11-tert-butyl-14-phenyl-5-pyridin-2-yl-8-(3-pyridin-3-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene;4-carbazol-9-yl-8-(4-carbazol-9-ylphenyl)-11-dibenzothiophen-4-yl-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene;11-deuterio-14-(3-isocyanophenyl)-8-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene-5-carbonitrile;2-[8-(4-dibenzofuran-4-ylphenyl)-4-phenyl-14-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl]-2-isocyanoacetonitrile;14-(2-fluorophenyl)-5-methyl-8-phenyl-11-pyren-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene;11-methyl-14-(4-methylphenyl)-8-phenyl-5-(trifluoromethyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene

C279H184B6F4N20OS — CID 158692160

IUPAC11-tert-butyl-14-phenyl-5-pyridin-2-yl-8-(3-pyridin-3-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene;4-carbazol-9-yl-8-(4-carbazol-9-ylphenyl)-11-dibenzothiophen-4-yl-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene;11-deuterio-14-(3-isocyanophenyl)-8-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene-5-carbonitrile;2-[8-(4-dibenzofuran-4-ylphenyl)-4-phenyl-14-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl]-2-isocyanoacetonitrile;14-(2-fluorophenyl)-5-methyl-8-phenyl-11-pyren-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene;11-methyl-14-(4-methylphenyl)-8-phenyl-5-(trifluoromethyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
SMILESCC(C)(C)c1cc2c3c(c1)N(c1cccc(-c4cccnc4)c1)c1cc(-c4ccccn4)ccc1B3c1ccccc1N2c1ccccc1.Cc1ccc(N2c3ccccc3B3c4ccc(C(F)(F)F)cc4N(c4ccccc4)c4cc(C)cc2c43)cc1.Cc1ccc2c(c1)N(c1ccccc1)c1cc(-c3cc4ccc5cccc6ccc(c3)c4c56)cc3c1B2c1ccccc1N3c1ccccc1F.[2H]c1cc2c3c(c1)N(c1ccccc1)c1cc(C#N)ccc1B3c1ccccc1N2c1cccc([N+]#[C-])c1.[C-]#[N+]C(C#N)c1cc2c3c(c1)N(c1ccc(-c4cccc5c4oc4ccccc45)cc1)c1ccc(-c4ccccc4)cc1B3c1ccccc1N2c1ccc(-c2ccccc2)cc1.c1ccc(N2c3ccccc3B3c4cc(-n5c6ccccc6c6ccccc65)ccc4N(c4ccc(-n5c6ccccc6c6ccccc65)cc4)c4cc(-c5cccc6c5sc5ccccc56)cc2c43)cc1
InChIInChI=1S/C66H41BN4S.C57H35BN4O.C47H30BFN2.C44H35BN4.C33H24BF3N2.C32H19BN4/c1-2-17-43(18-3-1)69-60-31-14-9-26-54(60)67-55-41-46(71-58-29-12-6-21-50(58)51-22-7-13-30-59(51)71)37-38-61(55)70(45-35-33-44(34-36-45)68-56-27-10-4-19-48(56)49-20-5-11-28-57(49)68)63-40-42(39-62(69)65(63)67)47-24-16-25-53-52-23-8-15-32-64(52)72-66(47)53;1-60-50(36-59)42-34-53-56-54(35-42)62(44-30-25-40(26-31-44)45-18-12-19-47-46-17-8-11-22-55(46)63-57(45)47)52-32-27-41(38-15-6-3-7-16-38)33-49(52)58(56)48-20-9-10-21-51(48)61(53)43-28-23-39(24-29-43)37-13-4-2-5-14-37;1-29-18-23-38-42(24-29)50(36-12-3-2-4-13-36)43-27-35(34-25-32-21-19-30-10-9-11-31-20-22-33(26-34)46(32)45(30)31)28-44-47(43)48(38)37-14-5-7-16-40(37)51(44)41-17-8-6-15-39(41)49;1-44(2,3)33-27-41-43-42(28-33)49(35-17-11-13-30(25-35)32-14-12-23-46-29-32)40-26-31(38-19-9-10-24-47-38)21-22-37(40)45(43)36-18-7-8-20-39(36)48(41)34-15-5-4-6-16-34;1-21-12-15-25(16-13-21)38-28-11-7-6-10-26(28)34-27-17-14-23(33(35,36)37)20-29(27)39(24-8-4-3-5-9-24)31-19-22(2)18-30(38)32(31)34;1-35-23-9-7-12-25(20-23)37-28-14-6-5-13-26(28)33-27-18-17-22(21-34)19-31(27)36(24-10-3-2-4-11-24)29-15-8-16-30(37)32(29)33/h1-41H;2-35,50H;2-28H,1H3;4-29H,1-3H3;3-20H,1-2H3;2-20H/i;;;;;8D
InChIKeyIGMINDRZLSGZNM-KNGNWGIWSA-N
MW4006.62 g/mol
LogP62.72
Rot. Bonds22

