2-(2,7-ditert-butylcarbazol-9-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol;2,7-ditert-butyl-9-[3-[2-[3-[2-[3-(2,7-ditert-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;5-fluoro-2-[3-(4-fluoro-2-iodo-6-methylphenoxy)propoxy]-1-iodo-3-methylbenzene;methane;palladium;tetrakis(triphenylphosphane)

C225H256BF4I2N3O11P4Pd — CID 161149871

IUPAC2-(2,7-ditert-butylcarbazol-9-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol;2,7-ditert-butyl-9-[3-[2-[3-[2-[3-(2,7-ditert-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;5-fluoro-2-[3-(4-fluoro-2-iodo-6-methylphenoxy)propoxy]-1-iodo-3-methylbenzene;methane;palladium;tetrakis(triphenylphosphane)
SMILESC.CC(C)(C)CC(C)(C)c1cc(B2OC(C)(C)C(C)(C)O2)c(O)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)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.Cc1cc(F)cc(I)c1OCCCOc1c(C)cc(F)cc1I.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C95H120F2N2O6.C40H56BNO3.4C18H15P.C17H16F2I2O2.CH4.Pd/c1-58-44-66(96)54-74(72-46-64(94(21,22)56-88(3,4)5)52-80(86(72)104-82-30-25-27-40-100-82)98-76-48-60(90(9,10)11)32-36-68(76)69-37-33-61(49-77(69)98)91(12,13)14)84(58)102-42-29-43-103-85-59(2)45-67(97)55-75(85)73-47-65(95(23,24)57-89(6,7)8)53-81(87(73)105-83-31-26-28-41-101-83)99-78-50-62(92(15,16)17)34-38-70(78)71-39-35-63(51-79(71)99)93(18,19)20;1-35(2,3)24-38(10,11)27-20-30(41-44-39(12,13)40(14,15)45-41)34(43)33(23-27)42-31-21-25(36(4,5)6)16-18-28(31)29-19-17-26(22-32(29)42)37(7,8)9;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-10-6-12(18)8-14(20)16(10)22-4-3-5-23-17-11(2)7-13(19)9-15(17)21;;/h32-39,44-55,82-83H,25-31,40-43,56-57H2,1-24H3;16-23,43H,24H2,1-15H3;4*1-15H;6-9H,3-5H2,1-2H3;1H4;
InChIKeyUONOIEGXYSFPIV-UHFFFAOYSA-N
MW3749.46 g/mol
LogP56.53
Rot. Bonds40

About 2-(2,7-ditert-butylcarbazol-9-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol;2,7-ditert-butyl-9-[3-[2-[3-[2-[3-(2,7-ditert-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;5-fluoro-2-[3-(4-fluoro-2-iodo-6-methylphenoxy)propoxy]-1-iodo-3-methylbenzene;methane;palladium;tetrakis(triphenylphosphane)

2-(2,7-ditert-butylcarbazol-9-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol;2,7-ditert-butyl-9-[3-[2-[3-[2-[3-(2,7-ditert-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;5-fluoro-2-[3-(4-fluoro-2-iodo-6-methylphenoxy)propoxy]-1-iodo-3-methylbenzene;methane;palladium;tetrakis(triphenylphosphane) (PubChem CID 161149871) has the molecular formula C225H256BF4I2N3O11P4Pd and a molecular weight of 3749.46 g/mol. Its IUPAC name is 2-(2,7-ditert-butylcarbazol-9-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol;2,7-ditert-butyl-9-[3-[2-[3-[2-[3-(2,7-ditert-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;5-fluoro-2-[3-(4-fluoro-2-iodo-6-methylphenoxy)propoxy]-1-iodo-3-methylbenzene;methane;palladium;tetrakis(triphenylphosphane).

