11-tert-butyl-14-(4-naphthalen-1-ylphenyl)-4,8-diphenyl-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;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-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;11-fluoro-14-(4-methylphenyl)-8-phenyl-4-(4-phenylphenyl)-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-4-pyren-1-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;4,8,11-triphenyl-14-(2-phenylphenyl)-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

C275H204B6FN13O — CID 160969691

IUPAC11-tert-butyl-14-(4-naphthalen-1-ylphenyl)-4,8-diphenyl-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;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-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;11-fluoro-14-(4-methylphenyl)-8-phenyl-4-(4-phenylphenyl)-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-4-pyren-1-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;4,8,11-triphenyl-14-(2-phenylphenyl)-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
SMILESCC(C)(C)c1cc2c3c(c1)N(c1ccccc1)c1ccc(-c4ccccc4)cc1B3c1ccccc1N2c1ccc(-c2cccc3ccccc23)cc1.Cc1ccc(N2c3ccccc3B3c4cc(-c5ccc(-c6ccccc6)cc5)ccc4N(c4ccccc4)c4cc(F)cc2c43)cc1.Cc1ccc(N2c3ccccc3B3c4cc(-c5ccc6ccc7cccc8ccc5c6c78)ccc4N(c4ccccc4)c4cc(C)cc2c43)cc1.Cc1ccc2c(c1)N(c1ccccc1)c1cc(-c3ccc4c(c3)oc3ccccc34)cc3c1B2c1ccccc1N3c1cc(C(C)(C)C)cc(C(C)(C)C)c1.[2H]c1ccc(N2c3ccccc3B3c4cc([2H])ccc4N(c4ccccc4)c4cc(-c5cccnc5)cc2c43)cc1.c1ccc(-c2ccc3c(c2)B2c4ccccc4N(c4ccccc4-c4ccccc4)c4cc(-c5ccccc5)cc(c42)N3c2ccccc2)cc1
InChIInChI=1S/C51H45BN2O.C50H39BN2.2C48H33BN2.C43H30BFN2.C35H24BN3/c1-32-21-24-42-44(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;1-50(2,3)38-32-47-49-48(33-38)53(40-28-25-36(26-29-40)42-22-14-18-35-17-10-11-21-41(35)42)45-24-13-12-23-43(45)51(49)44-31-37(34-15-6-4-7-16-34)27-30-46(44)52(47)39-19-8-5-9-20-39;1-30-15-22-37(23-16-30)51-42-14-7-6-13-40(42)49-41-29-35(38-24-19-34-18-17-32-9-8-10-33-20-25-39(38)47(34)46(32)33)21-26-43(41)50(36-11-4-3-5-12-36)44-27-31(2)28-45(51)48(44)49;1-5-17-34(18-6-1)37-29-30-45-42(31-37)49-41-26-14-16-28-44(41)51(43-27-15-13-25-40(43)36-21-9-3-10-22-36)47-33-38(35-19-7-2-8-20-35)32-46(48(47)49)50(45)39-23-11-4-12-24-39;1-29-16-23-36(24-17-29)47-39-15-9-8-14-37(39)44-38-26-33(32-20-18-31(19-21-32)30-10-4-2-5-11-30)22-25-40(38)46(35-12-6-3-7-13-35)41-27-34(45)28-42(47)43(41)44;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/h8-31H,1-7H3;4-33H,1-3H3;3-29H,1-2H3;1-33H;2-28H,1H3;1-24H/i;;;;;1D,8D
InChIKeySYBZHOOLWBYDDK-FJDWQZMCSA-N
MW3792.63 g/mol
LogP61.90
Rot. Bonds22

About 11-tert-butyl-14-(4-naphthalen-1-ylphenyl)-4,8-diphenyl-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;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-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;11-fluoro-14-(4-methylphenyl)-8-phenyl-4-(4-phenylphenyl)-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-4-pyren-1-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;4,8,11-triphenyl-14-(2-phenylphenyl)-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-tert-butyl-14-(4-naphthalen-1-ylphenyl)-4,8-diphenyl-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;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-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;11-fluoro-14-(4-methylphenyl)-8-phenyl-4-(4-phenylphenyl)-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-4-pyren-1-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;4,8,11-triphenyl-14-(2-phenylphenyl)-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 (PubChem CID 160969691) has the molecular formula C275H204B6FN13O and a molecular weight of 3792.63 g/mol. Its IUPAC name is 11-tert-butyl-14-(4-naphthalen-1-ylphenyl)-4,8-diphenyl-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;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-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;11-fluoro-14-(4-methylphenyl)-8-phenyl-4-(4-phenylphenyl)-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-4-pyren-1-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;4,8,11-triphenyl-14-(2-phenylphenyl)-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.

