4-deuterio-14-(4-deuteriophenyl)-8-phenyl-11-pyridin-3-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(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;11-dibenzofuran-3-yl-14-(3,5-ditert-butylphenyl)-5-methyl-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;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

C255H177B6F4N17O2 — CID 160978405

IUPAC4-deuterio-14-(4-deuteriophenyl)-8-phenyl-11-pyridin-3-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(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;11-dibenzofuran-3-yl-14-(3,5-ditert-butylphenyl)-5-methyl-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;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
SMILESCc1ccc(N2c3ccccc3B3c4ccc(C(F)(F)F)cc4N(c4ccccc4)c4cc(C)cc2c43)cc1.Cc1ccc2c(c1)N(c1ccccc1)c1cc(-c3cc4ccc5cccc6ccc(c3)c4c56)cc3c1B2c1ccccc1N3c1ccccc1F.Cc1ccc2c(c1)N(c1ccccc1)c1cc(-c3ccc4c(c3)oc3ccccc34)cc3c1B2c1ccccc1N3c1cc(C(C)(C)C)cc(C(C)(C)C)c1.[2H]c1cc2c3c(c1)N(c1ccccc1)c1cc(C#N)ccc1B3c1ccccc1N2c1cccc([N+]#[C-])c1.[2H]c1ccc(N2c3ccccc3B3c4cc([2H])ccc4N(c4ccccc4)c4cc(-c5cccnc5)cc2c43)cc1.[C-]#[N+]C(C#N)c1cc2c3c(c1)N(c1ccc(-c4cccc5c4oc4ccccc45)cc1)c1ccc(-c4ccccc4)cc1B3c1ccccc1N2c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C57H35BN4O.C51H45BN2O.C47H30BFN2.C35H24BN3.C33H24BF3N2.C32H19BN4/c1-60-50(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;1-32-21-24-42-44(25-32)53(37-15-9-8-10-16-37)45-26-34(33-22-23-40-39-17-11-14-20-47(39)55-48(40)28-33)27-46-49(45)52(42)41-18-12-13-19-43(41)54(46)38-30-35(50(2,3)4)29-36(31-38)51(5,6)7;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;1-3-13-27(14-4-1)38-31-19-9-7-17-29(31)36-30-18-8-10-20-32(30)39(28-15-5-2-6-16-28)34-23-26(22-33(38)35(34)36)25-12-11-21-37-24-25;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/h2-35,50H;8-31H,1-7H3;2-28H,1H3;1-24H;3-20H,1-2H3;2-20H/i;;;1D,8D;;8D
InChIKeySZELTMZBBMPGJS-HYPASDDGSA-N
MW3655.22 g/mol
LogP56.60
Rot. Bonds19

About 4-deuterio-14-(4-deuteriophenyl)-8-phenyl-11-pyridin-3-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(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;11-dibenzofuran-3-yl-14-(3,5-ditert-butylphenyl)-5-methyl-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;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

