3-amino-5-methylphenol;2-bromo-9-(4-methyl-2-pyridinyl)carbazole;3-methyl-5-[9-(4-methyl-2-pyridinyl)carbazol-2-yl]oxyaniline

C50H43BrN6O2 — CID 159877722

About 3-amino-5-methylphenol;2-bromo-9-(4-methyl-2-pyridinyl)carbazole;3-methyl-5-[9-(4-methyl-2-pyridinyl)carbazol-2-yl]oxyaniline

3-amino-5-methylphenol;2-bromo-9-(4-methyl-2-pyridinyl)carbazole;3-methyl-5-[9-(4-methyl-2-pyridinyl)carbazol-2-yl]oxyaniline (PubChem CID 159877722) has the molecular formula C50H43BrN6O2 and a molecular weight of 839.84 g/mol. Its IUPAC name is 3-amino-5-methylphenol;2-bromo-9-(4-methyl-2-pyridinyl)carbazole;3-methyl-5-[9-(4-methyl-2-pyridinyl)carbazol-2-yl]oxyaniline.

Molecular Properties

• Compound Name: 3-amino-5-methylphenol;2-bromo-9-(4-methyl-2-pyridinyl)carbazole;3-methyl-5-[9-(4-methyl-2-pyridinyl)carbazol-2-yl]oxyaniline
• PubChem CID: 159877722
• Molecular Formula: C50H43BrN6O2
• Molecular Weight: 839.84 g/mol
• Exact Mass: 838.26
• IUPAC Name: 3-amino-5-methylphenol;2-bromo-9-(4-methyl-2-pyridinyl)carbazole;3-methyl-5-[9-(4-methyl-2-pyridinyl)carbazol-2-yl]oxyaniline
• SMILES: Cc1cc(N)cc(O)c1.Cc1cc(N)cc(Oc2ccc3c4ccccc4n(-c4cc(C)ccn4)c3c2)c1.Cc1ccnc(-n2c3ccccc3c3ccc(Br)cc32)c1
• InChI: InChI=1S/C25H21N3O.C18H13BrN2.C7H9NO/c1-16-9-10-27-25(13-16)28-23-6-4-3-5-21(23)22-8-7-19(15-24(22)28)29-20-12-17(2)11-18(26)14-20;1-12-8-9-20-18(10-12)21-16-5-3-2-4-14(16)15-7-6-13(19)11-17(15)21;1-5-2-6(8)4-7(9)3-5/h3-15H,26H2,1-2H3;2-11H,1H3;2-4,9H,8H2,1H3
• InChIKey: NTCXJHCHPLJTIS-UHFFFAOYSA-N
• XLogP: 12.70
• TPSA: 117.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	839.84
LogP ≤ 5	12.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-methylphenol;2-bromo-9-(4-methyl-2-pyridinyl)carbazole;3-methyl-5-[9-(4-methyl-2-pyridinyl)carbazol-2-yl]oxyaniline?

The IUPAC name of 3-amino-5-methylphenol;2-bromo-9-(4-methyl-2-pyridinyl)carbazole;3-methyl-5-[9-(4-methyl-2-pyridinyl)carbazol-2-yl]oxyaniline (CID 159877722) is 3-amino-5-methylphenol;2-bromo-9-(4-methyl-2-pyridinyl)carbazole;3-methyl-5-[9-(4-methyl-2-pyridinyl)carbazol-2-yl]oxyaniline.

What is the SMILES notation for 3-amino-5-methylphenol;2-bromo-9-(4-methyl-2-pyridinyl)carbazole;3-methyl-5-[9-(4-methyl-2-pyridinyl)carbazol-2-yl]oxyaniline?

The canonical SMILES for 3-amino-5-methylphenol;2-bromo-9-(4-methyl-2-pyridinyl)carbazole;3-methyl-5-[9-(4-methyl-2-pyridinyl)carbazol-2-yl]oxyaniline is Cc1cc(N)cc(O)c1.Cc1cc(N)cc(Oc2ccc3c4ccccc4n(-c4cc(C)ccn4)c3c2)c1.Cc1ccnc(-n2c3ccccc3c3ccc(Br)cc32)c1.

What is the InChIKey of 3-amino-5-methylphenol;2-bromo-9-(4-methyl-2-pyridinyl)carbazole;3-methyl-5-[9-(4-methyl-2-pyridinyl)carbazol-2-yl]oxyaniline?

The InChIKey is NTCXJHCHPLJTIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O.C18H13BrN2.C7H9NO/c1-16-9-10-27-25(13-16)28-23-6-4-3-5-21(23)22-8-7-19(15-24(22)28)29-20-12-17(2)11-18(26)14-20;1-12-8-9-20-18(10-12)21-16-5-3-2-4-14(16)15-7-6-13(19)11-17(15)21;1-5-2-6(8)4-7(9)3-5/h3-15H,26H2,1-2H3;2-11H,1H3;2-4,9H,8H2,1H3.

What are the key properties of 3-amino-5-methylphenol;2-bromo-9-(4-methyl-2-pyridinyl)carbazole;3-methyl-5-[9-(4-methyl-2-pyridinyl)carbazol-2-yl]oxyaniline?

3-amino-5-methylphenol;2-bromo-9-(4-methyl-2-pyridinyl)carbazole;3-methyl-5-[9-(4-methyl-2-pyridinyl)carbazol-2-yl]oxyaniline has a molecular weight of 839.84 g/mol, XLogP of 12.70, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-5-methylphenol;2-bromo-9-(4-methyl-2-pyridinyl)carbazole;3-methyl-5-[9-(4-methyl-2-pyridinyl)carbazol-2-yl]oxyaniline is sourced from PubChem (CID 159877722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).