2-(2,7-ditert-butylcarbazol-9-yl)-6-[7-[3-[[6-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methyl-1-benzothiophen-7-yl]oxy]propoxy]-4-methyl-1-benzothiophen-6-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol

C89H106N2O4S2 — CID 140883436

About 2-(2,7-ditert-butylcarbazol-9-yl)-6-[7-[3-[[6-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methyl-1-benzothiophen-7-yl]oxy]propoxy]-4-methyl-1-benzothiophen-6-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol

2-(2,7-ditert-butylcarbazol-9-yl)-6-[7-[3-[[6-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methyl-1-benzothiophen-7-yl]oxy]propoxy]-4-methyl-1-benzothiophen-6-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol (PubChem CID 140883436) has the molecular formula C89H106N2O4S2 and a molecular weight of 1331.97 g/mol. Its IUPAC name is 2-(2,7-ditert-butylcarbazol-9-yl)-6-[7-[3-[[6-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methyl-1-benzothiophen-7-yl]oxy]propoxy]-4-methyl-1-benzothiophen-6-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol.

Molecular Properties

• Compound Name: 2-(2,7-ditert-butylcarbazol-9-yl)-6-[7-[3-[[6-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methyl-1-benzothiophen-7-yl]oxy]propoxy]-4-methyl-1-benzothiophen-6-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol
• PubChem CID: 140883436
• Molecular Formula: C89H106N2O4S2
• Molecular Weight: 1331.97 g/mol
• Exact Mass: 1330.76
• IUPAC Name: 2-(2,7-ditert-butylcarbazol-9-yl)-6-[7-[3-[[6-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methyl-1-benzothiophen-7-yl]oxy]propoxy]-4-methyl-1-benzothiophen-6-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol
• SMILES: Cc1cc(-c2cc(C(C)(C)CC(C)(C)C)cc(-n3c4cc(C(C)(C)C)ccc4c4ccc(C(C)(C)C)cc43)c2O)c(OCCCOc2c(-c3cc(C(C)(C)CC(C)(C)C)cc(-n4c5cc(C(C)(C)C)ccc5c5ccc(C(C)(C)C)cc54)c3O)cc(C)c3ccsc23)c2sccc12
• InChI: InChI=1S/C89H106N2O4S2/c1-52-40-68(66-42-58(88(21,22)50-82(3,4)5)48-74(76(66)92)90-70-44-54(84(9,10)11)26-30-62(70)63-31-27-55(45-71(63)90)85(12,13)14)78(80-60(52)34-38-96-80)94-36-25-37-95-79-69(41-53(2)61-35-39-97-81(61)79)67-43-59(89(23,24)51-83(6,7)8)49-75(77(67)93)91-72-46-56(86(15,16)17)28-32-64(72)65-33-29-57(47-73(65)91)87(18,19)20/h26-35,38-49,92-93H,25,36-37,50-51H2,1-24H3
• InChIKey: GXPLRANONVCLHR-UHFFFAOYSA-N
• XLogP: 26.14
• TPSA: 68.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1331.97
LogP ≤ 5	26.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2,7-ditert-butylcarbazol-9-yl)-6-[7-[3-[[6-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methyl-1-benzothiophen-7-yl]oxy]propoxy]-4-methyl-1-benzothiophen-6-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol?

The IUPAC name of 2-(2,7-ditert-butylcarbazol-9-yl)-6-[7-[3-[[6-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methyl-1-benzothiophen-7-yl]oxy]propoxy]-4-methyl-1-benzothiophen-6-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol (CID 140883436) is 2-(2,7-ditert-butylcarbazol-9-yl)-6-[7-[3-[[6-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methyl-1-benzothiophen-7-yl]oxy]propoxy]-4-methyl-1-benzothiophen-6-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol.

What is the SMILES notation for 2-(2,7-ditert-butylcarbazol-9-yl)-6-[7-[3-[[6-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methyl-1-benzothiophen-7-yl]oxy]propoxy]-4-methyl-1-benzothiophen-6-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol?

The canonical SMILES for 2-(2,7-ditert-butylcarbazol-9-yl)-6-[7-[3-[[6-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methyl-1-benzothiophen-7-yl]oxy]propoxy]-4-methyl-1-benzothiophen-6-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol is Cc1cc(-c2cc(C(C)(C)CC(C)(C)C)cc(-n3c4cc(C(C)(C)C)ccc4c4ccc(C(C)(C)C)cc43)c2O)c(OCCCOc2c(-c3cc(C(C)(C)CC(C)(C)C)cc(-n4c5cc(C(C)(C)C)ccc5c5ccc(C(C)(C)C)cc54)c3O)cc(C)c3ccsc23)c2sccc12.

What is the InChIKey of 2-(2,7-ditert-butylcarbazol-9-yl)-6-[7-[3-[[6-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methyl-1-benzothiophen-7-yl]oxy]propoxy]-4-methyl-1-benzothiophen-6-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol?

The InChIKey is GXPLRANONVCLHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C89H106N2O4S2/c1-52-40-68(66-42-58(88(21,22)50-82(3,4)5)48-74(76(66)92)90-70-44-54(84(9,10)11)26-30-62(70)63-31-27-55(45-71(63)90)85(12,13)14)78(80-60(52)34-38-96-80)94-36-25-37-95-79-69(41-53(2)61-35-39-97-81(61)79)67-43-59(89(23,24)51-83(6,7)8)49-75(77(67)93)91-72-46-56(86(15,16)17)28-32-64(72)65-33-29-57(47-73(65)91)87(18,19)20/h26-35,38-49,92-93H,25,36-37,50-51H2,1-24H3.

What are the key properties of 2-(2,7-ditert-butylcarbazol-9-yl)-6-[7-[3-[[6-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methyl-1-benzothiophen-7-yl]oxy]propoxy]-4-methyl-1-benzothiophen-6-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol?

2-(2,7-ditert-butylcarbazol-9-yl)-6-[7-[3-[[6-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methyl-1-benzothiophen-7-yl]oxy]propoxy]-4-methyl-1-benzothiophen-6-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol has a molecular weight of 1331.97 g/mol, XLogP of 26.14, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,7-ditert-butylcarbazol-9-yl)-6-[7-[3-[[6-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methyl-1-benzothiophen-7-yl]oxy]propoxy]-4-methyl-1-benzothiophen-6-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol is sourced from PubChem (CID 140883436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).