2-bromopyridine;2-pyridin-2-yl-9H-carbazole;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole

C40H36BBrN4O2 — CID 157415054

IUPAC2-bromopyridine;2-pyridin-2-yl-9H-carbazole;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole
SMILESBrc1ccccn1.CC1(C)OB(c2ccc3c(c2)[nH]c2ccccc23)OC1(C)C.c1ccc(-c2ccc3c(c2)[nH]c2ccccc23)nc1
InChIInChI=1S/C18H20BNO2.C17H12N2.C5H4BrN/c1-17(2)18(3,4)22-19(21-17)12-9-10-14-13-7-5-6-8-15(13)20-16(14)11-12;1-2-7-16-13(5-1)14-9-8-12(11-17(14)19-16)15-6-3-4-10-18-15;6-5-3-1-2-4-7-5/h5-11,20H,1-4H3;1-11,19H;1-4H
InChIKeyBOSZZDRUSZIRFS-UHFFFAOYSA-N
MW695.47 g/mol
LogP9.85
Rot. Bonds2

About 2-bromopyridine;2-pyridin-2-yl-9H-carbazole;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole

2-bromopyridine;2-pyridin-2-yl-9H-carbazole;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole (PubChem CID 157415054) has the molecular formula C40H36BBrN4O2 and a molecular weight of 695.47 g/mol. Its IUPAC name is 2-bromopyridine;2-pyridin-2-yl-9H-carbazole;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole.

Molecular Properties

Compound Name2-bromopyridine;2-pyridin-2-yl-9H-carbazole;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole
PubChem CID157415054
Molecular FormulaC40H36BBrN4O2
Molecular Weight695.47 g/mol
Exact Mass694.21
IUPAC Name2-bromopyridine;2-pyridin-2-yl-9H-carbazole;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole
SMILESBrc1ccccn1.CC1(C)OB(c2ccc3c(c2)[nH]c2ccccc23)OC1(C)C.c1ccc(-c2ccc3c(c2)[nH]c2ccccc23)nc1
InChIInChI=1S/C18H20BNO2.C17H12N2.C5H4BrN/c1-17(2)18(3,4)22-19(21-17)12-9-10-14-13-7-5-6-8-15(13)20-16(14)11-12;1-2-7-16-13(5-1)14-9-8-12(11-17(14)19-16)15-6-3-4-10-18-15;6-5-3-1-2-4-7-5/h5-11,20H,1-4H3;1-11,19H;1-4H
InChIKeyBOSZZDRUSZIRFS-UHFFFAOYSA-N
XLogP9.85
TPSA75.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.47
LogP ≤ 59.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-7-(pyridin-3-ylmethyl)-9H-carbazole;2-fluoro-7-(pyridin-4-ylmethyl)-9H-carbazole
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CID 90183049
5,11-Diphenyl-2-(4-pyridin-4-ylphenyl)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolo[3,2-b]carbazole
CID 123305055
2-[6-[3-(7-bromo-1H-indol-3-yl)quinolin-7-yl]-1H-indol-3-yl]-4-methylquinoline
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4-(3-Bromophenyl)pyridine;ethane;7-phenyl-5,9-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-dihydrobenzo[c]carbazole
CID 144195951
1-phenyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-10H-pyrrolo[2,3-a]carbazole
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3-(7-bromo-1H-indol-3-yl)quinoline;2-(1H-indol-3-yl)-4-methylquinoline
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2-(2-Methyl-4-pyridin-2-ylphenyl)-3-[3-[2-(2-methyl-4-pyridin-2-ylphenyl)-9-phenylcarbazol-3-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9-phenylcarbazole
CID 147691123
3-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-pyrrolo[3,2-b]carbazole
CID 148766840
6-bromo-1H-indole;6-bromo-1-propylindole;1-propyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
CID 157060759
5-Bromo-2,1,3-benzothiadiazole;5-(2-phenyl-4-pyridinyl)-2,1,3-benzothiadiazole;2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 157076612

Frequently Asked Questions

What is the IUPAC name of 2-bromopyridine;2-pyridin-2-yl-9H-carbazole;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole?
The IUPAC name of 2-bromopyridine;2-pyridin-2-yl-9H-carbazole;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole (CID 157415054) is 2-bromopyridine;2-pyridin-2-yl-9H-carbazole;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole.
What is the SMILES notation for 2-bromopyridine;2-pyridin-2-yl-9H-carbazole;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole?
The canonical SMILES for 2-bromopyridine;2-pyridin-2-yl-9H-carbazole;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole is Brc1ccccn1.CC1(C)OB(c2ccc3c(c2)[nH]c2ccccc23)OC1(C)C.c1ccc(-c2ccc3c(c2)[nH]c2ccccc23)nc1.
What is the InChIKey of 2-bromopyridine;2-pyridin-2-yl-9H-carbazole;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole?
The InChIKey is BOSZZDRUSZIRFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BNO2.C17H12N2.C5H4BrN/c1-17(2)18(3,4)22-19(21-17)12-9-10-14-13-7-5-6-8-15(13)20-16(14)11-12;1-2-7-16-13(5-1)14-9-8-12(11-17(14)19-16)15-6-3-4-10-18-15;6-5-3-1-2-4-7-5/h5-11,20H,1-4H3;1-11,19H;1-4H.
What are the key properties of 2-bromopyridine;2-pyridin-2-yl-9H-carbazole;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole?
2-bromopyridine;2-pyridin-2-yl-9H-carbazole;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole has a molecular weight of 695.47 g/mol, XLogP of 9.85, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromopyridine;2-pyridin-2-yl-9H-carbazole;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole is sourced from PubChem (CID 157415054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).