8,14-bis[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N,N-diphenyl-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-nonaen-11-amine;4,18-ditert-butyl-8,14-bis[2-(4-tert-butylphenyl)-4-methylphenyl]-11-carbazol-9-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(20),16,18-nonaene;N,N-diphenyl-8,14-bis(2-phenylphenyl)-4,18-bis(trimethylsilyl)-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-nonaen-11-amine;N,N-diphenyl-8,14-bis(2-phenylphenyl)-5,17-bis(trimethylsilyl)-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-nonaen-11-amine

C246H218B4N12Si4 — CID 159789905

IUPAC8,14-bis[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N,N-diphenyl-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-nonaen-11-amine;4,18-ditert-butyl-8,14-bis[2-(4-tert-butylphenyl)-4-methylphenyl]-11-carbazol-9-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(20),16,18-nonaene;N,N-diphenyl-8,14-bis(2-phenylphenyl)-4,18-bis(trimethylsilyl)-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-nonaen-11-amine;N,N-diphenyl-8,14-bis(2-phenylphenyl)-5,17-bis(trimethylsilyl)-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-nonaen-11-amine
SMILESC[Si](C)(C)c1ccc2c(c1)B1c3cc([Si](C)(C)C)ccc3N(c3ccccc3-c3ccccc3)c3cc(N(c4ccccc4)c4ccccc4)cc(c31)N2c1ccccc1-c1ccccc1.C[Si](C)(C)c1ccc2c(c1)N(c1ccccc1-c1ccccc1)c1cc(N(c3ccccc3)c3ccccc3)cc3c1B2c1ccc([Si](C)(C)C)cc1N3c1ccccc1-c1ccccc1.Cc1ccc(N2c3ccc(C(C)(C)C)cc3B3c4cc(C(C)(C)C)ccc4N(c4ccc(C)cc4-c4ccc(C(C)(C)C)cc4)c4cc(-n5c6ccccc6c6ccccc65)cc2c43)c(-c2ccc(C(C)(C)C)cc2)c1.[2H]c1c([2H])c([2H])c(-c2ccccc2N2c3ccccc3B3c4ccccc4N(c4ccccc4-c4c([2H])c([2H])c([2H])c([2H])c4[2H])c4cc(N(c5ccccc5)c5ccccc5)cc2c43)c([2H])c1[2H]
InChIInChI=1S/C72H72BN3.2C60H54BN3Si2.C54H38BN3/c1-45-23-35-62(56(39-45)47-25-29-49(30-26-47)69(3,4)5)75-64-37-33-51(71(9,10)11)41-58(64)73-59-42-52(72(12,13)14)34-38-65(59)76(63-36-24-46(2)40-57(63)48-27-31-50(32-28-48)70(6,7)8)67-44-53(43-66(75)68(67)73)74-60-21-17-15-19-54(60)55-20-16-18-22-61(55)74;1-65(2,3)48-35-37-56-52(41-48)61-53-42-49(66(4,5)6)36-38-57(53)64(55-34-22-20-32-51(55)44-25-13-8-14-26-44)59-40-47(62(45-27-15-9-16-28-45)46-29-17-10-18-30-46)39-58(60(59)61)63(56)54-33-21-19-31-50(54)43-23-11-7-12-24-43;1-65(2,3)48-35-37-52-56(41-48)63(54-33-21-19-31-50(54)43-23-11-7-12-24-43)58-39-47(62(45-27-15-9-16-28-45)46-29-17-10-18-30-46)40-59-60(58)61(52)53-38-36-49(66(4,5)6)42-57(53)64(59)55-34-22-20-32-51(55)44-25-13-8-14-26-44;1-5-21-39(22-6-1)44-29-13-17-33-48(44)57-50-35-19-15-31-46(50)55-47-32-16-20-36-51(47)58(49-34-18-14-30-45(49)40-23-7-2-8-24-40)53-38-43(37-52(57)54(53)55)56(41-25-9-3-10-26-41)42-27-11-4-12-28-42/h15-44H,1-14H3;2*7-42H,1-6H3;1-38H/i;;;1D,2D,5D,6D,7D,8D,21D,22D,23D,24D
InChIKeyNIKUBAUEUYQVPV-CMKLNWTJSA-N
MW3508.19 g/mol
LogP57.91
Rot. Bonds30