About 11-tert-butyl-14-phenyl-5-pyridin-2-yl-8-(3-pyridin-3-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene;4-carbazol-9-yl-8-(4-carbazol-9-ylphenyl)-11-dibenzothiophen-4-yl-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene;11-deuterio-14-(3-isocyanophenyl)-8-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene-5-carbonitrile;2-[8-(4-dibenzofuran-4-ylphenyl)-4-phenyl-14-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl]-2-isocyanoacetonitrile;14-(2-fluorophenyl)-5-methyl-8-phenyl-11-pyren-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene;11-methyl-14-(4-methylphenyl)-8-phenyl-5-(trifluoromethyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene

11-tert-butyl-14-phenyl-5-pyridin-2-yl-8-(3-pyridin-3-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene;4-carbazol-9-yl-8-(4-carbazol-9-ylphenyl)-11-dibenzothiophen-4-yl-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene;11-deuterio-14-(3-isocyanophenyl)-8-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene-5-carbonitrile;2-[8-(4-dibenzofuran-4-ylphenyl)-4-phenyl-14-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl]-2-isocyanoacetonitrile;14-(2-fluorophenyl)-5-methyl-8-phenyl-11-pyren-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene;11-methyl-14-(4-methylphenyl)-8-phenyl-5-(trifluoromethyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene (PubChem CID 158692160) has the molecular formula C279H184B6F4N20OS and a molecular weight of 4006.62 g/mol. Its IUPAC name is 11-tert-butyl-14-phenyl-5-pyridin-2-yl-8-(3-pyridin-3-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene;4-carbazol-9-yl-8-(4-carbazol-9-ylphenyl)-11-dibenzothiophen-4-yl-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene;11-deuterio-14-(3-isocyanophenyl)-8-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene-5-carbonitrile;2-[8-(4-dibenzofuran-4-ylphenyl)-4-phenyl-14-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl]-2-isocyanoacetonitrile;14-(2-fluorophenyl)-5-methyl-8-phenyl-11-pyren-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene;11-methyl-14-(4-methylphenyl)-8-phenyl-5-(trifluoromethyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene.

Molecular Properties

Compound Name11-tert-butyl-14-phenyl-5-pyridin-2-yl-8-(3-pyridin-3-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene;4-carbazol-9-yl-8-(4-carbazol-9-ylphenyl)-11-dibenzothiophen-4-yl-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene;11-deuterio-14-(3-isocyanophenyl)-8-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene-5-carbonitrile;2-[8-(4-dibenzofuran-4-ylphenyl)-4-phenyl-14-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl]-2-isocyanoacetonitrile;14-(2-fluorophenyl)-5-methyl-8-phenyl-11-pyren-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene;11-methyl-14-(4-methylphenyl)-8-phenyl-5-(trifluoromethyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
PubChem CID158692160
Molecular FormulaC279H184B6F4N20OS
Molecular Weight4006.62 g/mol
Exact Mass4004.52
IUPAC Name11-tert-butyl-14-phenyl-5-pyridin-2-yl-8-(3-pyridin-3-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene;4-carbazol-9-yl-8-(4-carbazol-9-ylphenyl)-11-dibenzothiophen-4-yl-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene;11-deuterio-14-(3-isocyanophenyl)-8-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene-5-carbonitrile;2-[8-(4-dibenzofuran-4-ylphenyl)-4-phenyl-14-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl]-2-isocyanoacetonitrile;14-(2-fluorophenyl)-5-methyl-8-phenyl-11-pyren-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene;11-methyl-14-(4-methylphenyl)-8-phenyl-5-(trifluoromethyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
