2-carbazol-9-yl-6-[3-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)-2-(2-ethoxyethoxy)-5-methylphenyl]-4-methylphenol;[3-carbazol-9-yl-2-(methoxymethoxy)-5-methylphenyl]boronic acid;1,3-dibromo-2-(2-ethoxyethoxy)-5-methylbenzene;1-methyliodanuidylpropane

C85H86BBr2IN3O10- — CID 159545891

IUPAC2-carbazol-9-yl-6-[3-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)-2-(2-ethoxyethoxy)-5-methylphenyl]-4-methylphenol;[3-carbazol-9-yl-2-(methoxymethoxy)-5-methylphenyl]boronic acid;1,3-dibromo-2-(2-ethoxyethoxy)-5-methylbenzene;1-methyliodanuidylpropane
SMILESCCC[I-]C.CCOCCOc1c(-c2cc(C)cc(-n3c4ccccc4c4ccccc43)c2O)cc(C)cc1-c1cc(C)cc(-n2c3ccccc3c3ccccc32)c1O.CCOCCOc1c(Br)cc(C)cc1Br.COCOc1c(B(O)O)cc(C)cc1-n1c2ccccc2c2ccccc21
InChIInChI=1S/C49H42N2O4.C21H20BNO4.C11H14Br2O2.C4H10I/c1-5-54-22-23-55-49-39(37-24-31(3)28-45(47(37)52)50-41-18-10-6-14-33(41)34-15-7-11-19-42(34)50)26-30(2)27-40(49)38-25-32(4)29-46(48(38)53)51-43-20-12-8-16-35(43)36-17-9-13-21-44(36)51;1-14-11-17(22(24)25)21(27-13-26-2)20(12-14)23-18-9-5-3-7-15(18)16-8-4-6-10-19(16)23;1-3-14-4-5-15-11-9(12)6-8(2)7-10(11)13;1-3-4-5-2/h6-21,24-29,52-53H,5,22-23H2,1-4H3;3-12,24-25H,13H2,1-2H3;6-7H,3-5H2,1-2H3;3-4H2,1-2H3/q;;;-1
InChIKeyPOXVFGQCHSKSRH-UHFFFAOYSA-N
MW1607.16 g/mol
LogP16.77
Rot. Bonds21

About 2-carbazol-9-yl-6-[3-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)-2-(2-ethoxyethoxy)-5-methylphenyl]-4-methylphenol;[3-carbazol-9-yl-2-(methoxymethoxy)-5-methylphenyl]boronic acid;1,3-dibromo-2-(2-ethoxyethoxy)-5-methylbenzene;1-methyliodanuidylpropane

2-carbazol-9-yl-6-[3-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)-2-(2-ethoxyethoxy)-5-methylphenyl]-4-methylphenol;[3-carbazol-9-yl-2-(methoxymethoxy)-5-methylphenyl]boronic acid;1,3-dibromo-2-(2-ethoxyethoxy)-5-methylbenzene;1-methyliodanuidylpropane (PubChem CID 159545891) has the molecular formula C85H86BBr2IN3O10- and a molecular weight of 1607.16 g/mol. Its IUPAC name is 2-carbazol-9-yl-6-[3-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)-2-(2-ethoxyethoxy)-5-methylphenyl]-4-methylphenol;[3-carbazol-9-yl-2-(methoxymethoxy)-5-methylphenyl]boronic acid;1,3-dibromo-2-(2-ethoxyethoxy)-5-methylbenzene;1-methyliodanuidylpropane.

