3-(3-carbazol-9-yldibenzofuran-2-yl)-9-quinolin-5-ylcarbazole;(3-carbazol-9-yldibenzofuran-2-yl) trifluoromethanesulfonate;deuterium monohydride;9-quinolin-5-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole

C97H68BF3N6O7S — CID 158616551

IUPAC3-(3-carbazol-9-yldibenzofuran-2-yl)-9-quinolin-5-ylcarbazole;(3-carbazol-9-yldibenzofuran-2-yl) trifluoromethanesulfonate;deuterium monohydride;9-quinolin-5-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
SMILESCC1(C)OB(c2ccc3c(c2)c2ccccc2n3-c2cccc3ncccc23)OC1(C)C.O=S(=O)(Oc1cc2c(cc1-n1c3ccccc3c3ccccc31)oc1ccccc12)C(F)(F)F.[H][2H].c1cc(-n2c3ccccc3c3cc(-c4cc5c(cc4-n4c6ccccc6c6ccccc64)oc4ccccc45)ccc32)c2cccnc2c1
InChIInChI=1S/C45H27N3O.C27H25BN2O2.C25H14F3NO4S.H2/c1-5-17-38-29(11-1)30-12-2-6-18-39(30)48(38)43-27-45-36(32-14-4-8-21-44(32)49-45)26-34(43)28-22-23-42-35(25-28)31-13-3-7-19-40(31)47(42)41-20-9-16-37-33(41)15-10-24-46-37;1-26(2)27(3,4)32-28(31-26)18-14-15-25-21(17-18)19-9-5-6-12-23(19)30(25)24-13-7-11-22-20(24)10-8-16-29-22;26-25(27,28)34(30,31)33-24-13-18-17-9-3-6-12-22(17)32-23(18)14-21(24)29-19-10-4-1-7-15(19)16-8-2-5-11-20(16)29;/h1-27H;5-17H,1-4H3;1-14H;1H/i;;;1+1
InChIKeyHXLRFSRISTUZRA-SGNQUONSSA-N
MW1530.53 g/mol
LogP24.78
Rot. Bonds8

About 3-(3-carbazol-9-yldibenzofuran-2-yl)-9-quinolin-5-ylcarbazole;(3-carbazol-9-yldibenzofuran-2-yl) trifluoromethanesulfonate;deuterium monohydride;9-quinolin-5-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole

3-(3-carbazol-9-yldibenzofuran-2-yl)-9-quinolin-5-ylcarbazole;(3-carbazol-9-yldibenzofuran-2-yl) trifluoromethanesulfonate;deuterium monohydride;9-quinolin-5-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole (PubChem CID 158616551) has the molecular formula C97H68BF3N6O7S and a molecular weight of 1530.53 g/mol. Its IUPAC name is 3-(3-carbazol-9-yldibenzofuran-2-yl)-9-quinolin-5-ylcarbazole;(3-carbazol-9-yldibenzofuran-2-yl) trifluoromethanesulfonate;deuterium monohydride;9-quinolin-5-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole.

