2-(2,7-ditert-butylcarbazol-9-yl)-6-[2-[3-[2-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4,6-difluorophenoxy]propoxy]-5-fluoro-3-methylphenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;2,7-ditert-butyl-9-[2-(oxan-2-yloxy)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]carbazole;1,5-difluoro-2-[3-(4-fluoro-2-iodo-6-methylphenoxy)propoxy]-3-iodobenzene

C145H178BF6I2N3O10 — CID 157466428

IUPAC2-(2,7-ditert-butylcarbazol-9-yl)-6-[2-[3-[2-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4,6-difluorophenoxy]propoxy]-5-fluoro-3-methylphenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;2,7-ditert-butyl-9-[2-(oxan-2-yloxy)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]carbazole;1,5-difluoro-2-[3-(4-fluoro-2-iodo-6-methylphenoxy)propoxy]-3-iodobenzene
SMILESCC(C)(C)CC(C)(C)c1cc(B2OC(C)(C)C(C)(C)O2)c(OC2CCCCO2)c(-n2c3cc(C(C)(C)C)ccc3c3ccc(C(C)(C)C)cc32)c1.Cc1cc(F)cc(-c2cc(C(C)(C)CC(C)(C)C)cc(-n3c4cc(C(C)(C)C)ccc4c4ccc(C(C)(C)C)cc43)c2O)c1OCCCOc1c(F)cc(F)cc1-c1cc(C(C)(C)CC(C)(C)C)cc(-n2c3cc(C(C)(C)C)ccc3c3ccc(C(C)(C)C)cc32)c1O.Cc1cc(F)cc(I)c1OCCCOc1c(F)cc(F)cc1I
InChIInChI=1S/C84H101F3N2O4.C45H64BNO4.C16H13F3I2O2/c1-49-35-56(85)44-64(62-36-54(83(20,21)47-77(2,3)4)42-71(73(62)90)88-67-38-50(79(8,9)10)25-29-58(67)59-30-26-51(39-68(59)88)80(11,12)13)75(49)92-33-24-34-93-76-65(45-57(86)46-66(76)87)63-37-55(84(22,23)48-78(5,6)7)43-72(74(63)91)89-69-40-52(81(14,15)16)27-31-60(69)61-32-28-53(41-70(61)89)82(17,18)19;1-40(2,3)28-43(10,11)31-24-34(46-50-44(12,13)45(14,15)51-46)39(49-38-18-16-17-23-48-38)37(27-31)47-35-25-29(41(4,5)6)19-21-32(35)33-22-20-30(26-36(33)47)42(7,8)9;1-9-5-10(17)7-13(20)15(9)22-3-2-4-23-16-12(19)6-11(18)8-14(16)21/h25-32,35-46,90-91H,24,33-34,47-48H2,1-23H3;19-22,24-27,38H,16-18,23,28H2,1-15H3;5-8H,2-4H2,1H3
InChIKeyBUNNCLUPEXJOHR-UHFFFAOYSA-N
MW2501.64 g/mol
LogP40.58
Rot. Bonds26

About 2-(2,7-ditert-butylcarbazol-9-yl)-6-[2-[3-[2-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4,6-difluorophenoxy]propoxy]-5-fluoro-3-methylphenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;2,7-ditert-butyl-9-[2-(oxan-2-yloxy)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]carbazole;1,5-difluoro-2-[3-(4-fluoro-2-iodo-6-methylphenoxy)propoxy]-3-iodobenzene

2-(2,7-ditert-butylcarbazol-9-yl)-6-[2-[3-[2-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4,6-difluorophenoxy]propoxy]-5-fluoro-3-methylphenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;2,7-ditert-butyl-9-[2-(oxan-2-yloxy)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]carbazole;1,5-difluoro-2-[3-(4-fluoro-2-iodo-6-methylphenoxy)propoxy]-3-iodobenzene (PubChem CID 157466428) has the molecular formula C145H178BF6I2N3O10 and a molecular weight of 2501.64 g/mol. Its IUPAC name is 2-(2,7-ditert-butylcarbazol-9-yl)-6-[2-[3-[2-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4,6-difluorophenoxy]propoxy]-5-fluoro-3-methylphenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;2,7-ditert-butyl-9-[2-(oxan-2-yloxy)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]carbazole;1,5-difluoro-2-[3-(4-fluoro-2-iodo-6-methylphenoxy)propoxy]-3-iodobenzene.

