3-bromo-5-(2-tert-butyl-4-pyridinyl)pyridine;4-bromo-3-methylbenzenesulfonyl chloride;1-bromo-2-methyl-4-(2-methylpropylsulfonyl)benzene;2-tert-butyl-4-[5-[2-methyl-4-(2-methylpropylsulfonyl)phenyl]-3-pyridinyl]pyridine;2-tert-butyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]pyridine;propan-2-amine

C80H102BBr3ClN7O8S3 — CID 158847827

About 3-bromo-5-(2-tert-butyl-4-pyridinyl)pyridine;4-bromo-3-methylbenzenesulfonyl chloride;1-bromo-2-methyl-4-(2-methylpropylsulfonyl)benzene;2-tert-butyl-4-[5-[2-methyl-4-(2-methylpropylsulfonyl)phenyl]-3-pyridinyl]pyridine;2-tert-butyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]pyridine;propan-2-amine

3-bromo-5-(2-tert-butyl-4-pyridinyl)pyridine;4-bromo-3-methylbenzenesulfonyl chloride;1-bromo-2-methyl-4-(2-methylpropylsulfonyl)benzene;2-tert-butyl-4-[5-[2-methyl-4-(2-methylpropylsulfonyl)phenyl]-3-pyridinyl]pyridine;2-tert-butyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]pyridine;propan-2-amine (PubChem CID 158847827) has the molecular formula C80H102BBr3ClN7O8S3 and a molecular weight of 1671.91 g/mol. Its IUPAC name is 3-bromo-5-(2-tert-butyl-4-pyridinyl)pyridine;4-bromo-3-methylbenzenesulfonyl chloride;1-bromo-2-methyl-4-(2-methylpropylsulfonyl)benzene;2-tert-butyl-4-[5-[2-methyl-4-(2-methylpropylsulfonyl)phenyl]-3-pyridinyl]pyridine;2-tert-butyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]pyridine;propan-2-amine.

Molecular Properties

• Compound Name: 3-bromo-5-(2-tert-butyl-4-pyridinyl)pyridine;4-bromo-3-methylbenzenesulfonyl chloride;1-bromo-2-methyl-4-(2-methylpropylsulfonyl)benzene;2-tert-butyl-4-[5-[2-methyl-4-(2-methylpropylsulfonyl)phenyl]-3-pyridinyl]pyridine;2-tert-butyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]pyridine;propan-2-amine
• PubChem CID: 158847827
• Molecular Formula: C80H102BBr3ClN7O8S3
• Molecular Weight: 1671.91 g/mol
• Exact Mass: 1667.43
• IUPAC Name: 3-bromo-5-(2-tert-butyl-4-pyridinyl)pyridine;4-bromo-3-methylbenzenesulfonyl chloride;1-bromo-2-methyl-4-(2-methylpropylsulfonyl)benzene;2-tert-butyl-4-[5-[2-methyl-4-(2-methylpropylsulfonyl)phenyl]-3-pyridinyl]pyridine;2-tert-butyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]pyridine;propan-2-amine
• SMILES: CC(C)(C)c1cc(-c2cncc(B3OC(C)(C)C(C)(C)O3)c2)ccn1.CC(C)(C)c1cc(-c2cncc(Br)c2)ccn1.CC(C)N.Cc1cc(S(=O)(=O)CC(C)C)ccc1-c1cncc(-c2ccnc(C(C)(C)C)c2)c1.Cc1cc(S(=O)(=O)CC(C)C)ccc1Br.Cc1cc(S(=O)(=O)Cl)ccc1Br
• InChI: InChI=1S/C25H30N2O2S.C20H27BN2O2.C14H15BrN2.C11H15BrO2S.C7H6BrClO2S.C3H9N/c1-17(2)16-30(28,29)22-7-8-23(18(3)11-22)21-12-20(14-26-15-21)19-9-10-27-24(13-19)25(4,5)6;1-18(2,3)17-11-14(8-9-23-17)15-10-16(13-22-12-15)21-24-19(4,5)20(6,7)25-21;1-14(2,3)13-7-10(4-5-17-13)11-6-12(15)9-16-8-11;1-8(2)7-15(13,14)10-4-5-11(12)9(3)6-10;1-5-4-6(12(9,10)11)2-3-7(5)8;1-3(2)4/h7-15,17H,16H2,1-6H3;8-13H,1-7H3;4-9H,1-3H3;4-6,8H,7H2,1-3H3;2-4H,1H3;3H,4H2,1-2H3
• InChIKey: IZBFVNXPDMSAHS-UHFFFAOYSA-N
• XLogP: 20.02
• TPSA: 224.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1671.91
LogP ≤ 5	20.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(2-tert-butyl-4-pyridinyl)pyridine;4-bromo-3-methylbenzenesulfonyl chloride;1-bromo-2-methyl-4-(2-methylpropylsulfonyl)benzene;2-tert-butyl-4-[5-[2-methyl-4-(2-methylpropylsulfonyl)phenyl]-3-pyridinyl]pyridine;2-tert-butyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]pyridine;propan-2-amine?