Molecular Properties

Compound Name11-tert-butyl-14-(4-naphthalen-1-ylphenyl)-4,8-diphenyl-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;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-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;11-fluoro-14-(4-methylphenyl)-8-phenyl-4-(4-phenylphenyl)-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-4-pyren-1-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;4,8,11-triphenyl-14-(2-phenylphenyl)-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
PubChem CID160969691
Molecular FormulaC275H204B6FN13O
Molecular Weight3792.63 g/mol
Exact Mass3790.70
IUPAC Name11-tert-butyl-14-(4-naphthalen-1-ylphenyl)-4,8-diphenyl-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;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-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;11-fluoro-14-(4-methylphenyl)-8-phenyl-4-(4-phenylphenyl)-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-4-pyren-1-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;4,8,11-triphenyl-14-(2-phenylphenyl)-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
SMILESCC(C)(C)c1cc2c3c(c1)N(c1ccccc1)c1ccc(-c4ccccc4)cc1B3c1ccccc1N2c1ccc(-c2cccc3ccccc23)cc1.Cc1ccc(N2c3ccccc3B3c4cc(-c5ccc(-c6ccccc6)cc5)ccc4N(c4ccccc4)c4cc(F)cc2c43)cc1.Cc1ccc(N2c3ccccc3B3c4cc(-c5ccc6ccc7cccc8ccc5c6c78)ccc4N(c4ccccc4)c4cc(C)cc2c43)cc1.Cc1ccc2c(c1)N(c1ccccc1)c1cc(-c3ccc4c(c3)oc3ccccc34)cc3c1B2c1ccccc1N3c1cc(C(C)(C)C)cc(C(C)(C)C)c1.[2H]c1ccc(N2c3ccccc3B3c4cc([2H])ccc4N(c4ccccc4)c4cc(-c5cccnc5)cc2c43)cc1.c1ccc(-c2ccc3c(c2)B2c4ccccc4N(c4ccccc4-c4ccccc4)c4cc(-c5ccccc5)cc(c42)N3c2ccccc2)cc1
InChIInChI=1S/C51H45BN2O.C50H39BN2.2C48H33BN2.C43H30BFN2.C35H24BN3/c1-32-21-24-42-44(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;1-50(2,3)38-32-47-49-48(33-38)53(40-28-25-36(26-29-40)42-22-14-18-35-17-10-11-21-41(35)42)45-24-13-12-23-43(45)51(49)44-31-37(34-15-6-4-7-16-34)27-30-46(44)52(47)39-19-8-5-9-20-39;1-30-15-22-37(23-16-30)51-42-14-7-6-13-40(42)49-41-29-35(38-24-19-34-18-17-32-9-8-10-33-20-25-39(38)47(34)46(32)33)21-26-43(41)50(36-11-4-3-5-12-36)44-27-31(2)28-45(51)48(44)49;1-5-17-34(18-6-1)37-29-30-45-42(31-37)49-41-26-14-16-28-44(41)51(43-27-15-13-25-40(43)36-21-9-3-10-22-36)47-33-38(35-19-7-2-8-20-35)32-46(48(47)49)50(45)39-23-11-4-12-24-39;1-29-16-23-36(24-17-29)47-39-15-9-8-14-37(39)44-38-26-33(32-20-18-31(19-21-32)30-10-4-2-5-11-30)22-25-40(38)46(35-12-6-3-7-13-35)41-27-34(45)28-42(47)43(41)44;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/h8-31H,1-7H3;4-33H,1-3H3;3-29H,1-2H3;1-33H;2-28H,1H3;1-24H/i;;;;;1D,8D
InChIKeySYBZHOOLWBYDDK-FJDWQZMCSA-N
XLogP61.90
TPSA64.91 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds22
Heavy Atoms296
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003792.63
LogP ≤ 561.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze 11-tert-butyl-14-(4-naphthalen-1-ylphenyl)-4,8-diphenyl-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;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-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;11-fluoro-14-(4-methylphenyl)-8-phenyl-4-(4-phenylphenyl)-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-4-pyren-1-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;4,8,11-triphenyl-14-(2-phenylphenyl)-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 with MolForge