Molecular Properties

Compound Name2-(2,7-ditert-butylcarbazol-9-yl)-6-[2-[3-[2-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4,6-difluorophenoxy]propoxy]-5-fluoro-3-methylphenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;2,7-ditert-butyl-9-[2-(oxan-2-yloxy)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]carbazole;1,5-difluoro-2-[3-(4-fluoro-2-iodo-6-methylphenoxy)propoxy]-3-iodobenzene
PubChem CID157466428
Molecular FormulaC145H178BF6I2N3O10
Molecular Weight2501.64 g/mol
Exact Mass2500.16
IUPAC Name2-(2,7-ditert-butylcarbazol-9-yl)-6-[2-[3-[2-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4,6-difluorophenoxy]propoxy]-5-fluoro-3-methylphenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;2,7-ditert-butyl-9-[2-(oxan-2-yloxy)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]carbazole;1,5-difluoro-2-[3-(4-fluoro-2-iodo-6-methylphenoxy)propoxy]-3-iodobenzene
SMILESCC(C)(C)CC(C)(C)c1cc(B2OC(C)(C)C(C)(C)O2)c(OC2CCCCO2)c(-n2c3cc(C(C)(C)C)ccc3c3ccc(C(C)(C)C)cc32)c1.Cc1cc(F)cc(-c2cc(C(C)(C)CC(C)(C)C)cc(-n3c4cc(C(C)(C)C)ccc4c4ccc(C(C)(C)C)cc43)c2O)c1OCCCOc1c(F)cc(F)cc1-c1cc(C(C)(C)CC(C)(C)C)cc(-n2c3cc(C(C)(C)C)ccc3c3ccc(C(C)(C)C)cc32)c1O.Cc1cc(F)cc(I)c1OCCCOc1c(F)cc(F)cc1I
InChIInChI=1S/C84H101F3N2O4.C45H64BNO4.C16H13F3I2O2/c1-49-35-56(85)44-64(62-36-54(83(20,21)47-77(2,3)4)42-71(73(62)90)88-67-38-50(79(8,9)10)25-29-58(67)59-30-26-51(39-68(59)88)80(11,12)13)75(49)92-33-24-34-93-76-65(45-57(86)46-66(76)87)63-37-55(84(22,23)48-78(5,6)7)43-72(74(63)91)89-69-40-52(81(14,15)16)27-31-60(69)61-32-28-53(41-70(61)89)82(17,18)19;1-40(2,3)28-43(10,11)31-24-34(46-50-44(12,13)45(14,15)51-46)39(49-38-18-16-17-23-48-38)37(27-31)47-35-25-29(41(4,5)6)19-21-32(35)33-22-20-30(26-36(33)47)42(7,8)9;1-9-5-10(17)7-13(20)15(9)22-3-2-4-23-16-12(19)6-11(18)8-14(16)21/h25-32,35-46,90-91H,24,33-34,47-48H2,1-23H3;19-22,24-27,38H,16-18,23,28H2,1-15H3;5-8H,2-4H2,1H3
InChIKeyBUNNCLUPEXJOHR-UHFFFAOYSA-N
XLogP40.58
TPSA129.09 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds26
Heavy Atoms167
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002501.64
LogP ≤ 540.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 2-(2,7-ditert-butylcarbazol-9-yl)-6-[2-[3-[2-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4,6-difluorophenoxy]propoxy]-5-fluoro-3-methylphenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;2,7-ditert-butyl-9-[2-(oxan-2-yloxy)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]carbazole;1,5-difluoro-2-[3-(4-fluoro-2-iodo-6-methylphenoxy)propoxy]-3-iodobenzene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2,7-ditert-butylcarbazol-9-yl)-6-[2-[3-[2-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4,6-difluorophenoxy]propoxy]-5-fluoro-3-methylphenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;2,7-ditert-butyl-9-[2-(oxan-2-yloxy)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]carbazole;1,5-difluoro-2-[3-(4-fluoro-2-iodo-6-methylphenoxy)propoxy]-3-iodobenzene?
The IUPAC name of 2-(2,7-ditert-butylcarbazol-9-yl)-6-[2-[3-[2-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4,6-difluorophenoxy]propoxy]-5-fluoro-3-methylphenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;2,7-ditert-butyl-9-[2-(oxan-2-yloxy)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]carbazole;1,5-difluoro-2-[3-(4-fluoro-2-iodo-6-methylphenoxy)propoxy]-3-iodobenzene (CID 157466428) is 2-(2,7-ditert-butylcarbazol-9-yl)-6-[2-[3-[2-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4,6-difluorophenoxy]propoxy]-5-fluoro-3-methylphenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;2,7-ditert-butyl-9-[2-(oxan-2-yloxy)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]carbazole;1,5-difluoro-2-[3-(4-fluoro-2-iodo-6-methylphenoxy)propoxy]-3-iodobenzene.