About 8,14-bis[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N,N-diphenyl-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-nonaen-11-amine;4,18-ditert-butyl-8,14-bis[2-(4-tert-butylphenyl)-4-methylphenyl]-11-carbazol-9-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(20),16,18-nonaene;N,N-diphenyl-8,14-bis(2-phenylphenyl)-4,18-bis(trimethylsilyl)-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-nonaen-11-amine;N,N-diphenyl-8,14-bis(2-phenylphenyl)-5,17-bis(trimethylsilyl)-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-nonaen-11-amine

8,14-bis[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N,N-diphenyl-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-nonaen-11-amine;4,18-ditert-butyl-8,14-bis[2-(4-tert-butylphenyl)-4-methylphenyl]-11-carbazol-9-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(20),16,18-nonaene;N,N-diphenyl-8,14-bis(2-phenylphenyl)-4,18-bis(trimethylsilyl)-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-nonaen-11-amine;N,N-diphenyl-8,14-bis(2-phenylphenyl)-5,17-bis(trimethylsilyl)-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-nonaen-11-amine (PubChem CID 159789905) has the molecular formula C246H218B4N12Si4 and a molecular weight of 3508.19 g/mol. Its IUPAC name is 8,14-bis[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N,N-diphenyl-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-nonaen-11-amine;4,18-ditert-butyl-8,14-bis[2-(4-tert-butylphenyl)-4-methylphenyl]-11-carbazol-9-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(20),16,18-nonaene;N,N-diphenyl-8,14-bis(2-phenylphenyl)-4,18-bis(trimethylsilyl)-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-nonaen-11-amine;N,N-diphenyl-8,14-bis(2-phenylphenyl)-5,17-bis(trimethylsilyl)-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-nonaen-11-amine.

Molecular Properties

Compound Name8,14-bis[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N,N-diphenyl-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-nonaen-11-amine;4,18-ditert-butyl-8,14-bis[2-(4-tert-butylphenyl)-4-methylphenyl]-11-carbazol-9-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(20),16,18-nonaene;N,N-diphenyl-8,14-bis(2-phenylphenyl)-4,18-bis(trimethylsilyl)-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-nonaen-11-amine;N,N-diphenyl-8,14-bis(2-phenylphenyl)-5,17-bis(trimethylsilyl)-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-nonaen-11-amine
PubChem CID159789905
Molecular FormulaC246H218B4N12Si4
Molecular Weight3508.19 g/mol
Exact Mass3505.75
IUPAC Name8,14-bis[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N,N-diphenyl-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-nonaen-11-amine;4,18-ditert-butyl-8,14-bis[2-(4-tert-butylphenyl)-4-methylphenyl]-11-carbazol-9-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(20),16,18-nonaene;N,N-diphenyl-8,14-bis(2-phenylphenyl)-4,18-bis(trimethylsilyl)-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-nonaen-11-amine;N,N-diphenyl-8,14-bis(2-phenylphenyl)-5,17-bis(trimethylsilyl)-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-nonaen-11-amine
SMILESC[Si](C)(C)c1ccc2c(c1)B1c3cc([Si](C)(C)C)ccc3N(c3ccccc3-c3ccccc3)c3cc(N(c4ccccc4)c4ccccc4)cc(c31)N2c1ccccc1-c1ccccc1.C[Si](C)(C)c1ccc2c(c1)N(c1ccccc1-c1ccccc1)c1cc(N(c3ccccc3)c3ccccc3)cc3c1B2c1ccc([Si](C)(C)C)cc1N3c1ccccc1-c1ccccc1.Cc1ccc(N2c3ccc(C(C)(C)C)cc3B3c4cc(C(C)(C)C)ccc4N(c4ccc(C)cc4-c4ccc(C(C)(C)C)cc4)c4cc(-n5c6ccccc6c6ccccc65)cc2c43)c(-c2ccc(C(C)(C)C)cc2)c1.[2H]c1c([2H])c([2H])c(-c2ccccc2N2c3ccccc3B3c4ccccc4N(c4ccccc4-c4c([2H])c([2H])c([2H])c([2H])c4[2H])c4cc(N(c5ccccc5)c5ccccc5)cc2c43)c([2H])c1[2H]
InChIInChI=1S/C72H72BN3.2C60H54BN3Si2.C54H38BN3/c1-45-23-35-62(56(39-45)47-25-29-49(30-26-47)69(3,4)5)75-64-37-33-51(71(9,10)11)41-58(64)73-59-42-52(72(12,13)14)34-38-65(59)76(63-36-24-46(2)40-57(63)48-27-31-50(32-28-48)70(6,7)8)67-44-53(43-66(75)68(67)73)74-60-21-17-15-19-54(60)55-20-16-18-22-61(55)74;1-65(2,3)48-35-37-56-52(41-48)61-53-42-49(66(4,5)6)36-38-57(53)64(55-34-22-20-32-51(55)44-25-13-8-14-26-44)59-40-47(62(45-27-15-9-16-28-45)46-29-17-10-18-30-46)39-58(60(59)61)63(56)54-33-21-19-31-50(54)43-23-11-7-12-24-43;1-65(2,3)48-35-37-52-56(41-48)63(54-33-21-19-31-50(54)43-23-11-7-12-24-43)58-39-47(62(45-27-15-9-16-28-45)46-29-17-10-18-30-46)40-59-60(58)61(52)53-38-36-49(66(4,5)6)42-57(53)64(59)55-34-22-20-32-51(55)44-25-13-8-14-26-44;1-5-21-39(22-6-1)44-29-13-17-33-48(44)57-50-35-19-15-31-46(50)55-47-32-16-20-36-51(47)58(49-34-18-14-30-45(49)40-23-7-2-8-24-40)53-38-43(37-52(57)54(53)55)56(41-25-9-3-10-26-41)42-27-11-4-12-28-42/h15-44H,1-14H3;2*7-42H,1-6H3;1-38H/i;;;1D,2D,5D,6D,7D,8D,21D,22D,23D,24D
InChIKeyNIKUBAUEUYQVPV-CMKLNWTJSA-N
XLogP57.91
TPSA40.57 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds30
Heavy Atoms266
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003508.19
LogP ≤ 557.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 8,14-bis[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N,N-diphenyl-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-nonaen-11-amine;4,18-ditert-butyl-8,14-bis[2-(4-tert-butylphenyl)-4-methylphenyl]-11-carbazol-9-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(20),16,18-nonaene;N,N-diphenyl-8,14-bis(2-phenylphenyl)-4,18-bis(trimethylsilyl)-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-nonaen-11-amine;N,N-diphenyl-8,14-bis(2-phenylphenyl)-5,17-bis(trimethylsilyl)-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-nonaen-11-amine with MolForge

