine;[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid;N,N',N'-tris(pyridin-2-ylmethyl)ethane-1,2-diamine.
What is the SMILES notation for 5-bromopyridine-2-carbaldehyde;tert-butyl N-[[4-(6-formyl-3-pyridinyl)phenyl]methyl]carbamate;N-[[5-(4-ethylphenyl)-2-pyridinyl]methyl]-N,N',N'-tris(pyridin-2-ylmethyl)ethane-1,2-diamine;[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid;N,N',N'-tris(pyridin-2-ylmethyl)ethane-1,2-diamine?
The canonical SMILES for 5-bromopyridine-2-carbaldehyde;tert-butyl N-[[4-(6-formyl-3-pyridinyl)phenyl]methyl]carbamate;N-[[5-(4-ethylphenyl)-2-pyridinyl]methyl]-N,N',N'-tris(pyridin-2-ylmethyl)ethane-1,2-diamine;[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid;N,N',N'-tris(pyridin-2-ylmethyl)ethane-1,2-diamine is CC(C)(C)OC(=O)NCc1ccc(-c2ccc(C=O)nc2)cc1.CC(C)(C)OC(=O)NCc1ccc(B(O)O)cc1.CCc1ccc(-c2ccc(CN(CCN(Cc3ccccn3)Cc3ccccn3)Cc3ccccn3)nc2)cc1.O=Cc1ccc(Br)cn1.c1ccc(CNCCN(Cc2ccccn2)Cc2ccccn2)nc1.
What is the InChIKey of 5-bromopyridine-2-carbaldehyde;tert-butyl N-[[4-(6-formyl-3-pyridinyl)phenyl]methyl]carbamate;N-[[5-(4-ethylphenyl)-2-pyridinyl]methyl]-N,N',N'-tris(pyridin-2-ylmethyl)ethane-1,2-diamine;[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid;N,N',N'-tris(pyridin-2-ylmethyl)ethane-1,2-diamine?
The InChIKey is VMPKNECUVQGLKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N6.C20H23N5.C18H20N2O3.C12H18BNO4.C6H4BrNO/c1-2-28-12-14-29(15-13-28)30-16-17-34(38-23-30)27-40(26-33-11-5-8-20-37-33)22-21-39(24-31-9-3-6-18-35-31)25-32-10-4-7-19-36-32;1-4-10-22-18(7-1)15-21-13-14-25(16-19-8-2-5-11-23-19)17-20-9-3-6-12-24-20;1-18(2,3)23-17(22)20-10-13-4-6-14(7-5-13)15-8-9-16(12-21)19-11-15;1-12(2,3)18-11(15)14-8-9-4-6-10(7-5-9)13(16)17;7-5-1-2-6(4-9)8-3-5/h3-20,23H,2,21-22,24-27H2,1H3;1-12,21H,13-17H2;4-9,11-12H,10H2,1-3H3,(H,20,22);4-7,16-17H,8H2,1-3H3,(H,14,15);1-4H.
What are the key properties of 5-bromopyridine-2-carbaldehyde;tert-butyl N-[[4-(6-formyl-3-pyridinyl)phenyl]methyl]carbamate;N-[[5-(4-ethylphenyl)-2-pyridinyl]methyl]-N,N',N'-tris(pyridin-2-ylmethyl)ethane-1,2-diamine;[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid;N,N',N'-tris(pyridin-2-ylmethyl)ethane-1,2-diamine?
5-bromopyridine-2-carbaldehyde;tert-butyl N-[[4-(6-formyl-3-pyridinyl)phenyl]methyl]carbamate;N-[[5-(4-ethylphenyl)-2-pyridinyl]methyl]-N,N',N'-tris(pyridin-2-ylmethyl)ethane-1,2-diamine;[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid;N,N',N'-tris(pyridin-2-ylmethyl)ethane-1,2-diamine has a molecular weight of 1611.61 g/mol, XLogP of 14.50, 30 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromopyridine-2-carbaldehyde;tert-butyl N-[[4-(6-formyl-3-pyridinyl)phenyl]methyl]carbamate;N-[[5-(4-ethylphenyl)-2-pyridinyl]methyl]-N,N',N'-tris(pyridin-2-ylmethyl)ethane-1,2-diamine;[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid;N,N',N'-tris(pyridin-2-ylmethyl)ethane-1,2-diamine is sourced from PubChem (CID 161340549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).