3-bromobenzaldehyde;4-(3-bromophenyl)-2,6-diphenylpyridine;9-[3-(2,6-diphenyl-4-pyridinyl)phenyl]carbazole;1-phenylethanone

C73H53Br2N3O2 — CID 158021360

IUPAC3-bromobenzaldehyde;4-(3-bromophenyl)-2,6-diphenylpyridine;9-[3-(2,6-diphenyl-4-pyridinyl)phenyl]carbazole;1-phenylethanone
SMILESBrc1cccc(-c2cc(-c3ccccc3)nc(-c3ccccc3)c2)c1.CC(=O)c1ccccc1.O=Cc1cccc(Br)c1.c1ccc(-c2cc(-c3cccc(-n4c5ccccc5c5ccccc54)c3)cc(-c3ccccc3)n2)cc1
InChIInChI=1S/C35H24N2.C23H16BrN.C8H8O.C7H5BrO/c1-3-12-25(13-4-1)32-23-28(24-33(36-32)26-14-5-2-6-15-26)27-16-11-17-29(22-27)37-34-20-9-7-18-30(34)31-19-8-10-21-35(31)37;24-21-13-7-12-19(14-21)20-15-22(17-8-3-1-4-9-17)25-23(16-20)18-10-5-2-6-11-18;1-7(9)8-5-3-2-4-6-8;8-7-3-1-2-6(4-7)5-9/h1-24H;1-16H;2-6H,1H3;1-5H
InChIKeyFGCHAIBKTDHUDL-UHFFFAOYSA-N
MW1164.05 g/mol
LogP20.18
Rot. Bonds9

About 3-bromobenzaldehyde;4-(3-bromophenyl)-2,6-diphenylpyridine;9-[3-(2,6-diphenyl-4-pyridinyl)phenyl]carbazole;1-phenylethanone

3-bromobenzaldehyde;4-(3-bromophenyl)-2,6-diphenylpyridine;9-[3-(2,6-diphenyl-4-pyridinyl)phenyl]carbazole;1-phenylethanone (PubChem CID 158021360) has the molecular formula C73H53Br2N3O2 and a molecular weight of 1164.05 g/mol. Its IUPAC name is 3-bromobenzaldehyde;4-(3-bromophenyl)-2,6-diphenylpyridine;9-[3-(2,6-diphenyl-4-pyridinyl)phenyl]carbazole;1-phenylethanone.

Molecular Properties

Compound Name3-bromobenzaldehyde;4-(3-bromophenyl)-2,6-diphenylpyridine;9-[3-(2,6-diphenyl-4-pyridinyl)phenyl]carbazole;1-phenylethanone
PubChem CID158021360
Molecular FormulaC73H53Br2N3O2
Molecular Weight1164.05 g/mol
Exact Mass1161.25
IUPAC Name3-bromobenzaldehyde;4-(3-bromophenyl)-2,6-diphenylpyridine;9-[3-(2,6-diphenyl-4-pyridinyl)phenyl]carbazole;1-phenylethanone
SMILESBrc1cccc(-c2cc(-c3ccccc3)nc(-c3ccccc3)c2)c1.CC(=O)c1ccccc1.O=Cc1cccc(Br)c1.c1ccc(-c2cc(-c3cccc(-n4c5ccccc5c5ccccc54)c3)cc(-c3ccccc3)n2)cc1
InChIInChI=1S/C35H24N2.C23H16BrN.C8H8O.C7H5BrO/c1-3-12-25(13-4-1)32-23-28(24-33(36-32)26-14-5-2-6-15-26)27-16-11-17-29(22-27)37-34-20-9-7-18-30(34)31-19-8-10-21-35(31)37;24-21-13-7-12-19(14-21)20-15-22(17-8-3-1-4-9-17)25-23(16-20)18-10-5-2-6-11-18;1-7(9)8-5-3-2-4-6-8;8-7-3-1-2-6(4-7)5-9/h1-24H;1-16H;2-6H,1H3;1-5H
InChIKeyFGCHAIBKTDHUDL-UHFFFAOYSA-N
XLogP20.18
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001164.05
LogP ≤ 520.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromobenzaldehyde;4-(3-bromophenyl)-2,6-diphenylpyridine;9-[3-(2,6-diphenyl-4-pyridinyl)phenyl]carbazole;1-phenylethanone?
The IUPAC name of 3-bromobenzaldehyde;4-(3-bromophenyl)-2,6-diphenylpyridine;9-[3-(2,6-diphenyl-4-pyridinyl)phenyl]carbazole;1-phenylethanone (CID 158021360) is 3-bromobenzaldehyde;4-(3-bromophenyl)-2,6-diphenylpyridine;9-[3-(2,6-diphenyl-4-pyridinyl)phenyl]carbazole;1-phenylethanone.
What is the SMILES notation for 3-bromobenzaldehyde;4-(3-bromophenyl)-2,6-diphenylpyridine;9-[3-(2,6-diphenyl-4-pyridinyl)phenyl]carbazole;1-phenylethanone?
The canonical SMILES for 3-bromobenzaldehyde;4-(3-bromophenyl)-2,6-diphenylpyridine;9-[3-(2,6-diphenyl-4-pyridinyl)phenyl]carbazole;1-phenylethanone is Brc1cccc(-c2cc(-c3ccccc3)nc(-c3ccccc3)c2)c1.CC(=O)c1ccccc1.O=Cc1cccc(Br)c1.c1ccc(-c2cc(-c3cccc(-n4c5ccccc5c5ccccc54)c3)cc(-c3ccccc3)n2)cc1.
What is the InChIKey of 3-bromobenzaldehyde;4-(3-bromophenyl)-2,6-diphenylpyridine;9-[3-(2,6-diphenyl-4-pyridinyl)phenyl]carbazole;1-phenylethanone?
The InChIKey is FGCHAIBKTDHUDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H24N2.C23H16BrN.C8H8O.C7H5BrO/c1-3-12-25(13-4-1)32-23-28(24-33(36-32)26-14-5-2-6-15-26)27-16-11-17-29(22-27)37-34-20-9-7-18-30(34)31-19-8-10-21-35(31)37;24-21-13-7-12-19(14-21)20-15-22(17-8-3-1-4-9-17)25-23(16-20)18-10-5-2-6-11-18;1-7(9)8-5-3-2-4-6-8;8-7-3-1-2-6(4-7)5-9/h1-24H;1-16H;2-6H,1H3;1-5H.
What are the key properties of 3-bromobenzaldehyde;4-(3-bromophenyl)-2,6-diphenylpyridine;9-[3-(2,6-diphenyl-4-pyridinyl)phenyl]carbazole;1-phenylethanone?
3-bromobenzaldehyde;4-(3-bromophenyl)-2,6-diphenylpyridine;9-[3-(2,6-diphenyl-4-pyridinyl)phenyl]carbazole;1-phenylethanone has a molecular weight of 1164.05 g/mol, XLogP of 20.18, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromobenzaldehyde;4-(3-bromophenyl)-2,6-diphenylpyridine;9-[3-(2,6-diphenyl-4-pyridinyl)phenyl]carbazole;1-phenylethanone is sourced from PubChem (CID 158021360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).