Molecular Properties

Compound Name2-(2,7-ditert-butylcarbazol-9-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol;2,7-ditert-butyl-9-[3-[2-[3-[2-[3-(2,7-ditert-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;5-fluoro-2-[3-(4-fluoro-2-iodo-6-methylphenoxy)propoxy]-1-iodo-3-methylbenzene;methane;palladium;tetrakis(triphenylphosphane)
PubChem CID161149871
Molecular FormulaC225H256BF4I2N3O11P4Pd
Molecular Weight3749.46 g/mol
Exact Mass3746.57
IUPAC Name2-(2,7-ditert-butylcarbazol-9-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol;2,7-ditert-butyl-9-[3-[2-[3-[2-[3-(2,7-ditert-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;5-fluoro-2-[3-(4-fluoro-2-iodo-6-methylphenoxy)propoxy]-1-iodo-3-methylbenzene;methane;palladium;tetrakis(triphenylphosphane)
SMILESC.CC(C)(C)CC(C)(C)c1cc(B2OC(C)(C)C(C)(C)O2)c(O)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)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.Cc1cc(F)cc(I)c1OCCCOc1c(C)cc(F)cc1I.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C95H120F2N2O6.C40H56BNO3.4C18H15P.C17H16F2I2O2.CH4.Pd/c1-58-44-66(96)54-74(72-46-64(94(21,22)56-88(3,4)5)52-80(86(72)104-82-30-25-27-40-100-82)98-76-48-60(90(9,10)11)32-36-68(76)69-37-33-61(49-77(69)98)91(12,13)14)84(58)102-42-29-43-103-85-59(2)45-67(97)55-75(85)73-47-65(95(23,24)57-89(6,7)8)53-81(87(73)105-83-31-26-28-41-101-83)99-78-50-62(92(15,16)17)34-38-70(78)71-39-35-63(51-79(71)99)93(18,19)20;1-35(2,3)24-38(10,11)27-20-30(41-44-39(12,13)40(14,15)45-41)34(43)33(23-27)42-31-21-25(36(4,5)6)16-18-28(31)29-19-17-26(22-32(29)42)37(7,8)9;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-10-6-12(18)8-14(20)16(10)22-4-3-5-23-17-11(2)7-13(19)9-15(17)21;;/h32-39,44-55,82-83H,25-31,40-43,56-57H2,1-24H3;16-23,43H,24H2,1-15H3;4*1-15H;6-9H,3-5H2,1-2H3;1H4;
InChIKeyUONOIEGXYSFPIV-UHFFFAOYSA-N
XLogP56.53
TPSA127.32 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds40
Heavy Atoms251
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003749.46
LogP ≤ 556.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 2-(2,7-ditert-butylcarbazol-9-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol;2,7-ditert-butyl-9-[3-[2-[3-[2-[3-(2,7-ditert-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;5-fluoro-2-[3-(4-fluoro-2-iodo-6-methylphenoxy)propoxy]-1-iodo-3-methylbenzene;methane;palladium;tetrakis(triphenylphosphane) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2,7-ditert-butylcarbazol-9-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol;2,7-ditert-butyl-9-[3-[2-[3-[2-[3-(2,7-ditert-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;5-fluoro-2-[3-(4-fluoro-2-iodo-6-methylphenoxy)propoxy]-1-iodo-3-methylbenzene;methane;palladium;tetrakis(triphenylphosphane)?
The IUPAC name of 2-(2,7-ditert-butylcarbazol-9-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol;2,7-ditert-butyl-9-[3-[2-[3-[2-[3-(2,7-ditert-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;5-fluoro-2-[3-(4-fluoro-2-iodo-6-methylphenoxy)propoxy]-1-iodo-3-methylbenzene;methane;palladium;tetrakis(triphenylphosphane) (CID 161149871) is 2-(2,7-ditert-butylcarbazol-9-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol;2,7-ditert-butyl-9-[3-[2-[3-[2-[3-(2,7-ditert-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;5-fluoro-2-[3-(4-fluoro-2-iodo-6-methylphenoxy)propoxy]-1-iodo-3-methylbenzene;methane;palladium;tetrakis(triphenylphosphane).