4-deuterio-14-(4-deuteriophenyl)-8-phenyl-11-pyridin-3-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(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;11-dibenzofuran-3-yl-14-(3,5-ditert-butylphenyl)-5-methyl-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;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 160978405) has the molecular formula C255H177B6F4N17O2 and a molecular weight of 3655.22 g/mol. Its IUPAC name is 4-deuterio-14-(4-deuteriophenyl)-8-phenyl-11-pyridin-3-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(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;11-dibenzofuran-3-yl-14-(3,5-ditert-butylphenyl)-5-methyl-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;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 Name4-deuterio-14-(4-deuteriophenyl)-8-phenyl-11-pyridin-3-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(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;11-dibenzofuran-3-yl-14-(3,5-ditert-butylphenyl)-5-methyl-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;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 CID160978405
Molecular FormulaC255H177B6F4N17O2
Molecular Weight3655.22 g/mol
Exact Mass3653.50
IUPAC Name4-deuterio-14-(4-deuteriophenyl)-8-phenyl-11-pyridin-3-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(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;11-dibenzofuran-3-yl-14-(3,5-ditert-butylphenyl)-5-methyl-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;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
SMILESCc1ccc(N2c3ccccc3B3c4ccc(C(F)(F)F)cc4N(c4ccccc4)c4cc(C)cc2c43)cc1.Cc1ccc2c(c1)N(c1ccccc1)c1cc(-c3cc4ccc5cccc6ccc(c3)c4c56)cc3c1B2c1ccccc1N3c1ccccc1F.Cc1ccc2c(c1)N(c1ccccc1)c1cc(-c3ccc4c(c3)oc3ccccc34)cc3c1B2c1ccccc1N3c1cc(C(C)(C)C)cc(C(C)(C)C)c1.[2H]c1cc2c3c(c1)N(c1ccccc1)c1cc(C#N)ccc1B3c1ccccc1N2c1cccc([N+]#[C-])c1.[2H]c1ccc(N2c3ccccc3B3c4cc([2H])ccc4N(c4ccccc4)c4cc(-c5cccnc5)cc2c43)cc1.[C-]#[N+]C(C#N)c1cc2c3c(c1)N(c1ccc(-c4cccc5c4oc4ccccc45)cc1)c1ccc(-c4ccccc4)cc1B3c1ccccc1N2c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C57H35BN4O.C51H45BN2O.C47H30BFN2.C35H24BN3.C33H24BF3N2.C32H19BN4/c1-60-50(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;1-32-21-24-42-44(25-32)53(37-15-9-8-10-16-37)45-26-34(33-22-23-40-39-17-11-14-20-47(39)55-48(40)28-33)27-46-49(45)52(42)41-18-12-13-19-43(41)54(46)38-30-35(50(2,3)4)29-36(31-38)51(5,6)7;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;1-3-13-27(14-4-1)38-31-19-9-7-17-29(31)36-30-18-8-10-20-32(30)39(28-15-5-2-6-16-28)34-23-26(22-33(38)35(34)36)25-12-11-21-37-24-25;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/h2-35,50H;8-31H,1-7H3;2-28H,1H3;1-24H;3-20H,1-2H3;2-20H/i;;;1D,8D;;8D
InChIKeySZELTMZBBMPGJS-HYPASDDGSA-N
XLogP56.60
TPSA134.35 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds19
Heavy Atoms284
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003655.22
LogP ≤ 556.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Analyze 4-deuterio-14-(4-deuteriophenyl)-8-phenyl-11-pyridin-3-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(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;11-dibenzofuran-3-yl-14-(3,5-ditert-butylphenyl)-5-methyl-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;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 4-deuterio-14-(4-deuteriophenyl)-8-phenyl-11-pyridin-3-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(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;11-dibenzofuran-3-yl-14-(3,5-ditert-butylphenyl)-5-methyl-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;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 4-deuterio-14-(4-deuteriophenyl)-8-phenyl-11-pyridin-3-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(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;11-dibenzofuran-3-yl-14-(3,5-ditert-butylphenyl)-5-methyl-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;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 160978405) is 4-deuterio-14-(4-deuteriophenyl)-8-phenyl-11-pyridin-3-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(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;11-dibenzofuran-3-yl-14-(3,5-ditert-butylphenyl)-5-methyl-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;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 4-deuterio-14-(4-deuteriophenyl)-8-phenyl-11-pyridin-3-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(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;11-dibenzofuran-3-yl-14-(3,5-ditert-butylphenyl)-5-methyl-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;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 4-deuterio-14-(4-deuteriophenyl)-8-phenyl-11-pyridin-3-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(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;11-dibenzofuran-3-yl-14-(3,5-ditert-butylphenyl)-5-methyl-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;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 Cc1ccc(N2c3ccccc3B3c4ccc(C(F)(F)F)cc4N(c4ccccc4)c4cc(C)cc2c43)cc1.Cc1ccc2c(c1)N(c1ccccc1)c1cc(-c3cc4ccc5cccc6ccc(c3)c4c56)cc3c1B2c1ccccc1N3c1ccccc1F.Cc1ccc2c(c1)N(c1ccccc1)c1cc(-c3ccc4c(c3)oc3ccccc34)cc3c1B2c1ccccc1N3c1cc(C(C)(C)C)cc(C(C)(C)C)c1.[2H]c1cc2c3c(c1)N(c1ccccc1)c1cc(C#N)ccc1B3c1ccccc1N2c1cccc([N+]#[C-])c1.[2H]c1ccc(N2c3ccccc3B3c4cc([2H])ccc4N(c4ccccc4)c4cc(-c5cccnc5)cc2c43)cc1.[C-]#[N+]C(C#N)c1cc2c3c(c1)N(c1ccc(-c4cccc5c4oc4ccccc45)cc1)c1ccc(-c4ccccc4)cc1B3c1ccccc1N2c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 4-deuterio-14-(4-deuteriophenyl)-8-phenyl-11-pyridin-3-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(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;11-dibenzofuran-3-yl-14-(3,5-ditert-butylphenyl)-5-methyl-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;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 SZELTMZBBMPGJS-HYPASDDGSA-N. The full InChI is InChI=1S/C57H35BN4O.C51H45BN2O.C47H30BFN2.C35H24BN3.C33H24BF3N2.C32H19BN4/c1-60-50(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;1-32-21-24-42-44(25-32)53(37-15-9-8-10-16-37)45-26-34(33-22-23-40-39-17-11-14-20-47(39)55-48(40)28-33)27-46-49(45)52(42)41-18-12-13-19-43(41)54(46)38-30-35(50(2,3)4)29-36(31-38)51(5,6)7;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;1-3-13-27(14-4-1)38-31-19-9-7-17-29(31)36-30-18-8-10-20-32(30)39(28-15-5-2-6-16-28)34-23-26(22-33(38)35(34)36)25-12-11-21-37-24-25;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/h2-35,50H;8-31H,1-7H3;2-28H,1H3;1-24H;3-20H,1-2H3;2-20H/i;;;1D,8D;;8D.
What are the key properties of 4-deuterio-14-(4-deuteriophenyl)-8-phenyl-11-pyridin-3-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(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;11-dibenzofuran-3-yl-14-(3,5-ditert-butylphenyl)-5-methyl-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;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?
4-deuterio-14-(4-deuteriophenyl)-8-phenyl-11-pyridin-3-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(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;11-dibenzofuran-3-yl-14-(3,5-ditert-butylphenyl)-5-methyl-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;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 3655.22 g/mol, XLogP of 56.60, 19 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 4-deuterio-14-(4-deuteriophenyl)-8-phenyl-11-pyridin-3-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(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;11-dibenzofuran-3-yl-14-(3,5-ditert-butylphenyl)-5-methyl-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;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 160978405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).