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Related Compounds

4-tert-butyl-14-(4-tert-butylphenyl)-17-carbazol-9-yl-11-methyl-8-(2-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(20),16,18-nonaene
CID 170663024
25-methyl-21-(4-methylphenyl)-N,N,11,15-tetraphenyl-11,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaen-18-amine;11,15,21,25-tetraphenyl-11,15,21,25-tetraza-1-boranonacyclo[18.14.1.02,14.04,12.05,10.016,35.022,34.024,32.026,31]pentatriaconta-2,4(12),5,7,9,13,16(35),17,19,22,24(32),26,28,30,33-pentadecaene;trimethyl-(11,15,21,25-tetraphenyl-11,15,21,25-tetraza-1-boranonacyclo[18.14.1.02,14.04,12.05,10.016,35.022,34.024,32.026,31]pentatriaconta-2,4(12),5,7,9,13,16,18,20(35),22,24(32),26,28,30,33-pentadecaen-18-yl)silane;trimethyl-(11,15,21-triphenyl-11,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22,24,26-dodecaen-18-yl)silane
CID 158336570
11-carbazol-9-yl-8,14-bis(4-methyl-2,6-diphenylphenyl)-N,N-diphenyl-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-4-amine
CID 158404958
[4-[2-[11-(3,6-ditert-butylcarbazol-9-yl)-14-[2-phenyl-6-(4-trimethylsilylphenyl)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-nonaen-8-yl]-3-phenylphenyl]phenyl]-trimethylsilane
CID 158076266
8-(4-tert-butylphenyl)-11-methyl-5-N,5-N,17-N,17-N-tetraphenyl-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(20),16,18-nonaene-5,17-diamine;4,18-ditert-butyl-8-(4-tert-butylphenyl)-11-methyl-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(20),16,18-nonaene;11-methyl-4,18-diphenyl-8-(2-phenylphenyl)-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(20),16,18-nonaene
CID 158425179
3-[11-(6-tert-butyl-1,2,3,4-tetradeuteriocarbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-18-[3-(N-phenylanilino)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-nonaen-4-yl]-N,N-diphenylaniline
CID 169076576
8,14-bis(2,6-diphenylphenyl)-N,N-diphenyl-4,18-bis(trimethylsilyl)-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-nonaen-11-amine
CID 158076264
9-[11-tert-butyl-8-(4-tert-butyl-2-phenylphenyl)-14-(3,5-diphenylphenyl)-17-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(20),16,18-nonaen-5-yl]-N,N-diphenylcarbazol-3-amine
CID 174136775
[8-(4-tert-butyl-2-phenylphenyl)-11-carbazol-9-yl-14-(3-phenylphenyl)-17-triphenylsilyl-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-nonaen-5-yl]-triphenylsilane
CID 168784239
9-[11-tert-butyl-8-(4-tert-butyl-2-phenylphenyl)-17-carbazol-9-yl-14-(3,5-diphenylphenyl)-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-nonaen-5-yl]-N,N-diphenylcarbazol-3-amine
CID 174136766
14-(4-tert-butyl-2,6-diphenylphenyl)-11,17-di(carbazol-9-yl)-N-(4-carbazol-9-ylphenyl)-8-(2,6-diphenylphenyl)-N-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-nonaen-5-amine
CID 174136661
9-[8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-17-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-nonaen-5-yl]-N,N-diphenylcarbazol-3-amine
CID 174136751