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Related Compounds

4,14-diphenyl-8-(2-phenylphenyl)-11-pyridin-3-yl-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 156625002
11-tert-butyl-8-[4-tert-butyl-2-(4-methyl-2-pyridinyl)phenyl]-14-[4-tert-butyl-2-(5-methyl-3-pyridinyl)phenyl]-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;4,18-ditert-butyl-8-(4-tert-butylphenyl)-14-(4-tert-butyl-2-pyridin-3-ylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;9-naphthalen-1-yl-10-naphthalen-2-ylanthracene;9-naphthalen-2-yl-10-(4-phenylphenyl)anthracene;9-phenyl-10-(4-phenylnaphthalen-1-yl)anthracene
CID 161200667
4,17-ditert-butyl-14-(4-tert-butyl-2-phenylphenyl)-8-(4-dibenzofuran-2-ylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
CID 170723314
4,11-ditert-butyl-14-(4-tert-butylphenyl)-8-(4-tert-butyl-2-pyren-1-ylphenyl)-18-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(20),16,18-nonaene
CID 177085532
5,17-ditert-butyl-8-(4-tert-butylphenyl)-14-(4-dibenzofuran-4-yl-2-phenylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
CID 174292063
4,18-ditert-butyl-8,14-bis(3-dibenzofuran-3-ylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 170723889
4,17-ditert-butyl-8-(4-tert-butylphenyl)-14-(3-dibenzofuran-1-ylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
CID 170723557
5,11,17-tritert-butyl-8-dibenzofuran-3-yl-14-(4-dibenzofuran-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(20),16,18-nonaene
CID 170723892
4,18-ditert-butyl-8-dibenzofuran-4-yl-14-(4-dibenzofuran-3-ylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 174291236
5,17-ditert-butyl-8-(4-tert-butylphenyl)-14-(3-dibenzofuran-1-ylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
CID 170723590
11-dibenzofuran-2-yl-4,18-bis(1-naphthalen-1-ylnaphthalen-2-yl)-8,14-bis[4-(1-naphthalen-1-ylnaphthalen-2-yl)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(20),16,18-nonaene
CID 166011776
5,17-ditert-butyl-8-(4-tert-butyl-3-phenylphenyl)-14-(3-dibenzofuran-2-ylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 170723694