Molecular Properties

Compound Name2-carbazol-9-yl-6-[3-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)-2-(2-ethoxyethoxy)-5-methylphenyl]-4-methylphenol;[3-carbazol-9-yl-2-(methoxymethoxy)-5-methylphenyl]boronic acid;1,3-dibromo-2-(2-ethoxyethoxy)-5-methylbenzene;1-methyliodanuidylpropane
PubChem CID159545891
Molecular FormulaC85H86BBr2IN3O10-
Molecular Weight1607.16 g/mol
Exact Mass1604.38
IUPAC Name2-carbazol-9-yl-6-[3-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)-2-(2-ethoxyethoxy)-5-methylphenyl]-4-methylphenol;[3-carbazol-9-yl-2-(methoxymethoxy)-5-methylphenyl]boronic acid;1,3-dibromo-2-(2-ethoxyethoxy)-5-methylbenzene;1-methyliodanuidylpropane
SMILESCCC[I-]C.CCOCCOc1c(-c2cc(C)cc(-n3c4ccccc4c4ccccc43)c2O)cc(C)cc1-c1cc(C)cc(-n2c3ccccc3c3ccccc32)c1O.CCOCCOc1c(Br)cc(C)cc1Br.COCOc1c(B(O)O)cc(C)cc1-n1c2ccccc2c2ccccc21
InChIInChI=1S/C49H42N2O4.C21H20BNO4.C11H14Br2O2.C4H10I/c1-5-54-22-23-55-49-39(37-24-31(3)28-45(47(37)52)50-41-18-10-6-14-33(41)34-15-7-11-19-42(34)50)26-30(2)27-40(49)38-25-32(4)29-46(48(38)53)51-43-20-12-8-16-35(43)36-17-9-13-21-44(36)51;1-14-11-17(22(24)25)21(27-13-26-2)20(12-14)23-18-9-5-3-7-15(18)16-8-4-6-10-19(16)23;1-3-14-4-5-15-11-9(12)6-8(2)7-10(11)13;1-3-4-5-2/h6-21,24-29,52-53H,5,22-23H2,1-4H3;3-12,24-25H,13H2,1-2H3;6-7H,3-5H2,1-2H3;3-4H2,1-2H3/q;;;-1
InChIKeyPOXVFGQCHSKSRH-UHFFFAOYSA-N
XLogP16.77
TPSA151.09 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds21
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001607.16
LogP ≤ 516.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-carbazol-9-yl-6-[3-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)-2-(2-ethoxyethoxy)-5-methylphenyl]-4-methylphenol;[3-carbazol-9-yl-2-(methoxymethoxy)-5-methylphenyl]boronic acid;1,3-dibromo-2-(2-ethoxyethoxy)-5-methylbenzene;1-methyliodanuidylpropane?
The IUPAC name of 2-carbazol-9-yl-6-[3-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)-2-(2-ethoxyethoxy)-5-methylphenyl]-4-methylphenol;[3-carbazol-9-yl-2-(methoxymethoxy)-5-methylphenyl]boronic acid;1,3-dibromo-2-(2-ethoxyethoxy)-5-methylbenzene;1-methyliodanuidylpropane (CID 159545891) is 2-carbazol-9-yl-6-[3-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)-2-(2-ethoxyethoxy)-5-methylphenyl]-4-methylphenol;[3-carbazol-9-yl-2-(methoxymethoxy)-5-methylphenyl]boronic acid;1,3-dibromo-2-(2-ethoxyethoxy)-5-methylbenzene;1-methyliodanuidylpropane.
What is the SMILES notation for 2-carbazol-9-yl-6-[3-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)-2-(2-ethoxyethoxy)-5-methylphenyl]-4-methylphenol;[3-carbazol-9-yl-2-(methoxymethoxy)-5-methylphenyl]boronic acid;1,3-dibromo-2-(2-ethoxyethoxy)-5-methylbenzene;1-methyliodanuidylpropane?
The canonical SMILES for 2-carbazol-9-yl-6-[3-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)-2-(2-ethoxyethoxy)-5-methylphenyl]-4-methylphenol;[3-carbazol-9-yl-2-(methoxymethoxy)-5-methylphenyl]boronic acid;1,3-dibromo-2-(2-ethoxyethoxy)-5-methylbenzene;1-methyliodanuidylpropane is CCC[I-]C.CCOCCOc1c(-c2cc(C)cc(-n3c4ccccc4c4ccccc43)c2O)cc(C)cc1-c1cc(C)cc(-n2c3ccccc3c3ccccc32)c1O.CCOCCOc1c(Br)cc(C)cc1Br.COCOc1c(B(O)O)cc(C)cc1-n1c2ccccc2c2ccccc21.
What is the InChIKey of 2-carbazol-9-yl-6-[3-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)-2-(2-ethoxyethoxy)-5-methylphenyl]-4-methylphenol;[3-carbazol-9-yl-2-(methoxymethoxy)-5-methylphenyl]boronic acid;1,3-dibromo-2-(2-ethoxyethoxy)-5-methylbenzene;1-methyliodanuidylpropane?
The InChIKey is POXVFGQCHSKSRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H42N2O4.C21H20BNO4.C11H14Br2O2.C4H10I/c1-5-54-22-23-55-49-39(37-24-31(3)28-45(47(37)52)50-41-18-10-6-14-33(41)34-15-7-11-19-42(34)50)26-30(2)27-40(49)38-25-32(4)29-46(48(38)53)51-43-20-12-8-16-35(43)36-17-9-13-21-44(36)51;1-14-11-17(22(24)25)21(27-13-26-2)20(12-14)23-18-9-5-3-7-15(18)16-8-4-6-10-19(16)23;1-3-14-4-5-15-11-9(12)6-8(2)7-10(11)13;1-3-4-5-2/h6-21,24-29,52-53H,5,22-23H2,1-4H3;3-12,24-25H,13H2,1-2H3;6-7H,3-5H2,1-2H3;3-4H2,1-2H3/q;;;-1.
What are the key properties of 2-carbazol-9-yl-6-[3-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)-2-(2-ethoxyethoxy)-5-methylphenyl]-4-methylphenol;[3-carbazol-9-yl-2-(methoxymethoxy)-5-methylphenyl]boronic acid;1,3-dibromo-2-(2-ethoxyethoxy)-5-methylbenzene;1-methyliodanuidylpropane?
2-carbazol-9-yl-6-[3-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)-2-(2-ethoxyethoxy)-5-methylphenyl]-4-methylphenol;[3-carbazol-9-yl-2-(methoxymethoxy)-5-methylphenyl]boronic acid;1,3-dibromo-2-(2-ethoxyethoxy)-5-methylbenzene;1-methyliodanuidylpropane has a molecular weight of 1607.16 g/mol, XLogP of 16.77, 21 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbazol-9-yl-6-[3-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)-2-(2-ethoxyethoxy)-5-methylphenyl]-4-methylphenol;[3-carbazol-9-yl-2-(methoxymethoxy)-5-methylphenyl]boronic acid;1,3-dibromo-2-(2-ethoxyethoxy)-5-methylbenzene;1-methyliodanuidylpropane is sourced from PubChem (CID 159545891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).