5-[5-[3-[[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]amino]phenoxy]pentylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

C47H39Br2N3O8 — CID 87103562

About 5-[5-[3-[[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]amino]phenoxy]pentylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

5-[5-[3-[[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]amino]phenoxy]pentylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 87103562) has the molecular formula C47H39Br2N3O8 and a molecular weight of 933.65 g/mol. Its IUPAC name is 5-[5-[3-[[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]amino]phenoxy]pentylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

Molecular Properties

• Compound Name: 5-[5-[3-[[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]amino]phenoxy]pentylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
• PubChem CID: 87103562
• Molecular Formula: C47H39Br2N3O8
• Molecular Weight: 933.65 g/mol
• Exact Mass: 931.11
• IUPAC Name: 5-[5-[3-[[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]amino]phenoxy]pentylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
• SMILES: O=C(NCCCCCOc1cccc(NCC(O)Cn2c3ccc(Br)cc3c3cc(Br)ccc32)c1)c1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1
• InChI: InChI=1S/C47H39Br2N3O8/c48-28-8-15-41-38(20-28)39-21-29(49)9-16-42(39)52(41)26-33(55)25-51-30-5-4-6-34(22-30)59-18-3-1-2-17-50-46(56)27-7-12-35(40(19-27)47(57)58)45-36-13-10-31(53)23-43(36)60-44-24-32(54)11-14-37(44)45/h4-16,19-24,33,51,53,55H,1-3,17-18,25-26H2,(H,50,56)(H,57,58)
• InChIKey: KANUBOWKQNWTKO-UHFFFAOYSA-N
• XLogP: 10.05
• TPSA: 163.26 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	933.65
LogP ≤ 5	10.05
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[5-[3-[[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]amino]phenoxy]pentylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The IUPAC name of 5-[5-[3-[[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]amino]phenoxy]pentylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (CID 87103562) is 5-[5-[3-[[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]amino]phenoxy]pentylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

What is the SMILES notation for 5-[5-[3-[[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]amino]phenoxy]pentylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The canonical SMILES for 5-[5-[3-[[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]amino]phenoxy]pentylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is O=C(NCCCCCOc1cccc(NCC(O)Cn2c3ccc(Br)cc3c3cc(Br)ccc32)c1)c1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1.

What is the InChIKey of 5-[5-[3-[[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]amino]phenoxy]pentylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The InChIKey is KANUBOWKQNWTKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H39Br2N3O8/c48-28-8-15-41-38(20-28)39-21-29(49)9-16-42(39)52(41)26-33(55)25-51-30-5-4-6-34(22-30)59-18-3-1-2-17-50-46(56)27-7-12-35(40(19-27)47(57)58)45-36-13-10-31(53)23-43(36)60-44-24-32(54)11-14-37(44)45/h4-16,19-24,33,51,53,55H,1-3,17-18,25-26H2,(H,50,56)(H,57,58).

What are the key properties of 5-[5-[3-[[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]amino]phenoxy]pentylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

5-[5-[3-[[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]amino]phenoxy]pentylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid has a molecular weight of 933.65 g/mol, XLogP of 10.05, 15 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[3-[[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]amino]phenoxy]pentylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 87103562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).