2,7-ditert-butyl-9-[3-[2-[3-[2-[3-(2-tert-butylcarbazol-9-yl)-2-(oxan-2-yloxy)-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenoxy]propoxy]-5-fluoro-3-methylphenyl]-2-(oxan-2-yloxy)-5-(2,4,4-trimethylpentan-2-yl)phenyl]carbazole

C91H112F2N2O6 — CID 118545381

IUPAC2,7-ditert-butyl-9-[3-[2-[3-[2-[3-(2-tert-butylcarbazol-9-yl)-2-(oxan-2-yloxy)-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenoxy]propoxy]-5-fluoro-3-methylphenyl]-2-(oxan-2-yloxy)-5-(2,4,4-trimethylpentan-2-yl)phenyl]carbazole
SMILESCc1cc(F)cc(-c2cc(C(C)(C)CC(C)(C)C)cc(-n3c4ccccc4c4ccc(C(C)(C)C)cc43)c2OC2CCCCO2)c1OCCCOc1c(C)cc(F)cc1-c1cc(C(C)(C)CC(C)(C)C)cc(-n2c3cc(C(C)(C)C)ccc3c3ccc(C(C)(C)C)cc32)c1OC1CCCCO1
InChIInChI=1S/C91H112F2N2O6/c1-56-43-63(92)52-71(69-45-61(90(18,19)54-85(3,4)5)50-77(83(69)100-79-31-24-26-39-96-79)94-73-30-23-22-29-65(73)66-36-33-58(47-74(66)94)87(9,10)11)81(56)98-41-28-42-99-82-57(2)44-64(93)53-72(82)70-46-62(91(20,21)55-86(6,7)8)51-78(84(70)101-80-32-25-27-40-97-80)95-75-48-59(88(12,13)14)34-37-67(75)68-38-35-60(49-76(68)95)89(15,16)17/h22-23,29-30,33-38,43-53,79-80H,24-28,31-32,39-42,54-55H2,1-21H3
InChIKeyLXSRVHXJUUQIMG-UHFFFAOYSA-N
MW1367.90 g/mol
LogP25.09
Rot. Bonds18

About 2,7-ditert-butyl-9-[3-[2-[3-[2-[3-(2-tert-butylcarbazol-9-yl)-2-(oxan-2-yloxy)-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenoxy]propoxy]-5-fluoro-3-methylphenyl]-2-(oxan-2-yloxy)-5-(2,4,4-trimethylpentan-2-yl)phenyl]carbazole

2,7-ditert-butyl-9-[3-[2-[3-[2-[3-(2-tert-butylcarbazol-9-yl)-2-(oxan-2-yloxy)-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenoxy]propoxy]-5-fluoro-3-methylphenyl]-2-(oxan-2-yloxy)-5-(2,4,4-trimethylpentan-2-yl)phenyl]carbazole (PubChem CID 118545381) has the molecular formula C91H112F2N2O6 and a molecular weight of 1367.90 g/mol. Its IUPAC name is 2,7-ditert-butyl-9-[3-[2-[3-[2-[3-(2-tert-butylcarbazol-9-yl)-2-(oxan-2-yloxy)-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenoxy]propoxy]-5-fluoro-3-methylphenyl]-2-(oxan-2-yloxy)-5-(2,4,4-trimethylpentan-2-yl)phenyl]carbazole.

