2-(2,7-dibromocarbazol-9-yl)-6-[2-[4-[2-[3-(3,5-ditert-butylpyridin-1-ium-1-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenoxy]butoxy]-5-fluoro-3-methylphenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol

C71H85Br2F2N2O4+ — CID 140759563

About 2-(2,7-dibromocarbazol-9-yl)-6-[2-[4-[2-[3-(3,5-ditert-butylpyridin-1-ium-1-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenoxy]butoxy]-5-fluoro-3-methylphenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol

2-(2,7-dibromocarbazol-9-yl)-6-[2-[4-[2-[3-(3,5-ditert-butylpyridin-1-ium-1-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenoxy]butoxy]-5-fluoro-3-methylphenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol (PubChem CID 140759563) has the molecular formula C71H85Br2F2N2O4+ and a molecular weight of 1228.27 g/mol. Its IUPAC name is 2-(2,7-dibromocarbazol-9-yl)-6-[2-[4-[2-[3-(3,5-ditert-butylpyridin-1-ium-1-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenoxy]butoxy]-5-fluoro-3-methylphenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol.

Molecular Properties

• Compound Name: 2-(2,7-dibromocarbazol-9-yl)-6-[2-[4-[2-[3-(3,5-ditert-butylpyridin-1-ium-1-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenoxy]butoxy]-5-fluoro-3-methylphenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol
• PubChem CID: 140759563
• Molecular Formula: C71H85Br2F2N2O4+
• Molecular Weight: 1228.27 g/mol
• Exact Mass: 1225.48
• IUPAC Name: 2-(2,7-dibromocarbazol-9-yl)-6-[2-[4-[2-[3-(3,5-ditert-butylpyridin-1-ium-1-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenoxy]butoxy]-5-fluoro-3-methylphenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol
• SMILES: Cc1cc(F)cc(-c2cc(C(C)(C)CC(C)(C)C)cc(-n3c4cc(Br)ccc4c4ccc(Br)cc43)c2O)c1OCCCCOc1c(C)cc(F)cc1-c1cc(C(C)(C)CC(C)(C)C)cc(-[n+]2cc(C(C)(C)C)cc(C(C)(C)C)c2)c1O
• InChI: InChI=1S/C71H84Br2F2N2O4/c1-42-27-50(74)36-56(54-30-44(70(15,16)40-66(3,4)5)32-60(62(54)78)76-38-46(68(9,10)11)29-47(39-76)69(12,13)14)64(42)80-25-19-20-26-81-65-43(2)28-51(75)37-57(65)55-31-45(71(17,18)41-67(6,7)8)33-61(63(55)79)77-58-34-48(72)21-23-52(58)53-24-22-49(73)35-59(53)77/h21-24,27-39H,19-20,25-26,40-41H2,1-18H3,(H-,78,79)/p+1
• InChIKey: ZPQVLZIVYWCXLQ-UHFFFAOYSA-O
• XLogP: 20.49
• TPSA: 67.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1228.27
LogP ≤ 5	20.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2,7-dibromocarbazol-9-yl)-6-[2-[4-[2-[3-(3,5-ditert-butylpyridin-1-ium-1-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenoxy]butoxy]-5-fluoro-3-methylphenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol?

The IUPAC name of 2-(2,7-dibromocarbazol-9-yl)-6-[2-[4-[2-[3-(3,5-ditert-butylpyridin-1-ium-1-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenoxy]butoxy]-5-fluoro-3-methylphenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol (CID 140759563) is 2-(2,7-dibromocarbazol-9-yl)-6-[2-[4-[2-[3-(3,5-ditert-butylpyridin-1-ium-1-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenoxy]butoxy]-5-fluoro-3-methylphenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol.

What is the SMILES notation for 2-(2,7-dibromocarbazol-9-yl)-6-[2-[4-[2-[3-(3,5-ditert-butylpyridin-1-ium-1-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenoxy]butoxy]-5-fluoro-3-methylphenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol?

The canonical SMILES for 2-(2,7-dibromocarbazol-9-yl)-6-[2-[4-[2-[3-(3,5-ditert-butylpyridin-1-ium-1-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenoxy]butoxy]-5-fluoro-3-methylphenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol is Cc1cc(F)cc(-c2cc(C(C)(C)CC(C)(C)C)cc(-n3c4cc(Br)ccc4c4ccc(Br)cc43)c2O)c1OCCCCOc1c(C)cc(F)cc1-c1cc(C(C)(C)CC(C)(C)C)cc(-[n+]2cc(C(C)(C)C)cc(C(C)(C)C)c2)c1O.

What is the InChIKey of 2-(2,7-dibromocarbazol-9-yl)-6-[2-[4-[2-[3-(3,5-ditert-butylpyridin-1-ium-1-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenoxy]butoxy]-5-fluoro-3-methylphenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol?

The InChIKey is ZPQVLZIVYWCXLQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C71H84Br2F2N2O4/c1-42-27-50(74)36-56(54-30-44(70(15,16)40-66(3,4)5)32-60(62(54)78)76-38-46(68(9,10)11)29-47(39-76)69(12,13)14)64(42)80-25-19-20-26-81-65-43(2)28-51(75)37-57(65)55-31-45(71(17,18)41-67(6,7)8)33-61(63(55)79)77-58-34-48(72)21-23-52(58)53-24-22-49(73)35-59(53)77/h21-24,27-39H,19-20,25-26,40-41H2,1-18H3,(H-,78,79)/p+1.

What are the key properties of 2-(2,7-dibromocarbazol-9-yl)-6-[2-[4-[2-[3-(3,5-ditert-butylpyridin-1-ium-1-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenoxy]butoxy]-5-fluoro-3-methylphenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol?

2-(2,7-dibromocarbazol-9-yl)-6-[2-[4-[2-[3-(3,5-ditert-butylpyridin-1-ium-1-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenoxy]butoxy]-5-fluoro-3-methylphenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol has a molecular weight of 1228.27 g/mol, XLogP of 20.49, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,7-dibromocarbazol-9-yl)-6-[2-[4-[2-[3-(3,5-ditert-butylpyridin-1-ium-1-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenoxy]butoxy]-5-fluoro-3-methylphenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol is sourced from PubChem (CID 140759563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).