Frequently Asked Questions

What is the IUPAC name of 8,14-bis[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N,N-diphenyl-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-nonaen-11-amine;4,18-ditert-butyl-8,14-bis[2-(4-tert-butylphenyl)-4-methylphenyl]-11-carbazol-9-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(20),16,18-nonaene;N,N-diphenyl-8,14-bis(2-phenylphenyl)-4,18-bis(trimethylsilyl)-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-nonaen-11-amine;N,N-diphenyl-8,14-bis(2-phenylphenyl)-5,17-bis(trimethylsilyl)-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-nonaen-11-amine?
The IUPAC name of 8,14-bis[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N,N-diphenyl-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-nonaen-11-amine;4,18-ditert-butyl-8,14-bis[2-(4-tert-butylphenyl)-4-methylphenyl]-11-carbazol-9-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(20),16,18-nonaene;N,N-diphenyl-8,14-bis(2-phenylphenyl)-4,18-bis(trimethylsilyl)-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-nonaen-11-amine;N,N-diphenyl-8,14-bis(2-phenylphenyl)-5,17-bis(trimethylsilyl)-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-nonaen-11-amine (CID 159789905) is 8,14-bis[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N,N-diphenyl-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-nonaen-11-amine;4,18-ditert-butyl-8,14-bis[2-(4-tert-butylphenyl)-4-methylphenyl]-11-carbazol-9-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(20),16,18-nonaene;N,N-diphenyl-8,14-bis(2-phenylphenyl)-4,18-bis(trimethylsilyl)-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-nonaen-11-amine;N,N-diphenyl-8,14-bis(2-phenylphenyl)-5,17-bis(trimethylsilyl)-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-nonaen-11-amine.
What is the SMILES notation for 8,14-bis[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N,N-diphenyl-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-nonaen-11-amine;4,18-ditert-butyl-8,14-bis[2-(4-tert-butylphenyl)-4-methylphenyl]-11-carbazol-9-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(20),16,18-nonaene;N,N-diphenyl-8,14-bis(2-phenylphenyl)-4,18-bis(trimethylsilyl)-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-nonaen-11-amine;N,N-diphenyl-8,14-bis(2-phenylphenyl)-5,17-bis(trimethylsilyl)-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-nonaen-11-amine?
The canonical SMILES for 8,14-bis[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N,N-diphenyl-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-nonaen-11-amine;4,18-ditert-butyl-8,14-bis[2-(4-tert-butylphenyl)-4-methylphenyl]-11-carbazol-9-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(20),16,18-nonaene;N,N-diphenyl-8,14-bis(2-phenylphenyl)-4,18-bis(trimethylsilyl)-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-nonaen-11-amine;N,N-diphenyl-8,14-bis(2-phenylphenyl)-5,17-bis(trimethylsilyl)-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-nonaen-11-amine is C[Si](C)(C)c1ccc2c(c1)B1c3cc([Si](C)(C)C)ccc3N(c3ccccc3-c3ccccc3)c3cc(N(c4ccccc4)c4ccccc4)cc(c31)N2c1ccccc1-c1ccccc1.C[Si](C)(C)c1ccc2c(c1)N(c1ccccc1-c1ccccc1)c1cc(N(c3ccccc3)c3ccccc3)cc3c1B2c1ccc([Si](C)(C)C)cc1N3c1ccccc1-c1ccccc1.Cc1ccc(N2c3ccc(C(C)(C)C)cc3B3c4cc(C(C)(C)C)ccc4N(c4ccc(C)cc4-c4ccc(C(C)(C)C)cc4)c4cc(-n5c6ccccc6c6ccccc65)cc2c43)c(-c2ccc(C(C)(C)C)cc2)c1.[2H]c1c([2H])c([2H])c(-c2ccccc2N2c3ccccc3B3c4ccccc4N(c4ccccc4-c4c([2H])c([2H])c([2H])c([2H])c4[2H])c4cc(N(c5ccccc5)c5ccccc5)cc2c43)c([2H])c1[2H].