Molecular Properties

Compound Name2,7-ditert-butyl-9-[3-[2-[3-[2-[3-(2-tert-butylcarbazol-9-yl)-2-(oxan-2-yloxy)-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenoxy]propoxy]-5-fluoro-3-methylphenyl]-2-(oxan-2-yloxy)-5-(2,4,4-trimethylpentan-2-yl)phenyl]carbazole
PubChem CID118545381
Molecular FormulaC91H112F2N2O6
Molecular Weight1367.90 g/mol
Exact Mass1366.85
IUPAC Name2,7-ditert-butyl-9-[3-[2-[3-[2-[3-(2-tert-butylcarbazol-9-yl)-2-(oxan-2-yloxy)-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenoxy]propoxy]-5-fluoro-3-methylphenyl]-2-(oxan-2-yloxy)-5-(2,4,4-trimethylpentan-2-yl)phenyl]carbazole
SMILESCc1cc(F)cc(-c2cc(C(C)(C)CC(C)(C)C)cc(-n3c4ccccc4c4ccc(C(C)(C)C)cc43)c2OC2CCCCO2)c1OCCCOc1c(C)cc(F)cc1-c1cc(C(C)(C)CC(C)(C)C)cc(-n2c3cc(C(C)(C)C)ccc3c3ccc(C(C)(C)C)cc32)c1OC1CCCCO1
InChIInChI=1S/C91H112F2N2O6/c1-56-43-63(92)52-71(69-45-61(90(18,19)54-85(3,4)5)50-77(83(69)100-79-31-24-26-39-96-79)94-73-30-23-22-29-65(73)66-36-33-58(47-74(66)94)87(9,10)11)81(56)98-41-28-42-99-82-57(2)44-64(93)53-72(82)70-46-62(91(20,21)55-86(6,7)8)51-78(84(70)101-80-32-25-27-40-97-80)95-75-48-59(88(12,13)14)34-37-67(75)68-38-35-60(49-76(68)95)89(15,16)17/h22-23,29-30,33-38,43-53,79-80H,24-28,31-32,39-42,54-55H2,1-21H3
InChIKeyLXSRVHXJUUQIMG-UHFFFAOYSA-N
XLogP25.09
TPSA65.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms101
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001367.90
LogP ≤ 525.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2,7-ditert-butyl-9-[3-[2-[3-[2-[3-(2-tert-butylcarbazol-9-yl)-2-(oxan-2-yloxy)-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenoxy]propoxy]-5-fluoro-3-methylphenyl]-2-(oxan-2-yloxy)-5-(2,4,4-trimethylpentan-2-yl)phenyl]carbazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,7-ditert-butyl-9-[3-[2-[3-[2-[3-(2-tert-butylcarbazol-9-yl)-2-(oxan-2-yloxy)-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenoxy]propoxy]-5-fluoro-3-methylphenyl]-2-(oxan-2-yloxy)-5-(2,4,4-trimethylpentan-2-yl)phenyl]carbazole?
The IUPAC name of 2,7-ditert-butyl-9-[3-[2-[3-[2-[3-(2-tert-butylcarbazol-9-yl)-2-(oxan-2-yloxy)-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenoxy]propoxy]-5-fluoro-3-methylphenyl]-2-(oxan-2-yloxy)-5-(2,4,4-trimethylpentan-2-yl)phenyl]carbazole (CID 118545381) is 2,7-ditert-butyl-9-[3-[2-[3-[2-[3-(2-tert-butylcarbazol-9-yl)-2-(oxan-2-yloxy)-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenoxy]propoxy]-5-fluoro-3-methylphenyl]-2-(oxan-2-yloxy)-5-(2,4,4-trimethylpentan-2-yl)phenyl]carbazole.
What is the SMILES notation for 2,7-ditert-butyl-9-[3-[2-[3-[2-[3-(2-tert-butylcarbazol-9-yl)-2-(oxan-2-yloxy)-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenoxy]propoxy]-5-fluoro-3-methylphenyl]-2-(oxan-2-yloxy)-5-(2,4,4-trimethylpentan-2-yl)phenyl]carbazole?
The canonical SMILES for 2,7-ditert-butyl-9-[3-[2-[3-[2-[3-(2-tert-butylcarbazol-9-yl)-2-(oxan-2-yloxy)-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenoxy]propoxy]-5-fluoro-3-methylphenyl]-2-(oxan-2-yloxy)-5-(2,4,4-trimethylpentan-2-yl)phenyl]carbazole is Cc1cc(F)cc(-c2cc(C(C)(C)CC(C)(C)C)cc(-n3c4ccccc4c4ccc(C(C)(C)C)cc43)c2OC2CCCCO2)c1OCCCOc1c(C)cc(F)cc1-c1cc(C(C)(C)CC(C)(C)C)cc(-n2c3cc(C(C)(C)C)ccc3c3ccc(C(C)(C)C)cc32)c1OC1CCCCO1.
What is the InChIKey of 2,7-ditert-butyl-9-[3-[2-[3-[2-[3-(2-tert-butylcarbazol-9-yl)-2-(oxan-2-yloxy)-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenoxy]propoxy]-5-fluoro-3-methylphenyl]-2-(oxan-2-yloxy)-5-(2,4,4-trimethylpentan-2-yl)phenyl]carbazole?
The InChIKey is LXSRVHXJUUQIMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C91H112F2N2O6/c1-56-43-63(92)52-71(69-45-61(90(18,19)54-85(3,4)5)50-77(83(69)100-79-31-24-26-39-96-79)94-73-30-23-22-29-65(73)66-36-33-58(47-74(66)94)87(9,10)11)81(56)98-41-28-42-99-82-57(2)44-64(93)53-72(82)70-46-62(91(20,21)55-86(6,7)8)51-78(84(70)101-80-32-25-27-40-97-80)95-75-48-59(88(12,13)14)34-37-67(75)68-38-35-60(49-76(68)95)89(15,16)17/h22-23,29-30,33-38,43-53,79-80H,24-28,31-32,39-42,54-55H2,1-21H3.
What are the key properties of 2,7-ditert-butyl-9-[3-[2-[3-[2-[3-(2-tert-butylcarbazol-9-yl)-2-(oxan-2-yloxy)-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenoxy]propoxy]-5-fluoro-3-methylphenyl]-2-(oxan-2-yloxy)-5-(2,4,4-trimethylpentan-2-yl)phenyl]carbazole?
2,7-ditert-butyl-9-[3-[2-[3-[2-[3-(2-tert-butylcarbazol-9-yl)-2-(oxan-2-yloxy)-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenoxy]propoxy]-5-fluoro-3-methylphenyl]-2-(oxan-2-yloxy)-5-(2,4,4-trimethylpentan-2-yl)phenyl]carbazole has a molecular weight of 1367.90 g/mol, XLogP of 25.09, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-ditert-butyl-9-[3-[2-[3-[2-[3-(2-tert-butylcarbazol-9-yl)-2-(oxan-2-yloxy)-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenoxy]propoxy]-5-fluoro-3-methylphenyl]-2-(oxan-2-yloxy)-5-(2,4,4-trimethylpentan-2-yl)phenyl]carbazole is sourced from PubChem (CID 118545381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).