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

C48H40BBrN4O2 — CID 159142379

IUPAC1-bromoisoquinoline;2-quinolin-2-yl-9H-carbazole;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole
SMILESBrc1nccc2ccccc12.CC1(C)OB(c2ccc3c(c2)[nH]c2ccccc23)OC1(C)C.c1ccc2nc(-c3ccc4c(c3)[nH]c3ccccc34)ccc2c1
InChIInChI=1S/C21H14N2.C18H20BNO2.C9H6BrN/c1-3-7-18-14(5-1)10-12-19(22-18)15-9-11-17-16-6-2-4-8-20(16)23-21(17)13-15;1-17(2)18(3,4)22-19(21-17)12-9-10-14-13-7-5-6-8-15(13)20-16(14)11-12;10-9-8-4-2-1-3-7(8)5-6-11-9/h1-13,23H;5-11,20H,1-4H3;1-6H
InChIKeyKIGCXBVUIFYKCL-UHFFFAOYSA-N
MW795.59 g/mol
LogP12.15
Rot. Bonds2

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

1-bromoisoquinoline;2-quinolin-2-yl-9H-carbazole;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole (PubChem CID 159142379) has the molecular formula C48H40BBrN4O2 and a molecular weight of 795.59 g/mol. Its IUPAC name is 1-bromoisoquinoline;2-quinolin-2-yl-9H-carbazole;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole.

Molecular Properties

Compound Name1-bromoisoquinoline;2-quinolin-2-yl-9H-carbazole;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole
PubChem CID159142379
Molecular FormulaC48H40BBrN4O2
Molecular Weight795.59 g/mol
Exact Mass794.24
IUPAC Name1-bromoisoquinoline;2-quinolin-2-yl-9H-carbazole;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole
SMILESBrc1nccc2ccccc12.CC1(C)OB(c2ccc3c(c2)[nH]c2ccccc23)OC1(C)C.c1ccc2nc(-c3ccc4c(c3)[nH]c3ccccc34)ccc2c1
InChIInChI=1S/C21H14N2.C18H20BNO2.C9H6BrN/c1-3-7-18-14(5-1)10-12-19(22-18)15-9-11-17-16-6-2-4-8-20(16)23-21(17)13-15;1-17(2)18(3,4)22-19(21-17)12-9-10-14-13-7-5-6-8-15(13)20-16(14)11-12;10-9-8-4-2-1-3-7(8)5-6-11-9/h1-13,23H;5-11,20H,1-4H3;1-6H
InChIKeyKIGCXBVUIFYKCL-UHFFFAOYSA-N
XLogP12.15
TPSA75.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.59
LogP ≤ 512.15
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

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Frequently Asked Questions

What is the IUPAC name of 1-bromoisoquinoline;2-quinolin-2-yl-9H-carbazole;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole?
The IUPAC name of 1-bromoisoquinoline;2-quinolin-2-yl-9H-carbazole;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole (CID 159142379) is 1-bromoisoquinoline;2-quinolin-2-yl-9H-carbazole;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole.
What is the SMILES notation for 1-bromoisoquinoline;2-quinolin-2-yl-9H-carbazole;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole?
The canonical SMILES for 1-bromoisoquinoline;2-quinolin-2-yl-9H-carbazole;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole is Brc1nccc2ccccc12.CC1(C)OB(c2ccc3c(c2)[nH]c2ccccc23)OC1(C)C.c1ccc2nc(-c3ccc4c(c3)[nH]c3ccccc34)ccc2c1.
What is the InChIKey of 1-bromoisoquinoline;2-quinolin-2-yl-9H-carbazole;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole?
The InChIKey is KIGCXBVUIFYKCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N2.C18H20BNO2.C9H6BrN/c1-3-7-18-14(5-1)10-12-19(22-18)15-9-11-17-16-6-2-4-8-20(16)23-21(17)13-15;1-17(2)18(3,4)22-19(21-17)12-9-10-14-13-7-5-6-8-15(13)20-16(14)11-12;10-9-8-4-2-1-3-7(8)5-6-11-9/h1-13,23H;5-11,20H,1-4H3;1-6H.
What are the key properties of 1-bromoisoquinoline;2-quinolin-2-yl-9H-carbazole;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole?
1-bromoisoquinoline;2-quinolin-2-yl-9H-carbazole;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole has a molecular weight of 795.59 g/mol, XLogP of 12.15, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromoisoquinoline;2-quinolin-2-yl-9H-carbazole;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole is sourced from PubChem (CID 159142379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).