The IUPAC name of 3-bromo-5-(2-tert-butyl-4-pyridinyl)pyridine;4-bromo-3-methylbenzenesulfonyl chloride;1-bromo-2-methyl-4-(2-methylpropylsulfonyl)benzene;2-tert-butyl-4-[5-[2-methyl-4-(2-methylpropylsulfonyl)phenyl]-3-pyridinyl]pyridine;2-tert-butyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]pyridine;propan-2-amine (CID 158847827) is 3-bromo-5-(2-tert-butyl-4-pyridinyl)pyridine;4-bromo-3-methylbenzenesulfonyl chloride;1-bromo-2-methyl-4-(2-methylpropylsulfonyl)benzene;2-tert-butyl-4-[5-[2-methyl-4-(2-methylpropylsulfonyl)phenyl]-3-pyridinyl]pyridine;2-tert-butyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]pyridine;propan-2-amine.

What is the SMILES notation for 3-bromo-5-(2-tert-butyl-4-pyridinyl)pyridine;4-bromo-3-methylbenzenesulfonyl chloride;1-bromo-2-methyl-4-(2-methylpropylsulfonyl)benzene;2-tert-butyl-4-[5-[2-methyl-4-(2-methylpropylsulfonyl)phenyl]-3-pyridinyl]pyridine;2-tert-butyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]pyridine;propan-2-amine?

The canonical SMILES for 3-bromo-5-(2-tert-butyl-4-pyridinyl)pyridine;4-bromo-3-methylbenzenesulfonyl chloride;1-bromo-2-methyl-4-(2-methylpropylsulfonyl)benzene;2-tert-butyl-4-[5-[2-methyl-4-(2-methylpropylsulfonyl)phenyl]-3-pyridinyl]pyridine;2-tert-butyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]pyridine;propan-2-amine is CC(C)(C)c1cc(-c2cncc(B3OC(C)(C)C(C)(C)O3)c2)ccn1.CC(C)(C)c1cc(-c2cncc(Br)c2)ccn1.CC(C)N.Cc1cc(S(=O)(=O)CC(C)C)ccc1-c1cncc(-c2ccnc(C(C)(C)C)c2)c1.Cc1cc(S(=O)(=O)CC(C)C)ccc1Br.Cc1cc(S(=O)(=O)Cl)ccc1Br.

What is the InChIKey of 3-bromo-5-(2-tert-butyl-4-pyridinyl)pyridine;4-bromo-3-methylbenzenesulfonyl chloride;1-bromo-2-methyl-4-(2-methylpropylsulfonyl)benzene;2-tert-butyl-4-[5-[2-methyl-4-(2-methylpropylsulfonyl)phenyl]-3-pyridinyl]pyridine;2-tert-butyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]pyridine;propan-2-amine?

The InChIKey is IZBFVNXPDMSAHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O2S.C20H27BN2O2.C14H15BrN2.C11H15BrO2S.C7H6BrClO2S.C3H9N/c1-17(2)16-30(28,29)22-7-8-23(18(3)11-22)21-12-20(14-26-15-21)19-9-10-27-24(13-19)25(4,5)6;1-18(2,3)17-11-14(8-9-23-17)15-10-16(13-22-12-15)21-24-19(4,5)20(6,7)25-21;1-14(2,3)13-7-10(4-5-17-13)11-6-12(15)9-16-8-11;1-8(2)7-15(13,14)10-4-5-11(12)9(3)6-10;1-5-4-6(12(9,10)11)2-3-7(5)8;1-3(2)4/h7-15,17H,16H2,1-6H3;8-13H,1-7H3;4-9H,1-3H3;4-6,8H,7H2,1-3H3;2-4H,1H3;3H,4H2,1-2H3.

What are the key properties of 3-bromo-5-(2-tert-butyl-4-pyridinyl)pyridine;4-bromo-3-methylbenzenesulfonyl chloride;1-bromo-2-methyl-4-(2-methylpropylsulfonyl)benzene;2-tert-butyl-4-[5-[2-methyl-4-(2-methylpropylsulfonyl)phenyl]-3-pyridinyl]pyridine;2-tert-butyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]pyridine;propan-2-amine?

3-bromo-5-(2-tert-butyl-4-pyridinyl)pyridine;4-bromo-3-methylbenzenesulfonyl chloride;1-bromo-2-methyl-4-(2-methylpropylsulfonyl)benzene;2-tert-butyl-4-[5-[2-methyl-4-(2-methylpropylsulfonyl)phenyl]-3-pyridinyl]pyridine;2-tert-butyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]pyridine;propan-2-amine has a molecular weight of 1671.91 g/mol, XLogP of 20.02, 12 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-5-(2-tert-butyl-4-pyridinyl)pyridine;4-bromo-3-methylbenzenesulfonyl chloride;1-bromo-2-methyl-4-(2-methylpropylsulfonyl)benzene;2-tert-butyl-4-[5-[2-methyl-4-(2-methylpropylsulfonyl)phenyl]-3-pyridinyl]pyridine;2-tert-butyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]pyridine;propan-2-amine is sourced from PubChem (CID 158847827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).