2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[5-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4,6-difluorophenyl]pentyl]-3,5-difluorophenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol

C85H102F4N2O2 — CID 156794259

About 2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[5-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4,6-difluorophenyl]pentyl]-3,5-difluorophenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol

2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[5-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4,6-difluorophenyl]pentyl]-3,5-difluorophenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol (PubChem CID 156794259) has the molecular formula C85H102F4N2O2 and a molecular weight of 1259.75 g/mol. Its IUPAC name is 2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[5-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4,6-difluorophenyl]pentyl]-3,5-difluorophenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol.

Molecular Properties

• Compound Name: 2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[5-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4,6-difluorophenyl]pentyl]-3,5-difluorophenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol
• PubChem CID: 156794259
• Molecular Formula: C85H102F4N2O2
• Molecular Weight: 1259.75 g/mol
• Exact Mass: 1258.79
• IUPAC Name: 2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[5-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4,6-difluorophenyl]pentyl]-3,5-difluorophenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol
• SMILES: CC(C)(C)CC(C)(C)c1cc(-c2cc(F)cc(F)c2CCCCCc2c(F)cc(F)cc2-c2cc(C(C)(C)CC(C)(C)C)cc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)c2O)c(O)c(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c1
• InChI: InChI=1S/C85H102F4N2O2/c1-78(2,3)48-84(19,20)54-40-66(76(92)74(42-54)90-70-32-28-50(80(7,8)9)36-62(70)63-37-51(81(10,11)12)29-33-71(63)90)60-44-56(86)46-68(88)58(60)26-24-23-25-27-59-61(45-57(87)47-69(59)89)67-41-55(85(21,22)49-79(4,5)6)43-75(77(67)93)91-72-34-30-52(82(13,14)15)38-64(72)65-39-53(83(16,17)18)31-35-73(65)91/h28-47,92-93H,23-27,48-49H2,1-22H3
• InChIKey: GOKSZXMHPJMIOY-UHFFFAOYSA-N
• XLogP: 24.76
• TPSA: 50.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1259.75
LogP ≤ 5	24.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[5-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4,6-difluorophenyl]pentyl]-3,5-difluorophenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol?

The IUPAC name of 2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[5-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4,6-difluorophenyl]pentyl]-3,5-difluorophenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol (CID 156794259) is 2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[5-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4,6-difluorophenyl]pentyl]-3,5-difluorophenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol.

What is the SMILES notation for 2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[5-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4,6-difluorophenyl]pentyl]-3,5-difluorophenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol?

The canonical SMILES for 2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[5-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4,6-difluorophenyl]pentyl]-3,5-difluorophenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol is CC(C)(C)CC(C)(C)c1cc(-c2cc(F)cc(F)c2CCCCCc2c(F)cc(F)cc2-c2cc(C(C)(C)CC(C)(C)C)cc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)c2O)c(O)c(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c1.

What is the InChIKey of 2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[5-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4,6-difluorophenyl]pentyl]-3,5-difluorophenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol?

The InChIKey is GOKSZXMHPJMIOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C85H102F4N2O2/c1-78(2,3)48-84(19,20)54-40-66(76(92)74(42-54)90-70-32-28-50(80(7,8)9)36-62(70)63-37-51(81(10,11)12)29-33-71(63)90)60-44-56(86)46-68(88)58(60)26-24-23-25-27-59-61(45-57(87)47-69(59)89)67-41-55(85(21,22)49-79(4,5)6)43-75(77(67)93)91-72-34-30-52(82(13,14)15)38-64(72)65-39-53(83(16,17)18)31-35-73(65)91/h28-47,92-93H,23-27,48-49H2,1-22H3.

What are the key properties of 2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[5-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4,6-difluorophenyl]pentyl]-3,5-difluorophenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol?

2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[5-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4,6-difluorophenyl]pentyl]-3,5-difluorophenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol has a molecular weight of 1259.75 g/mol, XLogP of 24.76, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[5-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4,6-difluorophenyl]pentyl]-3,5-difluorophenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol is sourced from PubChem (CID 156794259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).