What is the InChIKey of 8,14-bis[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N,N-diphenyl-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-nonaen-11-amine;4,18-ditert-butyl-8,14-bis[2-(4-tert-butylphenyl)-4-methylphenyl]-11-carbazol-9-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(20),16,18-nonaene;N,N-diphenyl-8,14-bis(2-phenylphenyl)-4,18-bis(trimethylsilyl)-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-nonaen-11-amine;N,N-diphenyl-8,14-bis(2-phenylphenyl)-5,17-bis(trimethylsilyl)-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-nonaen-11-amine?
The InChIKey is NIKUBAUEUYQVPV-CMKLNWTJSA-N. The full InChI is InChI=1S/C72H72BN3.2C60H54BN3Si2.C54H38BN3/c1-45-23-35-62(56(39-45)47-25-29-49(30-26-47)69(3,4)5)75-64-37-33-51(71(9,10)11)41-58(64)73-59-42-52(72(12,13)14)34-38-65(59)76(63-36-24-46(2)40-57(63)48-27-31-50(32-28-48)70(6,7)8)67-44-53(43-66(75)68(67)73)74-60-21-17-15-19-54(60)55-20-16-18-22-61(55)74;1-65(2,3)48-35-37-56-52(41-48)61-53-42-49(66(4,5)6)36-38-57(53)64(55-34-22-20-32-51(55)44-25-13-8-14-26-44)59-40-47(62(45-27-15-9-16-28-45)46-29-17-10-18-30-46)39-58(60(59)61)63(56)54-33-21-19-31-50(54)43-23-11-7-12-24-43;1-65(2,3)48-35-37-52-56(41-48)63(54-33-21-19-31-50(54)43-23-11-7-12-24-43)58-39-47(62(45-27-15-9-16-28-45)46-29-17-10-18-30-46)40-59-60(58)61(52)53-38-36-49(66(4,5)6)42-57(53)64(59)55-34-22-20-32-51(55)44-25-13-8-14-26-44;1-5-21-39(22-6-1)44-29-13-17-33-48(44)57-50-35-19-15-31-46(50)55-47-32-16-20-36-51(47)58(49-34-18-14-30-45(49)40-23-7-2-8-24-40)53-38-43(37-52(57)54(53)55)56(41-25-9-3-10-26-41)42-27-11-4-12-28-42/h15-44H,1-14H3;2*7-42H,1-6H3;1-38H/i;;;1D,2D,5D,6D,7D,8D,21D,22D,23D,24D.
What are the key properties of 8,14-bis[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N,N-diphenyl-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-nonaen-11-amine;4,18-ditert-butyl-8,14-bis[2-(4-tert-butylphenyl)-4-methylphenyl]-11-carbazol-9-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(20),16,18-nonaene;N,N-diphenyl-8,14-bis(2-phenylphenyl)-4,18-bis(trimethylsilyl)-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-nonaen-11-amine;N,N-diphenyl-8,14-bis(2-phenylphenyl)-5,17-bis(trimethylsilyl)-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-nonaen-11-amine?
8,14-bis[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N,N-diphenyl-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-nonaen-11-amine;4,18-ditert-butyl-8,14-bis[2-(4-tert-butylphenyl)-4-methylphenyl]-11-carbazol-9-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(20),16,18-nonaene;N,N-diphenyl-8,14-bis(2-phenylphenyl)-4,18-bis(trimethylsilyl)-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-nonaen-11-amine;N,N-diphenyl-8,14-bis(2-phenylphenyl)-5,17-bis(trimethylsilyl)-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-nonaen-11-amine has a molecular weight of 3508.19 g/mol, XLogP of 57.91, 30 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 8,14-bis[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N,N-diphenyl-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-nonaen-11-amine;4,18-ditert-butyl-8,14-bis[2-(4-tert-butylphenyl)-4-methylphenyl]-11-carbazol-9-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(20),16,18-nonaene;N,N-diphenyl-8,14-bis(2-phenylphenyl)-4,18-bis(trimethylsilyl)-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-nonaen-11-amine;N,N-diphenyl-8,14-bis(2-phenylphenyl)-5,17-bis(trimethylsilyl)-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-nonaen-11-amine is sourced from PubChem (CID 159789905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).