2-carbazol-9-yl-6-[[2-[(3-carbazol-9-yl-5-fluoro-2-hydroxyphenyl)methyl-methylamino]ethyl-methylamino]methyl]-4-methylphenol

C43H39FN4O2 — CID 140640656

About 2-carbazol-9-yl-6-[[2-[(3-carbazol-9-yl-5-fluoro-2-hydroxyphenyl)methyl-methylamino]ethyl-methylamino]methyl]-4-methylphenol

2-carbazol-9-yl-6-[[2-[(3-carbazol-9-yl-5-fluoro-2-hydroxyphenyl)methyl-methylamino]ethyl-methylamino]methyl]-4-methylphenol (PubChem CID 140640656) has the molecular formula C43H39FN4O2 and a molecular weight of 662.81 g/mol. Its IUPAC name is 2-carbazol-9-yl-6-[[2-[(3-carbazol-9-yl-5-fluoro-2-hydroxyphenyl)methyl-methylamino]ethyl-methylamino]methyl]-4-methylphenol.

Molecular Properties

• Compound Name: 2-carbazol-9-yl-6-[[2-[(3-carbazol-9-yl-5-fluoro-2-hydroxyphenyl)methyl-methylamino]ethyl-methylamino]methyl]-4-methylphenol
• PubChem CID: 140640656
• Molecular Formula: C43H39FN4O2
• Molecular Weight: 662.81 g/mol
• Exact Mass: 662.31
• IUPAC Name: 2-carbazol-9-yl-6-[[2-[(3-carbazol-9-yl-5-fluoro-2-hydroxyphenyl)methyl-methylamino]ethyl-methylamino]methyl]-4-methylphenol
• SMILES: Cc1cc(CN(C)CCN(C)Cc2cc(F)cc(-n3c4ccccc4c4ccccc43)c2O)c(O)c(-n2c3ccccc3c3ccccc32)c1
• InChI: InChI=1S/C43H39FN4O2/c1-28-22-29(42(49)40(23-28)47-36-16-8-4-12-32(36)33-13-5-9-17-37(33)47)26-45(2)20-21-46(3)27-30-24-31(44)25-41(43(30)50)48-38-18-10-6-14-34(38)35-15-7-11-19-39(35)48/h4-19,22-25,49-50H,20-21,26-27H2,1-3H3
• InChIKey: RRKYBTQJFVGEJK-UHFFFAOYSA-N
• XLogP: 9.30
• TPSA: 56.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.81
LogP ≤ 5	9.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-carbazol-9-yl-6-[[2-[(3-carbazol-9-yl-5-fluoro-2-hydroxyphenyl)methyl-methylamino]ethyl-methylamino]methyl]-4-methylphenol?

The IUPAC name of 2-carbazol-9-yl-6-[[2-[(3-carbazol-9-yl-5-fluoro-2-hydroxyphenyl)methyl-methylamino]ethyl-methylamino]methyl]-4-methylphenol (CID 140640656) is 2-carbazol-9-yl-6-[[2-[(3-carbazol-9-yl-5-fluoro-2-hydroxyphenyl)methyl-methylamino]ethyl-methylamino]methyl]-4-methylphenol.

What is the SMILES notation for 2-carbazol-9-yl-6-[[2-[(3-carbazol-9-yl-5-fluoro-2-hydroxyphenyl)methyl-methylamino]ethyl-methylamino]methyl]-4-methylphenol?

The canonical SMILES for 2-carbazol-9-yl-6-[[2-[(3-carbazol-9-yl-5-fluoro-2-hydroxyphenyl)methyl-methylamino]ethyl-methylamino]methyl]-4-methylphenol is Cc1cc(CN(C)CCN(C)Cc2cc(F)cc(-n3c4ccccc4c4ccccc43)c2O)c(O)c(-n2c3ccccc3c3ccccc32)c1.

What is the InChIKey of 2-carbazol-9-yl-6-[[2-[(3-carbazol-9-yl-5-fluoro-2-hydroxyphenyl)methyl-methylamino]ethyl-methylamino]methyl]-4-methylphenol?

The InChIKey is RRKYBTQJFVGEJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H39FN4O2/c1-28-22-29(42(49)40(23-28)47-36-16-8-4-12-32(36)33-13-5-9-17-37(33)47)26-45(2)20-21-46(3)27-30-24-31(44)25-41(43(30)50)48-38-18-10-6-14-34(38)35-15-7-11-19-39(35)48/h4-19,22-25,49-50H,20-21,26-27H2,1-3H3.

What are the key properties of 2-carbazol-9-yl-6-[[2-[(3-carbazol-9-yl-5-fluoro-2-hydroxyphenyl)methyl-methylamino]ethyl-methylamino]methyl]-4-methylphenol?

2-carbazol-9-yl-6-[[2-[(3-carbazol-9-yl-5-fluoro-2-hydroxyphenyl)methyl-methylamino]ethyl-methylamino]methyl]-4-methylphenol has a molecular weight of 662.81 g/mol, XLogP of 9.30, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-carbazol-9-yl-6-[[2-[(3-carbazol-9-yl-5-fluoro-2-hydroxyphenyl)methyl-methylamino]ethyl-methylamino]methyl]-4-methylphenol is sourced from PubChem (CID 140640656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).