What is the SMILES notation for 2-(2,7-ditert-butylcarbazol-9-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol;2,7-ditert-butyl-9-[3-[2-[3-[2-[3-(2,7-ditert-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;5-fluoro-2-[3-(4-fluoro-2-iodo-6-methylphenoxy)propoxy]-1-iodo-3-methylbenzene;methane;palladium;tetrakis(triphenylphosphane)?
The canonical SMILES for 2-(2,7-ditert-butylcarbazol-9-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol;2,7-ditert-butyl-9-[3-[2-[3-[2-[3-(2,7-ditert-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;5-fluoro-2-[3-(4-fluoro-2-iodo-6-methylphenoxy)propoxy]-1-iodo-3-methylbenzene;methane;palladium;tetrakis(triphenylphosphane) is C.CC(C)(C)CC(C)(C)c1cc(B2OC(C)(C)C(C)(C)O2)c(O)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)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.Cc1cc(F)cc(I)c1OCCCOc1c(C)cc(F)cc1I.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-(2,7-ditert-butylcarbazol-9-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol;2,7-ditert-butyl-9-[3-[2-[3-[2-[3-(2,7-ditert-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;5-fluoro-2-[3-(4-fluoro-2-iodo-6-methylphenoxy)propoxy]-1-iodo-3-methylbenzene;methane;palladium;tetrakis(triphenylphosphane)?
The InChIKey is UONOIEGXYSFPIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C95H120F2N2O6.C40H56BNO3.4C18H15P.C17H16F2I2O2.CH4.Pd/c1-58-44-66(96)54-74(72-46-64(94(21,22)56-88(3,4)5)52-80(86(72)104-82-30-25-27-40-100-82)98-76-48-60(90(9,10)11)32-36-68(76)69-37-33-61(49-77(69)98)91(12,13)14)84(58)102-42-29-43-103-85-59(2)45-67(97)55-75(85)73-47-65(95(23,24)57-89(6,7)8)53-81(87(73)105-83-31-26-28-41-101-83)99-78-50-62(92(15,16)17)34-38-70(78)71-39-35-63(51-79(71)99)93(18,19)20;1-35(2,3)24-38(10,11)27-20-30(41-44-39(12,13)40(14,15)45-41)34(43)33(23-27)42-31-21-25(36(4,5)6)16-18-28(31)29-19-17-26(22-32(29)42)37(7,8)9;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-10-6-12(18)8-14(20)16(10)22-4-3-5-23-17-11(2)7-13(19)9-15(17)21;;/h32-39,44-55,82-83H,25-31,40-43,56-57H2,1-24H3;16-23,43H,24H2,1-15H3;4*1-15H;6-9H,3-5H2,1-2H3;1H4;.
What are the key properties of 2-(2,7-ditert-butylcarbazol-9-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol;2,7-ditert-butyl-9-[3-[2-[3-[2-[3-(2,7-ditert-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;5-fluoro-2-[3-(4-fluoro-2-iodo-6-methylphenoxy)propoxy]-1-iodo-3-methylbenzene;methane;palladium;tetrakis(triphenylphosphane)?
2-(2,7-ditert-butylcarbazol-9-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol;2,7-ditert-butyl-9-[3-[2-[3-[2-[3-(2,7-ditert-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;5-fluoro-2-[3-(4-fluoro-2-iodo-6-methylphenoxy)propoxy]-1-iodo-3-methylbenzene;methane;palladium;tetrakis(triphenylphosphane) has a molecular weight of 3749.46 g/mol, XLogP of 56.53, 40 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,7-ditert-butylcarbazol-9-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol;2,7-ditert-butyl-9-[3-[2-[3-[2-[3-(2,7-ditert-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;5-fluoro-2-[3-(4-fluoro-2-iodo-6-methylphenoxy)propoxy]-1-iodo-3-methylbenzene;methane;palladium;tetrakis(triphenylphosphane) is sourced from PubChem (CID 161149871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).