SMILESCC(C)(C)c1cc2c3c(c1)N(c1cccc(-c4cccnc4)c1)c1cc(-c4ccccn4)ccc1B3c1ccccc1N2c1ccccc1.Cc1ccc(N2c3ccccc3B3c4ccc(C(F)(F)F)cc4N(c4ccccc4)c4cc(C)cc2c43)cc1.Cc1ccc2c(c1)N(c1ccccc1)c1cc(-c3cc4ccc5cccc6ccc(c3)c4c56)cc3c1B2c1ccccc1N3c1ccccc1F.[2H]c1cc2c3c(c1)N(c1ccccc1)c1cc(C#N)ccc1B3c1ccccc1N2c1cccc([N+]#[C-])c1.[C-]#[N+]C(C#N)c1cc2c3c(c1)N(c1ccc(-c4cccc5c4oc4ccccc45)cc1)c1ccc(-c4ccccc4)cc1B3c1ccccc1N2c1ccc(-c2ccccc2)cc1.c1ccc(N2c3ccccc3B3c4cc(-n5c6ccccc6c6ccccc65)ccc4N(c4ccc(-n5c6ccccc6c6ccccc65)cc4)c4cc(-c5cccc6c5sc5ccccc56)cc2c43)cc1
InChIInChI=1S/C66H41BN4S.C57H35BN4O.C47H30BFN2.C44H35BN4.C33H24BF3N2.C32H19BN4/c1-2-17-43(18-3-1)69-60-31-14-9-26-54(60)67-55-41-46(71-58-29-12-6-21-50(58)51-22-7-13-30-59(51)71)37-38-61(55)70(45-35-33-44(34-36-45)68-56-27-10-4-19-48(56)49-20-5-11-28-57(49)68)63-40-42(39-62(69)65(63)67)47-24-16-25-53-52-23-8-15-32-64(52)72-66(47)53;1-60-50(36-59)42-34-53-56-54(35-42)62(44-30-25-40(26-31-44)45-18-12-19-47-46-17-8-11-22-55(46)63-57(45)47)52-32-27-41(38-15-6-3-7-16-38)33-49(52)58(56)48-20-9-10-21-51(48)61(53)43-28-23-39(24-29-43)37-13-4-2-5-14-37;1-29-18-23-38-42(24-29)50(36-12-3-2-4-13-36)43-27-35(34-25-32-21-19-30-10-9-11-31-20-22-33(26-34)46(32)45(30)31)28-44-47(43)48(38)37-14-5-7-16-40(37)51(44)41-17-8-6-15-39(41)49;1-44(2,3)33-27-41-43-42(28-33)49(35-17-11-13-30(25-35)32-14-12-23-46-29-32)40-26-31(38-19-9-10-24-47-38)21-22-37(40)45(43)36-18-7-8-20-39(36)48(41)34-15-5-4-6-16-34;1-21-12-15-25(16-13-21)38-28-11-7-6-10-26(28)34-27-17-14-23(33(35,36)37)20-29(27)39(24-8-4-3-5-9-24)31-19-22(2)18-30(38)32(31)34;1-35-23-9-7-12-25(20-23)37-28-14-6-5-13-26(28)33-27-18-17-22(21-34)19-31(27)36(24-10-3-2-4-11-24)29-15-8-16-30(37)32(29)33/h1-41H;2-35,50H;2-28H,1H3;4-29H,1-3H3;3-20H,1-2H3;2-20H/i;;;;;8D
InChIKeyIGMINDRZLSGZNM-KNGNWGIWSA-N
XLogP62.72
TPSA143.96 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds22
Heavy Atoms311
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004006.62
LogP ≤ 562.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Analyze 11-tert-butyl-14-phenyl-5-pyridin-2-yl-8-(3-pyridin-3-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene;4-carbazol-9-yl-8-(4-carbazol-9-ylphenyl)-11-dibenzothiophen-4-yl-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene;11-deuterio-14-(3-isocyanophenyl)-8-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene-5-carbonitrile;2-[8-(4-dibenzofuran-4-ylphenyl)-4-phenyl-14-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl]-2-isocyanoacetonitrile;14-(2-fluorophenyl)-5-methyl-8-phenyl-11-pyren-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene;11-methyl-14-(4-methylphenyl)-8-phenyl-5-(trifluoromethyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene 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 11-tert-butyl-14-phenyl-5-pyridin-2-yl-8-(3-pyridin-3-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene;4-carbazol-9-yl-8-(4-carbazol-9-ylphenyl)-11-dibenzothiophen-4-yl-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene;11-deuterio-14-(3-isocyanophenyl)-8-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene-5-carbonitrile;2-[8-(4-dibenzofuran-4-ylphenyl)-4-phenyl-14-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl]-2-isocyanoacetonitrile;14-(2-fluorophenyl)-5-methyl-8-phenyl-11-pyren-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene;11-methyl-14-(4-methylphenyl)-8-phenyl-5-(trifluoromethyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?