Molecular Properties

Compound Name3-(3-carbazol-9-yldibenzofuran-2-yl)-9-quinolin-5-ylcarbazole;(3-carbazol-9-yldibenzofuran-2-yl) trifluoromethanesulfonate;deuterium monohydride;9-quinolin-5-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
PubChem CID158616551
Molecular FormulaC97H68BF3N6O7S
Molecular Weight1530.53 g/mol
Exact Mass1529.50
IUPAC Name3-(3-carbazol-9-yldibenzofuran-2-yl)-9-quinolin-5-ylcarbazole;(3-carbazol-9-yldibenzofuran-2-yl) trifluoromethanesulfonate;deuterium monohydride;9-quinolin-5-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
SMILESCC1(C)OB(c2ccc3c(c2)c2ccccc2n3-c2cccc3ncccc23)OC1(C)C.O=S(=O)(Oc1cc2c(cc1-n1c3ccccc3c3ccccc31)oc1ccccc12)C(F)(F)F.[H][2H].c1cc(-n2c3ccccc3c3cc(-c4cc5c(cc4-n4c6ccccc6c6ccccc64)oc4ccccc45)ccc32)c2cccnc2c1
InChIInChI=1S/C45H27N3O.C27H25BN2O2.C25H14F3NO4S.H2/c1-5-17-38-29(11-1)30-12-2-6-18-39(30)48(38)43-27-45-36(32-14-4-8-21-44(32)49-45)26-34(43)28-22-23-42-35(25-28)31-13-3-7-19-40(31)47(42)41-20-9-16-37-33(41)15-10-24-46-37;1-26(2)27(3,4)32-28(31-26)18-14-15-25-21(17-18)19-9-5-6-12-23(19)30(25)24-13-7-11-22-20(24)10-8-16-29-22;26-25(27,28)34(30,31)33-24-13-18-17-9-3-6-12-22(17)32-23(18)14-21(24)29-19-10-4-1-7-15(19)16-8-2-5-11-20(16)29;/h1-27H;5-17H,1-4H3;1-14H;1H/i;;;1+1
InChIKeyHXLRFSRISTUZRA-SGNQUONSSA-N
XLogP24.78
TPSA133.61 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms115
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001530.53
LogP ≤ 524.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-carbazol-9-yldibenzofuran-2-yl)-9-quinolin-5-ylcarbazole;(3-carbazol-9-yldibenzofuran-2-yl) trifluoromethanesulfonate;deuterium monohydride;9-quinolin-5-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole?
The IUPAC name of 3-(3-carbazol-9-yldibenzofuran-2-yl)-9-quinolin-5-ylcarbazole;(3-carbazol-9-yldibenzofuran-2-yl) trifluoromethanesulfonate;deuterium monohydride;9-quinolin-5-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole (CID 158616551) is 3-(3-carbazol-9-yldibenzofuran-2-yl)-9-quinolin-5-ylcarbazole;(3-carbazol-9-yldibenzofuran-2-yl) trifluoromethanesulfonate;deuterium monohydride;9-quinolin-5-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole.
What is the SMILES notation for 3-(3-carbazol-9-yldibenzofuran-2-yl)-9-quinolin-5-ylcarbazole;(3-carbazol-9-yldibenzofuran-2-yl) trifluoromethanesulfonate;deuterium monohydride;9-quinolin-5-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole?
The canonical SMILES for 3-(3-carbazol-9-yldibenzofuran-2-yl)-9-quinolin-5-ylcarbazole;(3-carbazol-9-yldibenzofuran-2-yl) trifluoromethanesulfonate;deuterium monohydride;9-quinolin-5-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole is CC1(C)OB(c2ccc3c(c2)c2ccccc2n3-c2cccc3ncccc23)OC1(C)C.O=S(=O)(Oc1cc2c(cc1-n1c3ccccc3c3ccccc31)oc1ccccc12)C(F)(F)F.[H][2H].c1cc(-n2c3ccccc3c3cc(-c4cc5c(cc4-n4c6ccccc6c6ccccc64)oc4ccccc45)ccc32)c2cccnc2c1.
What is the InChIKey of 3-(3-carbazol-9-yldibenzofuran-2-yl)-9-quinolin-5-ylcarbazole;(3-carbazol-9-yldibenzofuran-2-yl) trifluoromethanesulfonate;deuterium monohydride;9-quinolin-5-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole?
The InChIKey is HXLRFSRISTUZRA-SGNQUONSSA-N. The full InChI is InChI=1S/C45H27N3O.C27H25BN2O2.C25H14F3NO4S.H2/c1-5-17-38-29(11-1)30-12-2-6-18-39(30)48(38)43-27-45-36(32-14-4-8-21-44(32)49-45)26-34(43)28-22-23-42-35(25-28)31-13-3-7-19-40(31)47(42)41-20-9-16-37-33(41)15-10-24-46-37;1-26(2)27(3,4)32-28(31-26)18-14-15-25-21(17-18)19-9-5-6-12-23(19)30(25)24-13-7-11-22-20(24)10-8-16-29-22;26-25(27,28)34(30,31)33-24-13-18-17-9-3-6-12-22(17)32-23(18)14-21(24)29-19-10-4-1-7-15(19)16-8-2-5-11-20(16)29;/h1-27H;5-17H,1-4H3;1-14H;1H/i;;;1+1.
What are the key properties of 3-(3-carbazol-9-yldibenzofuran-2-yl)-9-quinolin-5-ylcarbazole;(3-carbazol-9-yldibenzofuran-2-yl) trifluoromethanesulfonate;deuterium monohydride;9-quinolin-5-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole?
3-(3-carbazol-9-yldibenzofuran-2-yl)-9-quinolin-5-ylcarbazole;(3-carbazol-9-yldibenzofuran-2-yl) trifluoromethanesulfonate;deuterium monohydride;9-quinolin-5-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole has a molecular weight of 1530.53 g/mol, XLogP of 24.78, 8 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-carbazol-9-yldibenzofuran-2-yl)-9-quinolin-5-ylcarbazole;(3-carbazol-9-yldibenzofuran-2-yl) trifluoromethanesulfonate;deuterium monohydride;9-quinolin-5-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole is sourced from PubChem (CID 158616551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).