Frequently Asked Questions

What is the IUPAC name of 11-tert-butyl-14-(4-naphthalen-1-ylphenyl)-4,8-diphenyl-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;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-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;11-fluoro-14-(4-methylphenyl)-8-phenyl-4-(4-phenylphenyl)-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-4-pyren-1-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;4,8,11-triphenyl-14-(2-phenylphenyl)-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?
The IUPAC name of 11-tert-butyl-14-(4-naphthalen-1-ylphenyl)-4,8-diphenyl-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;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-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;11-fluoro-14-(4-methylphenyl)-8-phenyl-4-(4-phenylphenyl)-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-4-pyren-1-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;4,8,11-triphenyl-14-(2-phenylphenyl)-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 (CID 160969691) is 11-tert-butyl-14-(4-naphthalen-1-ylphenyl)-4,8-diphenyl-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;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-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;11-fluoro-14-(4-methylphenyl)-8-phenyl-4-(4-phenylphenyl)-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-4-pyren-1-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;4,8,11-triphenyl-14-(2-phenylphenyl)-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.
What is the SMILES notation for 11-tert-butyl-14-(4-naphthalen-1-ylphenyl)-4,8-diphenyl-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;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-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;11-fluoro-14-(4-methylphenyl)-8-phenyl-4-(4-phenylphenyl)-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-4-pyren-1-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;4,8,11-triphenyl-14-(2-phenylphenyl)-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?
The canonical SMILES for 11-tert-butyl-14-(4-naphthalen-1-ylphenyl)-4,8-diphenyl-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;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-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;11-fluoro-14-(4-methylphenyl)-8-phenyl-4-(4-phenylphenyl)-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-4-pyren-1-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;4,8,11-triphenyl-14-(2-phenylphenyl)-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 is CC(C)(C)c1cc2c3c(c1)N(c1ccccc1)c1ccc(-c4ccccc4)cc1B3c1ccccc1N2c1ccc(-c2cccc3ccccc23)cc1.Cc1ccc(N2c3ccccc3B3c4cc(-c5ccc(-c6ccccc6)cc5)ccc4N(c4ccccc4)c4cc(F)cc2c43)cc1.Cc1ccc(N2c3ccccc3B3c4cc(-c5ccc6ccc7cccc8ccc5c6c78)ccc4N(c4ccccc4)c4cc(C)cc2c43)cc1.Cc1ccc2c(c1)N(c1ccccc1)c1cc(-c3ccc4c(c3)oc3ccccc34)cc3c1B2c1ccccc1N3c1cc(C(C)(C)C)cc(C(C)(C)C)c1.[2H]c1ccc(N2c3ccccc3B3c4cc([2H])ccc4N(c4ccccc4)c4cc(-c5cccnc5)cc2c43)cc1.c1ccc(-c2ccc3c(c2)B2c4ccccc4N(c4ccccc4-c4ccccc4)c4cc(-c5ccccc5)cc(c42)N3c2ccccc2)cc1.
What is the InChIKey of 11-tert-butyl-14-(4-naphthalen-1-ylphenyl)-4,8-diphenyl-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;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-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;11-fluoro-14-(4-methylphenyl)-8-phenyl-4-(4-phenylphenyl)-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-4-pyren-1-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;4,8,11-triphenyl-14-(2-phenylphenyl)-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?
The InChIKey is SYBZHOOLWBYDDK-FJDWQZMCSA-N. The full InChI is InChI=1S/C51H45BN2O.C50H39BN2.2C48H33BN2.C43H30BFN2.C35H24BN3/c1-32-21-24-42-44(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;1-50(2,3)38-32-47-49-48(33-38)53(40-28-25-36(26-29-40)42-22-14-18-35-17-10-11-21-41(35)42)45-24-13-12-23-43(45)51(49)44-31-37(34-15-6-4-7-16-34)27-30-46(44)52(47)39-19-8-5-9-20-39;1-30-15-22-37(23-16-30)51-42-14-7-6-13-40(42)49-41-29-35(38-24-19-34-18-17-32-9-8-10-33-20-25-39(38)47(34)46(32)33)21-26-43(41)50(36-11-4-3-5-12-36)44-27-31(2)28-45(51)48(44)49;1-5-17-34(18-6-1)37-29-30-45-42(31-37)49-41-26-14-16-28-44(41)51(43-27-15-13-25-40(43)36-21-9-3-10-22-36)47-33-38(35-19-7-2-8-20-35)32-46(48(47)49)50(45)39-23-11-4-12-24-39;1-29-16-23-36(24-17-29)47-39-15-9-8-14-37(39)44-38-26-33(32-20-18-31(19-21-32)30-10-4-2-5-11-30)22-25-40(38)46(35-12-6-3-7-13-35)41-27-34(45)28-42(47)43(41)44;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/h8-31H,1-7H3;4-33H,1-3H3;3-29H,1-2H3;1-33H;2-28H,1H3;1-24H/i;;;;;1D,8D.
What are the key properties of 11-tert-butyl-14-(4-naphthalen-1-ylphenyl)-4,8-diphenyl-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;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-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;11-fluoro-14-(4-methylphenyl)-8-phenyl-4-(4-phenylphenyl)-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-4-pyren-1-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;4,8,11-triphenyl-14-(2-phenylphenyl)-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-tert-butyl-14-(4-naphthalen-1-ylphenyl)-4,8-diphenyl-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;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-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;11-fluoro-14-(4-methylphenyl)-8-phenyl-4-(4-phenylphenyl)-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-4-pyren-1-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;4,8,11-triphenyl-14-(2-phenylphenyl)-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 has a molecular weight of 3792.63 g/mol, XLogP of 61.90, 22 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 11-tert-butyl-14-(4-naphthalen-1-ylphenyl)-4,8-diphenyl-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;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-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;11-fluoro-14-(4-methylphenyl)-8-phenyl-4-(4-phenylphenyl)-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-4-pyren-1-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;4,8,11-triphenyl-14-(2-phenylphenyl)-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 is sourced from PubChem (CID 160969691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).