The IUPAC name of 11-tert-butyl-14-phenyl-5-pyridin-2-yl-8-(3-pyridin-3-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene;4-carbazol-9-yl-8-(4-carbazol-9-ylphenyl)-11-dibenzothiophen-4-yl-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene;11-deuterio-14-(3-isocyanophenyl)-8-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene-5-carbonitrile;2-[8-(4-dibenzofuran-4-ylphenyl)-4-phenyl-14-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl]-2-isocyanoacetonitrile;14-(2-fluorophenyl)-5-methyl-8-phenyl-11-pyren-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene;11-methyl-14-(4-methylphenyl)-8-phenyl-5-(trifluoromethyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene (CID 158692160) is 11-tert-butyl-14-phenyl-5-pyridin-2-yl-8-(3-pyridin-3-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene;4-carbazol-9-yl-8-(4-carbazol-9-ylphenyl)-11-dibenzothiophen-4-yl-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene;11-deuterio-14-(3-isocyanophenyl)-8-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene-5-carbonitrile;2-[8-(4-dibenzofuran-4-ylphenyl)-4-phenyl-14-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl]-2-isocyanoacetonitrile;14-(2-fluorophenyl)-5-methyl-8-phenyl-11-pyren-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene;11-methyl-14-(4-methylphenyl)-8-phenyl-5-(trifluoromethyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene.
What is the SMILES notation for 11-tert-butyl-14-phenyl-5-pyridin-2-yl-8-(3-pyridin-3-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene;4-carbazol-9-yl-8-(4-carbazol-9-ylphenyl)-11-dibenzothiophen-4-yl-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene;11-deuterio-14-(3-isocyanophenyl)-8-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene-5-carbonitrile;2-[8-(4-dibenzofuran-4-ylphenyl)-4-phenyl-14-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl]-2-isocyanoacetonitrile;14-(2-fluorophenyl)-5-methyl-8-phenyl-11-pyren-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene;11-methyl-14-(4-methylphenyl)-8-phenyl-5-(trifluoromethyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?
The canonical SMILES for 11-tert-butyl-14-phenyl-5-pyridin-2-yl-8-(3-pyridin-3-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene;4-carbazol-9-yl-8-(4-carbazol-9-ylphenyl)-11-dibenzothiophen-4-yl-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene;11-deuterio-14-(3-isocyanophenyl)-8-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene-5-carbonitrile;2-[8-(4-dibenzofuran-4-ylphenyl)-4-phenyl-14-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl]-2-isocyanoacetonitrile;14-(2-fluorophenyl)-5-methyl-8-phenyl-11-pyren-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene;11-methyl-14-(4-methylphenyl)-8-phenyl-5-(trifluoromethyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene is CC(C)(C)c1cc2c3c(c1)N(c1cccc(-c4cccnc4)c1)c1cc(-c4ccccn4)ccc1B3c1ccccc1N2c1ccccc1.Cc1ccc(N2c3ccccc3B3c4ccc(C(F)(F)F)cc4N(c4ccccc4)c4cc(C)cc2c43)cc1.Cc1ccc2c(c1)N(c1ccccc1)c1cc(-c3cc4ccc5cccc6ccc(c3)c4c56)cc3c1B2c1ccccc1N3c1ccccc1F.[2H]c1cc2c3c(c1)N(c1ccccc1)c1cc(C#N)ccc1B3c1ccccc1N2c1cccc([N+]#[C-])c1.[C-]#[N+]C(C#N)c1cc2c3c(c1)N(c1ccc(-c4cccc5c4oc4ccccc45)cc1)c1ccc(-c4ccccc4)cc1B3c1ccccc1N2c1ccc(-c2ccccc2)cc1.c1ccc(N2c3ccccc3B3c4cc(-n5c6ccccc6c6ccccc65)ccc4N(c4ccc(-n5c6ccccc6c6ccccc65)cc4)c4cc(-c5cccc6c5sc5ccccc56)cc2c43)cc1.
What is the InChIKey of 11-tert-butyl-14-phenyl-5-pyridin-2-yl-8-(3-pyridin-3-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene;4-carbazol-9-yl-8-(4-carbazol-9-ylphenyl)-11-dibenzothiophen-4-yl-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene;11-deuterio-14-(3-isocyanophenyl)-8-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene-5-carbonitrile;2-[8-(4-dibenzofuran-4-ylphenyl)-4-phenyl-14-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl]-2-isocyanoacetonitrile;14-(2-fluorophenyl)-5-methyl-8-phenyl-11-pyren-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene;11-methyl-14-(4-methylphenyl)-8-phenyl-5-(trifluoromethyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?
