[2-[3-(2,7-dipropylcarbazol-9-yl)-2-hydroxy-5-(2-methylbutan-2-yl)phenyl]-4-fluoro-6-methylphenyl]-[4-[[2-[3-(2,7-dipropylcarbazol-9-yl)-2-hydroxy-5-(2-methylbutan-2-yl)phenyl]-4-fluoro-6-methylphenyl]-methanidyloxonio]butyl]-methanidyloxidanium

C78H90F2N2O4 — CID 161399777

About [2-[3-(2,7-dipropylcarbazol-9-yl)-2-hydroxy-5-(2-methylbutan-2-yl)phenyl]-4-fluoro-6-methylphenyl]-[4-[[2-[3-(2,7-dipropylcarbazol-9-yl)-2-hydroxy-5-(2-methylbutan-2-yl)phenyl]-4-fluoro-6-methylphenyl]-methanidyloxonio]butyl]-methanidyloxidanium

[2-[3-(2,7-dipropylcarbazol-9-yl)-2-hydroxy-5-(2-methylbutan-2-yl)phenyl]-4-fluoro-6-methylphenyl]-[4-[[2-[3-(2,7-dipropylcarbazol-9-yl)-2-hydroxy-5-(2-methylbutan-2-yl)phenyl]-4-fluoro-6-methylphenyl]-methanidyloxonio]butyl]-methanidyloxidanium (PubChem CID 161399777) has the molecular formula C78H90F2N2O4 and a molecular weight of 1157.58 g/mol. Its IUPAC name is [2-[3-(2,7-dipropylcarbazol-9-yl)-2-hydroxy-5-(2-methylbutan-2-yl)phenyl]-4-fluoro-6-methylphenyl]-[4-[[2-[3-(2,7-dipropylcarbazol-9-yl)-2-hydroxy-5-(2-methylbutan-2-yl)phenyl]-4-fluoro-6-methylphenyl]-methanidyloxonio]butyl]-methanidyloxidanium.

Molecular Properties

• Compound Name: [2-[3-(2,7-dipropylcarbazol-9-yl)-2-hydroxy-5-(2-methylbutan-2-yl)phenyl]-4-fluoro-6-methylphenyl]-[4-[[2-[3-(2,7-dipropylcarbazol-9-yl)-2-hydroxy-5-(2-methylbutan-2-yl)phenyl]-4-fluoro-6-methylphenyl]-methanidyloxonio]butyl]-methanidyloxidanium
• PubChem CID: 161399777
• Molecular Formula: C78H90F2N2O4
• Molecular Weight: 1157.58 g/mol
• Exact Mass: 1156.69
• IUPAC Name: [2-[3-(2,7-dipropylcarbazol-9-yl)-2-hydroxy-5-(2-methylbutan-2-yl)phenyl]-4-fluoro-6-methylphenyl]-[4-[[2-[3-(2,7-dipropylcarbazol-9-yl)-2-hydroxy-5-(2-methylbutan-2-yl)phenyl]-4-fluoro-6-methylphenyl]-methanidyloxonio]butyl]-methanidyloxidanium
• SMILES: [CH2-][O+](CCCC[O+]([CH2-])c1c(C)cc(F)cc1-c1cc(C(C)(C)CC)cc(-n2c3cc(CCC)ccc3c3ccc(CCC)cc32)c1O)c1c(C)cc(F)cc1-c1cc(C(C)(C)CC)cc(-n2c3cc(CCC)ccc3c3ccc(CCC)cc32)c1O
• InChI: InChI=1S/C78H90F2N2O4/c1-15-23-51-27-31-59-60-32-28-52(24-16-2)40-68(60)81(67(59)39-51)71-45-55(77(9,10)19-5)43-63(73(71)83)65-47-57(79)37-49(7)75(65)85(13)35-21-22-36-86(14)76-50(8)38-58(80)48-66(76)64-44-56(78(11,12)20-6)46-72(74(64)84)82-69-41-53(25-17-3)29-33-61(69)62-34-30-54(26-18-4)42-70(62)82/h27-34,37-48,83-84H,13-26,35-36H2,1-12H3
• InChIKey: IDWZBODNNYTXMN-UHFFFAOYSA-N
• XLogP: 22.30
• TPSA: 55.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 23
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1157.58
LogP ≤ 5	22.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[3-(2,7-dipropylcarbazol-9-yl)-2-hydroxy-5-(2-methylbutan-2-yl)phenyl]-4-fluoro-6-methylphenyl]-[4-[[2-[3-(2,7-dipropylcarbazol-9-yl)-2-hydroxy-5-(2-methylbutan-2-yl)phenyl]-4-fluoro-6-methylphenyl]-methanidyloxonio]butyl]-methanidyloxidanium?

