[2-[5-tert-butyl-3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxyphenyl]-4,6-difluorophenyl]-[3-[[2-chloro-6-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2-methylbutan-2-yl)phenyl]-4-fluorophenyl]-methanidyloxonio]propyl]-methanidyloxidanium

C78H88ClF3N2O4 — CID 162022342

About [2-[5-tert-butyl-3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxyphenyl]-4,6-difluorophenyl]-[3-[[2-chloro-6-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2-methylbutan-2-yl)phenyl]-4-fluorophenyl]-methanidyloxonio]propyl]-methanidyloxidanium

[2-[5-tert-butyl-3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxyphenyl]-4,6-difluorophenyl]-[3-[[2-chloro-6-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2-methylbutan-2-yl)phenyl]-4-fluorophenyl]-methanidyloxonio]propyl]-methanidyloxidanium (PubChem CID 162022342) has the molecular formula C78H88ClF3N2O4 and a molecular weight of 1210.02 g/mol. Its IUPAC name is [2-[5-tert-butyl-3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxyphenyl]-4,6-difluorophenyl]-[3-[[2-chloro-6-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2-methylbutan-2-yl)phenyl]-4-fluorophenyl]-methanidyloxonio]propyl]-methanidyloxidanium.

Molecular Properties

• Compound Name: [2-[5-tert-butyl-3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxyphenyl]-4,6-difluorophenyl]-[3-[[2-chloro-6-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2-methylbutan-2-yl)phenyl]-4-fluorophenyl]-methanidyloxonio]propyl]-methanidyloxidanium
• PubChem CID: 162022342
• Molecular Formula: C78H88ClF3N2O4
• Molecular Weight: 1210.02 g/mol
• Exact Mass: 1208.64
• IUPAC Name: [2-[5-tert-butyl-3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxyphenyl]-4,6-difluorophenyl]-[3-[[2-chloro-6-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2-methylbutan-2-yl)phenyl]-4-fluorophenyl]-methanidyloxonio]propyl]-methanidyloxidanium
• SMILES: [CH2-][O+](CCC[O+]([CH2-])c1c(Cl)cc(F)cc1-c1cc(C(C)(C)CC)cc(-n2c3cc(C(C)(C)C)ccc3c3ccc(C(C)(C)C)cc32)c1O)c1c(F)cc(F)cc1-c1cc(C(C)(C)C)cc(-n2c3cc(C(C)(C)C)ccc3c3ccc(C(C)(C)C)cc32)c1O
• InChI: InChI=1S/C78H88ClF3N2O4/c1-21-78(17,18)50-34-58(70(86)68(40-50)84-65-37-47(75(8,9)10)25-29-55(65)56-30-26-48(38-66(56)84)76(11,12)13)59-41-51(80)43-61(79)71(59)87(19)31-22-32-88(20)72-60(42-52(81)44-62(72)82)57-33-49(77(14,15)16)39-67(69(57)85)83-63-35-45(73(2,3)4)23-27-53(63)54-28-24-46(36-64(54)83)74(5,6)7/h23-30,33-44,85-86H,19-22,31-32H2,1-18H3
• InChIKey: ROWBCWUKYGHCKI-UHFFFAOYSA-N
• XLogP: 23.08
• TPSA: 55.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1210.02
LogP ≤ 5	23.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'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-[5-tert-butyl-3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxyphenyl]-4,6-difluorophenyl]-[3-[[2-chloro-6-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2-methylbutan-2-yl)phenyl]-4-fluorophenyl]-methanidyloxonio]propyl]-methanidyloxidanium?

The IUPAC name of [2-[5-tert-butyl-3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxyphenyl]-4,6-difluorophenyl]-[3-[[2-chloro-6-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2-methylbutan-2-yl)phenyl]-4-fluorophenyl]-methanidyloxonio]propyl]-methanidyloxidanium (CID 162022342) is [2-[5-tert-butyl-3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxyphenyl]-4,6-difluorophenyl]-[3-[[2-chloro-6-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2-methylbutan-2-yl)phenyl]-4-fluorophenyl]-methanidyloxonio]propyl]-methanidyloxidanium.

What is the SMILES notation for [2-[5-tert-butyl-3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxyphenyl]-4,6-difluorophenyl]-[3-[[2-chloro-6-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2-methylbutan-2-yl)phenyl]-4-fluorophenyl]-methanidyloxonio]propyl]-methanidyloxidanium?

The canonical SMILES for [2-[5-tert-butyl-3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxyphenyl]-4,6-difluorophenyl]-[3-[[2-chloro-6-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2-methylbutan-2-yl)phenyl]-4-fluorophenyl]-methanidyloxonio]propyl]-methanidyloxidanium is [CH2-][O+](CCC[O+]([CH2-])c1c(Cl)cc(F)cc1-c1cc(C(C)(C)CC)cc(-n2c3cc(C(C)(C)C)ccc3c3ccc(C(C)(C)C)cc32)c1O)c1c(F)cc(F)cc1-c1cc(C(C)(C)C)cc(-n2c3cc(C(C)(C)C)ccc3c3ccc(C(C)(C)C)cc32)c1O.

What is the InChIKey of [2-[5-tert-butyl-3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxyphenyl]-4,6-difluorophenyl]-[3-[[2-chloro-6-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2-methylbutan-2-yl)phenyl]-4-fluorophenyl]-methanidyloxonio]propyl]-methanidyloxidanium?

The InChIKey is ROWBCWUKYGHCKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H88ClF3N2O4/c1-21-78(17,18)50-34-58(70(86)68(40-50)84-65-37-47(75(8,9)10)25-29-55(65)56-30-26-48(38-66(56)84)76(11,12)13)59-41-51(80)43-61(79)71(59)87(19)31-22-32-88(20)72-60(42-52(81)44-62(72)82)57-33-49(77(14,15)16)39-67(69(57)85)83-63-35-45(73(2,3)4)23-27-53(63)54-28-24-46(36-64(54)83)74(5,6)7/h23-30,33-44,85-86H,19-22,31-32H2,1-18H3.

What are the key properties of [2-[5-tert-butyl-3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxyphenyl]-4,6-difluorophenyl]-[3-[[2-chloro-6-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2-methylbutan-2-yl)phenyl]-4-fluorophenyl]-methanidyloxonio]propyl]-methanidyloxidanium?

[2-[5-tert-butyl-3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxyphenyl]-4,6-difluorophenyl]-[3-[[2-chloro-6-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2-methylbutan-2-yl)phenyl]-4-fluorophenyl]-methanidyloxonio]propyl]-methanidyloxidanium has a molecular weight of 1210.02 g/mol, XLogP of 23.08, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[5-tert-butyl-3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxyphenyl]-4,6-difluorophenyl]-[3-[[2-chloro-6-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2-methylbutan-2-yl)phenyl]-4-fluorophenyl]-methanidyloxonio]propyl]-methanidyloxidanium is sourced from PubChem (CID 162022342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).