The InChIKey is IGMINDRZLSGZNM-KNGNWGIWSA-N. The full InChI is InChI=1S/C66H41BN4S.C57H35BN4O.C47H30BFN2.C44H35BN4.C33H24BF3N2.C32H19BN4/c1-2-17-43(18-3-1)69-60-31-14-9-26-54(60)67-55-41-46(71-58-29-12-6-21-50(58)51-22-7-13-30-59(51)71)37-38-61(55)70(45-35-33-44(34-36-45)68-56-27-10-4-19-48(56)49-20-5-11-28-57(49)68)63-40-42(39-62(69)65(63)67)47-24-16-25-53-52-23-8-15-32-64(52)72-66(47)53;1-60-50(36-59)42-34-53-56-54(35-42)62(44-30-25-40(26-31-44)45-18-12-19-47-46-17-8-11-22-55(46)63-57(45)47)52-32-27-41(38-15-6-3-7-16-38)33-49(52)58(56)48-20-9-10-21-51(48)61(53)43-28-23-39(24-29-43)37-13-4-2-5-14-37;1-29-18-23-38-42(24-29)50(36-12-3-2-4-13-36)43-27-35(34-25-32-21-19-30-10-9-11-31-20-22-33(26-34)46(32)45(30)31)28-44-47(43)48(38)37-14-5-7-16-40(37)51(44)41-17-8-6-15-39(41)49;1-44(2,3)33-27-41-43-42(28-33)49(35-17-11-13-30(25-35)32-14-12-23-46-29-32)40-26-31(38-19-9-10-24-47-38)21-22-37(40)45(43)36-18-7-8-20-39(36)48(41)34-15-5-4-6-16-34;1-21-12-15-25(16-13-21)38-28-11-7-6-10-26(28)34-27-17-14-23(33(35,36)37)20-29(27)39(24-8-4-3-5-9-24)31-19-22(2)18-30(38)32(31)34;1-35-23-9-7-12-25(20-23)37-28-14-6-5-13-26(28)33-27-18-17-22(21-34)19-31(27)36(24-10-3-2-4-11-24)29-15-8-16-30(37)32(29)33/h1-41H;2-35,50H;2-28H,1H3;4-29H,1-3H3;3-20H,1-2H3;2-20H/i;;;;;8D.
What are the key properties of 11-tert-butyl-14-phenyl-5-pyridin-2-yl-8-(3-pyridin-3-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene;4-carbazol-9-yl-8-(4-carbazol-9-ylphenyl)-11-dibenzothiophen-4-yl-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene;11-deuterio-14-(3-isocyanophenyl)-8-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene-5-carbonitrile;2-[8-(4-dibenzofuran-4-ylphenyl)-4-phenyl-14-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl]-2-isocyanoacetonitrile;14-(2-fluorophenyl)-5-methyl-8-phenyl-11-pyren-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene;11-methyl-14-(4-methylphenyl)-8-phenyl-5-(trifluoromethyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?
11-tert-butyl-14-phenyl-5-pyridin-2-yl-8-(3-pyridin-3-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene;4-carbazol-9-yl-8-(4-carbazol-9-ylphenyl)-11-dibenzothiophen-4-yl-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene;11-deuterio-14-(3-isocyanophenyl)-8-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene-5-carbonitrile;2-[8-(4-dibenzofuran-4-ylphenyl)-4-phenyl-14-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl]-2-isocyanoacetonitrile;14-(2-fluorophenyl)-5-methyl-8-phenyl-11-pyren-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene;11-methyl-14-(4-methylphenyl)-8-phenyl-5-(trifluoromethyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene has a molecular weight of 4006.62 g/mol, XLogP of 62.72, 22 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 11-tert-butyl-14-phenyl-5-pyridin-2-yl-8-(3-pyridin-3-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene;4-carbazol-9-yl-8-(4-carbazol-9-ylphenyl)-11-dibenzothiophen-4-yl-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene;11-deuterio-14-(3-isocyanophenyl)-8-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene-5-carbonitrile;2-[8-(4-dibenzofuran-4-ylphenyl)-4-phenyl-14-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl]-2-isocyanoacetonitrile;14-(2-fluorophenyl)-5-methyl-8-phenyl-11-pyren-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene;11-methyl-14-(4-methylphenyl)-8-phenyl-5-(trifluoromethyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene is sourced from PubChem (CID 158692160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).