The IUPAC name of [2-[3-(2,7-dipropylcarbazol-9-yl)-2-hydroxy-5-(2-methylbutan-2-yl)phenyl]-4-fluoro-6-methylphenyl]-[4-[[2-[3-(2,7-dipropylcarbazol-9-yl)-2-hydroxy-5-(2-methylbutan-2-yl)phenyl]-4-fluoro-6-methylphenyl]-methanidyloxonio]butyl]-methanidyloxidanium (CID 161399777) is [2-[3-(2,7-dipropylcarbazol-9-yl)-2-hydroxy-5-(2-methylbutan-2-yl)phenyl]-4-fluoro-6-methylphenyl]-[4-[[2-[3-(2,7-dipropylcarbazol-9-yl)-2-hydroxy-5-(2-methylbutan-2-yl)phenyl]-4-fluoro-6-methylphenyl]-methanidyloxonio]butyl]-methanidyloxidanium.

What is the SMILES notation for [2-[3-(2,7-dipropylcarbazol-9-yl)-2-hydroxy-5-(2-methylbutan-2-yl)phenyl]-4-fluoro-6-methylphenyl]-[4-[[2-[3-(2,7-dipropylcarbazol-9-yl)-2-hydroxy-5-(2-methylbutan-2-yl)phenyl]-4-fluoro-6-methylphenyl]-methanidyloxonio]butyl]-methanidyloxidanium?

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

What is the InChIKey of [2-[3-(2,7-dipropylcarbazol-9-yl)-2-hydroxy-5-(2-methylbutan-2-yl)phenyl]-4-fluoro-6-methylphenyl]-[4-[[2-[3-(2,7-dipropylcarbazol-9-yl)-2-hydroxy-5-(2-methylbutan-2-yl)phenyl]-4-fluoro-6-methylphenyl]-methanidyloxonio]butyl]-methanidyloxidanium?

The InChIKey is IDWZBODNNYTXMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H90F2N2O4/c1-15-23-51-27-31-59-60-32-28-52(24-16-2)40-68(60)81(67(59)39-51)71-45-55(77(9,10)19-5)43-63(73(71)83)65-47-57(79)37-49(7)75(65)85(13)35-21-22-36-86(14)76-50(8)38-58(80)48-66(76)64-44-56(78(11,12)20-6)46-72(74(64)84)82-69-41-53(25-17-3)29-33-61(69)62-34-30-54(26-18-4)42-70(62)82/h27-34,37-48,83-84H,13-26,35-36H2,1-12H3.

What are the key properties of [2-[3-(2,7-dipropylcarbazol-9-yl)-2-hydroxy-5-(2-methylbutan-2-yl)phenyl]-4-fluoro-6-methylphenyl]-[4-[[2-[3-(2,7-dipropylcarbazol-9-yl)-2-hydroxy-5-(2-methylbutan-2-yl)phenyl]-4-fluoro-6-methylphenyl]-methanidyloxonio]butyl]-methanidyloxidanium?

[2-[3-(2,7-dipropylcarbazol-9-yl)-2-hydroxy-5-(2-methylbutan-2-yl)phenyl]-4-fluoro-6-methylphenyl]-[4-[[2-[3-(2,7-dipropylcarbazol-9-yl)-2-hydroxy-5-(2-methylbutan-2-yl)phenyl]-4-fluoro-6-methylphenyl]-methanidyloxonio]butyl]-methanidyloxidanium has a molecular weight of 1157.58 g/mol, XLogP of 22.30, 23 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-(2,7-dipropylcarbazol-9-yl)-2-hydroxy-5-(2-methylbutan-2-yl)phenyl]-4-fluoro-6-methylphenyl]-[4-[[2-[3-(2,7-dipropylcarbazol-9-yl)-2-hydroxy-5-(2-methylbutan-2-yl)phenyl]-4-fluoro-6-methylphenyl]-methanidyloxonio]butyl]-methanidyloxidanium is sourced from PubChem (CID 161399777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).