[2-[3-anthracen-9-yl-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenyl]-[3-[[2-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenyl]-methanidyloxonio]propyl]-methanidyloxidanium

C81H93F2NO4 — CID 160536755

About [2-[3-anthracen-9-yl-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenyl]-[3-[[2-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenyl]-methanidyloxonio]propyl]-methanidyloxidanium

[2-[3-anthracen-9-yl-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenyl]-[3-[[2-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenyl]-methanidyloxonio]propyl]-methanidyloxidanium (PubChem CID 160536755) has the molecular formula C81H93F2NO4 and a molecular weight of 1182.63 g/mol. Its IUPAC name is [2-[3-anthracen-9-yl-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenyl]-[3-[[2-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenyl]-methanidyloxonio]propyl]-methanidyloxidanium.

Molecular Properties

• Compound Name: [2-[3-anthracen-9-yl-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenyl]-[3-[[2-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenyl]-methanidyloxonio]propyl]-methanidyloxidanium
• PubChem CID: 160536755
• Molecular Formula: C81H93F2NO4
• Molecular Weight: 1182.63 g/mol
• Exact Mass: 1181.71
• IUPAC Name: [2-[3-anthracen-9-yl-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenyl]-[3-[[2-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenyl]-methanidyloxonio]propyl]-methanidyloxidanium
• SMILES: [CH2-][O+](CCC[O+]([CH2-])c1c(C)cc(F)cc1-c1cc(C(C)(C)CC(C)(C)C)cc(-n2c3cc(C(C)(C)C)ccc3c3ccc(C(C)(C)C)cc32)c1O)c1c(C)cc(F)cc1-c1cc(C(C)(C)CC(C)(C)C)cc(-c2c3ccccc3cc3ccccc23)c1O
• InChI: InChI=1S/C81H93F2NO4/c1-49-36-57(82)45-65(63-39-55(80(15,16)47-76(3,4)5)41-67(72(63)85)71-59-28-23-21-26-51(59)38-52-27-22-24-29-60(52)71)74(49)87(19)34-25-35-88(20)75-50(2)37-58(83)46-66(75)64-40-56(81(17,18)48-77(6,7)8)44-70(73(64)86)84-68-42-53(78(9,10)11)30-32-61(68)62-33-31-54(43-69(62)84)79(12,13)14/h21-24,26-33,36-46,85-86H,19-20,25,34-35,47-48H2,1-18H3
• InChIKey: JLGXPACZZIZPJJ-UHFFFAOYSA-N
• XLogP: 23.62
• TPSA: 50.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 14
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1182.63
LogP ≤ 5	23.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[3-anthracen-9-yl-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenyl]-[3-[[2-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenyl]-methanidyloxonio]propyl]-methanidyloxidanium?

The IUPAC name of [2-[3-anthracen-9-yl-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenyl]-[3-[[2-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenyl]-methanidyloxonio]propyl]-methanidyloxidanium (CID 160536755) is [2-[3-anthracen-9-yl-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenyl]-[3-[[2-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenyl]-methanidyloxonio]propyl]-methanidyloxidanium.

What is the SMILES notation for [2-[3-anthracen-9-yl-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenyl]-[3-[[2-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenyl]-methanidyloxonio]propyl]-methanidyloxidanium?

The canonical SMILES for [2-[3-anthracen-9-yl-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenyl]-[3-[[2-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenyl]-methanidyloxonio]propyl]-methanidyloxidanium is [CH2-][O+](CCC[O+]([CH2-])c1c(C)cc(F)cc1-c1cc(C(C)(C)CC(C)(C)C)cc(-n2c3cc(C(C)(C)C)ccc3c3ccc(C(C)(C)C)cc32)c1O)c1c(C)cc(F)cc1-c1cc(C(C)(C)CC(C)(C)C)cc(-c2c3ccccc3cc3ccccc23)c1O.

What is the InChIKey of [2-[3-anthracen-9-yl-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenyl]-[3-[[2-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenyl]-methanidyloxonio]propyl]-methanidyloxidanium?

The InChIKey is JLGXPACZZIZPJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H93F2NO4/c1-49-36-57(82)45-65(63-39-55(80(15,16)47-76(3,4)5)41-67(72(63)85)71-59-28-23-21-26-51(59)38-52-27-22-24-29-60(52)71)74(49)87(19)34-25-35-88(20)75-50(2)37-58(83)46-66(75)64-40-56(81(17,18)48-77(6,7)8)44-70(73(64)86)84-68-42-53(78(9,10)11)30-32-61(68)62-33-31-54(43-69(62)84)79(12,13)14/h21-24,26-33,36-46,85-86H,19-20,25,34-35,47-48H2,1-18H3.

What are the key properties of [2-[3-anthracen-9-yl-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenyl]-[3-[[2-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenyl]-methanidyloxonio]propyl]-methanidyloxidanium?

[2-[3-anthracen-9-yl-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenyl]-[3-[[2-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenyl]-methanidyloxonio]propyl]-methanidyloxidanium has a molecular weight of 1182.63 g/mol, XLogP of 23.62, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-anthracen-9-yl-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenyl]-[3-[[2-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenyl]-methanidyloxonio]propyl]-methanidyloxidanium is sourced from PubChem (CID 160536755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).