2-benzyl-1,3-bis[4-(3,6-ditert-butylcarbazol-9-yl)-2-(3-fluorophenyl)-3-hydroxy-6-(2,4,4-trimethylpentan-2-yl)phenyl]propane-1,3-diol

C90H106F2N2O4 — CID 146266863

About 2-benzyl-1,3-bis[4-(3,6-ditert-butylcarbazol-9-yl)-2-(3-fluorophenyl)-3-hydroxy-6-(2,4,4-trimethylpentan-2-yl)phenyl]propane-1,3-diol

2-benzyl-1,3-bis[4-(3,6-ditert-butylcarbazol-9-yl)-2-(3-fluorophenyl)-3-hydroxy-6-(2,4,4-trimethylpentan-2-yl)phenyl]propane-1,3-diol (PubChem CID 146266863) has the molecular formula C90H106F2N2O4 and a molecular weight of 1317.84 g/mol. Its IUPAC name is 2-benzyl-1,3-bis[4-(3,6-ditert-butylcarbazol-9-yl)-2-(3-fluorophenyl)-3-hydroxy-6-(2,4,4-trimethylpentan-2-yl)phenyl]propane-1,3-diol.

Molecular Properties

• Compound Name: 2-benzyl-1,3-bis[4-(3,6-ditert-butylcarbazol-9-yl)-2-(3-fluorophenyl)-3-hydroxy-6-(2,4,4-trimethylpentan-2-yl)phenyl]propane-1,3-diol
• PubChem CID: 146266863
• Molecular Formula: C90H106F2N2O4
• Molecular Weight: 1317.84 g/mol
• Exact Mass: 1316.81
• IUPAC Name: 2-benzyl-1,3-bis[4-(3,6-ditert-butylcarbazol-9-yl)-2-(3-fluorophenyl)-3-hydroxy-6-(2,4,4-trimethylpentan-2-yl)phenyl]propane-1,3-diol
• SMILES: CC(C)(C)CC(C)(C)c1cc(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c(O)c(-c2cccc(F)c2)c1C(O)C(Cc1ccccc1)C(O)c1c(C(C)(C)CC(C)(C)C)cc(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c(O)c1-c1cccc(F)c1
• InChI: InChI=1S/C90H106F2N2O4/c1-83(2,3)51-89(19,20)67-49-73(93-69-38-34-56(85(7,8)9)45-62(69)63-46-57(86(10,11)12)35-39-70(63)93)81(97)75(54-30-26-32-60(91)43-54)77(67)79(95)66(42-53-28-24-23-25-29-53)80(96)78-68(90(21,22)52-84(4,5)6)50-74(82(98)76(78)55-31-27-33-61(92)44-55)94-71-40-36-58(87(13,14)15)47-64(71)65-48-59(88(16,17)18)37-41-72(65)94/h23-41,43-50,66,79-80,95-98H,42,51-52H2,1-22H3
• InChIKey: KKEGDDMQAGRATP-UHFFFAOYSA-N
• XLogP: 24.15
• TPSA: 90.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1317.84
LogP ≤ 5	24.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1,3-bis[4-(3,6-ditert-butylcarbazol-9-yl)-2-(3-fluorophenyl)-3-hydroxy-6-(2,4,4-trimethylpentan-2-yl)phenyl]propane-1,3-diol?

The IUPAC name of 2-benzyl-1,3-bis[4-(3,6-ditert-butylcarbazol-9-yl)-2-(3-fluorophenyl)-3-hydroxy-6-(2,4,4-trimethylpentan-2-yl)phenyl]propane-1,3-diol (CID 146266863) is 2-benzyl-1,3-bis[4-(3,6-ditert-butylcarbazol-9-yl)-2-(3-fluorophenyl)-3-hydroxy-6-(2,4,4-trimethylpentan-2-yl)phenyl]propane-1,3-diol.

What is the SMILES notation for 2-benzyl-1,3-bis[4-(3,6-ditert-butylcarbazol-9-yl)-2-(3-fluorophenyl)-3-hydroxy-6-(2,4,4-trimethylpentan-2-yl)phenyl]propane-1,3-diol?

The canonical SMILES for 2-benzyl-1,3-bis[4-(3,6-ditert-butylcarbazol-9-yl)-2-(3-fluorophenyl)-3-hydroxy-6-(2,4,4-trimethylpentan-2-yl)phenyl]propane-1,3-diol is CC(C)(C)CC(C)(C)c1cc(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c(O)c(-c2cccc(F)c2)c1C(O)C(Cc1ccccc1)C(O)c1c(C(C)(C)CC(C)(C)C)cc(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c(O)c1-c1cccc(F)c1.

What is the InChIKey of 2-benzyl-1,3-bis[4-(3,6-ditert-butylcarbazol-9-yl)-2-(3-fluorophenyl)-3-hydroxy-6-(2,4,4-trimethylpentan-2-yl)phenyl]propane-1,3-diol?

The InChIKey is KKEGDDMQAGRATP-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H106F2N2O4/c1-83(2,3)51-89(19,20)67-49-73(93-69-38-34-56(85(7,8)9)45-62(69)63-46-57(86(10,11)12)35-39-70(63)93)81(97)75(54-30-26-32-60(91)43-54)77(67)79(95)66(42-53-28-24-23-25-29-53)80(96)78-68(90(21,22)52-84(4,5)6)50-74(82(98)76(78)55-31-27-33-61(92)44-55)94-71-40-36-58(87(13,14)15)47-64(71)65-48-59(88(16,17)18)37-41-72(65)94/h23-41,43-50,66,79-80,95-98H,42,51-52H2,1-22H3.

What are the key properties of 2-benzyl-1,3-bis[4-(3,6-ditert-butylcarbazol-9-yl)-2-(3-fluorophenyl)-3-hydroxy-6-(2,4,4-trimethylpentan-2-yl)phenyl]propane-1,3-diol?

2-benzyl-1,3-bis[4-(3,6-ditert-butylcarbazol-9-yl)-2-(3-fluorophenyl)-3-hydroxy-6-(2,4,4-trimethylpentan-2-yl)phenyl]propane-1,3-diol has a molecular weight of 1317.84 g/mol, XLogP of 24.15, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzyl-1,3-bis[4-(3,6-ditert-butylcarbazol-9-yl)-2-(3-fluorophenyl)-3-hydroxy-6-(2,4,4-trimethylpentan-2-yl)phenyl]propane-1,3-diol is sourced from PubChem (CID 146266863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).