2-(2,7-ditert-butylcarbazol-9-yl)-6-[4-[3-[[3-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-1-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl]oxy]propoxy]-1-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol

C95H122N2O4 — CID 140883403

About 2-(2,7-ditert-butylcarbazol-9-yl)-6-[4-[3-[[3-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-1-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl]oxy]propoxy]-1-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol

2-(2,7-ditert-butylcarbazol-9-yl)-6-[4-[3-[[3-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-1-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl]oxy]propoxy]-1-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol (PubChem CID 140883403) has the molecular formula C95H122N2O4 and a molecular weight of 1356.03 g/mol. Its IUPAC name is 2-(2,7-ditert-butylcarbazol-9-yl)-6-[4-[3-[[3-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-1-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl]oxy]propoxy]-1-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol.

Molecular Properties

• Compound Name: 2-(2,7-ditert-butylcarbazol-9-yl)-6-[4-[3-[[3-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-1-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl]oxy]propoxy]-1-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol
• PubChem CID: 140883403
• Molecular Formula: C95H122N2O4
• Molecular Weight: 1356.03 g/mol
• Exact Mass: 1354.94
• IUPAC Name: 2-(2,7-ditert-butylcarbazol-9-yl)-6-[4-[3-[[3-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-1-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl]oxy]propoxy]-1-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-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)c3c2CCCCC3)c2c1CCCCC2
• InChI: InChI=1S/C95H122N2O4/c1-58-46-76(74-48-64(94(21,22)56-88(3,4)5)54-82(84(74)98)96-78-50-60(90(9,10)11)36-40-68(78)69-41-37-61(51-79(69)96)91(12,13)14)86(72-34-29-25-27-32-66(58)72)100-44-31-45-101-87-73-35-30-26-28-33-67(73)59(2)47-77(87)75-49-65(95(23,24)57-89(6,7)8)55-83(85(75)99)97-80-52-62(92(15,16)17)38-42-70(80)71-43-39-63(53-81(71)97)93(18,19)20/h36-43,46-55,98-99H,25-35,44-45,56-57H2,1-24H3
• InChIKey: JTLOEQQEEZPYEI-UHFFFAOYSA-N
• XLogP: 26.25
• TPSA: 68.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1356.03
LogP ≤ 5	26.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[4-[3-[[3-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-1-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl]oxy]propoxy]-1-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol?

The IUPAC name of 2-(2,7-ditert-butylcarbazol-9-yl)-6-[4-[3-[[3-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-1-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl]oxy]propoxy]-1-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol (CID 140883403) is 2-(2,7-ditert-butylcarbazol-9-yl)-6-[4-[3-[[3-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-1-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl]oxy]propoxy]-1-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol.

What is the SMILES notation for 2-(2,7-ditert-butylcarbazol-9-yl)-6-[4-[3-[[3-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-1-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl]oxy]propoxy]-1-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol?

The canonical SMILES for 2-(2,7-ditert-butylcarbazol-9-yl)-6-[4-[3-[[3-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-1-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl]oxy]propoxy]-1-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-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)c3c2CCCCC3)c2c1CCCCC2.

What is the InChIKey of 2-(2,7-ditert-butylcarbazol-9-yl)-6-[4-[3-[[3-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-1-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl]oxy]propoxy]-1-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol?

The InChIKey is JTLOEQQEEZPYEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C95H122N2O4/c1-58-46-76(74-48-64(94(21,22)56-88(3,4)5)54-82(84(74)98)96-78-50-60(90(9,10)11)36-40-68(78)69-41-37-61(51-79(69)96)91(12,13)14)86(72-34-29-25-27-32-66(58)72)100-44-31-45-101-87-73-35-30-26-28-33-67(73)59(2)47-77(87)75-49-65(95(23,24)57-89(6,7)8)55-83(85(75)99)97-80-52-62(92(15,16)17)38-42-70(80)71-43-39-63(53-81(71)97)93(18,19)20/h36-43,46-55,98-99H,25-35,44-45,56-57H2,1-24H3.

What are the key properties of 2-(2,7-ditert-butylcarbazol-9-yl)-6-[4-[3-[[3-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-1-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl]oxy]propoxy]-1-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol?

2-(2,7-ditert-butylcarbazol-9-yl)-6-[4-[3-[[3-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-1-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl]oxy]propoxy]-1-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol has a molecular weight of 1356.03 g/mol, XLogP of 26.25, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,7-ditert-butylcarbazol-9-yl)-6-[4-[3-[[3-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-1-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl]oxy]propoxy]-1-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol is sourced from PubChem (CID 140883403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).