What is the SMILES notation for 2-(2,7-ditert-butylcarbazol-9-yl)-6-[2-[3-[2-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4,6-difluorophenoxy]propoxy]-5-fluoro-3-methylphenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;2,7-ditert-butyl-9-[2-(oxan-2-yloxy)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]carbazole;1,5-difluoro-2-[3-(4-fluoro-2-iodo-6-methylphenoxy)propoxy]-3-iodobenzene?
The canonical SMILES for 2-(2,7-ditert-butylcarbazol-9-yl)-6-[2-[3-[2-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4,6-difluorophenoxy]propoxy]-5-fluoro-3-methylphenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;2,7-ditert-butyl-9-[2-(oxan-2-yloxy)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]carbazole;1,5-difluoro-2-[3-(4-fluoro-2-iodo-6-methylphenoxy)propoxy]-3-iodobenzene is CC(C)(C)CC(C)(C)c1cc(B2OC(C)(C)C(C)(C)O2)c(OC2CCCCO2)c(-n2c3cc(C(C)(C)C)ccc3c3ccc(C(C)(C)C)cc32)c1.Cc1cc(F)cc(-c2cc(C(C)(C)CC(C)(C)C)cc(-n3c4cc(C(C)(C)C)ccc4c4ccc(C(C)(C)C)cc43)c2O)c1OCCCOc1c(F)cc(F)cc1-c1cc(C(C)(C)CC(C)(C)C)cc(-n2c3cc(C(C)(C)C)ccc3c3ccc(C(C)(C)C)cc32)c1O.Cc1cc(F)cc(I)c1OCCCOc1c(F)cc(F)cc1I.
What is the InChIKey of 2-(2,7-ditert-butylcarbazol-9-yl)-6-[2-[3-[2-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4,6-difluorophenoxy]propoxy]-5-fluoro-3-methylphenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;2,7-ditert-butyl-9-[2-(oxan-2-yloxy)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]carbazole;1,5-difluoro-2-[3-(4-fluoro-2-iodo-6-methylphenoxy)propoxy]-3-iodobenzene?
The InChIKey is BUNNCLUPEXJOHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H101F3N2O4.C45H64BNO4.C16H13F3I2O2/c1-49-35-56(85)44-64(62-36-54(83(20,21)47-77(2,3)4)42-71(73(62)90)88-67-38-50(79(8,9)10)25-29-58(67)59-30-26-51(39-68(59)88)80(11,12)13)75(49)92-33-24-34-93-76-65(45-57(86)46-66(76)87)63-37-55(84(22,23)48-78(5,6)7)43-72(74(63)91)89-69-40-52(81(14,15)16)27-31-60(69)61-32-28-53(41-70(61)89)82(17,18)19;1-40(2,3)28-43(10,11)31-24-34(46-50-44(12,13)45(14,15)51-46)39(49-38-18-16-17-23-48-38)37(27-31)47-35-25-29(41(4,5)6)19-21-32(35)33-22-20-30(26-36(33)47)42(7,8)9;1-9-5-10(17)7-13(20)15(9)22-3-2-4-23-16-12(19)6-11(18)8-14(16)21/h25-32,35-46,90-91H,24,33-34,47-48H2,1-23H3;19-22,24-27,38H,16-18,23,28H2,1-15H3;5-8H,2-4H2,1H3.
What are the key properties of 2-(2,7-ditert-butylcarbazol-9-yl)-6-[2-[3-[2-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4,6-difluorophenoxy]propoxy]-5-fluoro-3-methylphenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;2,7-ditert-butyl-9-[2-(oxan-2-yloxy)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]carbazole;1,5-difluoro-2-[3-(4-fluoro-2-iodo-6-methylphenoxy)propoxy]-3-iodobenzene?
2-(2,7-ditert-butylcarbazol-9-yl)-6-[2-[3-[2-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4,6-difluorophenoxy]propoxy]-5-fluoro-3-methylphenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;2,7-ditert-butyl-9-[2-(oxan-2-yloxy)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]carbazole;1,5-difluoro-2-[3-(4-fluoro-2-iodo-6-methylphenoxy)propoxy]-3-iodobenzene has a molecular weight of 2501.64 g/mol, XLogP of 40.58, 26 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,7-ditert-butylcarbazol-9-yl)-6-[2-[3-[2-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4,6-difluorophenoxy]propoxy]-5-fluoro-3-methylphenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;2,7-ditert-butyl-9-[2-(oxan-2-yloxy)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]carbazole;1,5-difluoro-2-[3-(4-fluoro-2-iodo-6-methylphenoxy)propoxy]-3-iodobenzene is sourced from PubChem (CID 157466428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).