11-[4-[2-(3-tert-butylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-8,14-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-nonaene;11-[4-[2-(3,6-ditert-butylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-8,14-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-nonaene;11-[4-[2-(3,6-diphenylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-8,14-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-nonaene;11-[4-[5-(2,6-diphenylpyrimidin-4-yl)-2-(3-phenylcarbazol-9-yl)phenyl]phenyl]-8,14-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-nonaene

C310H220B4N20 — CID 158913304

IUPAC11-[4-[2-(3-tert-butylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-8,14-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-nonaene;11-[4-[2-(3,6-ditert-butylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-8,14-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-nonaene;11-[4-[2-(3,6-diphenylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-8,14-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-nonaene;11-[4-[5-(2,6-diphenylpyrimidin-4-yl)-2-(3-phenylcarbazol-9-yl)phenyl]phenyl]-8,14-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-nonaene
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc1-c1ccc(-c2cc3c4c(c2)N(c2ccccc2)c2ccccc2B4c2ccccc2N3c2ccccc2)cc1.CC(C)(C)c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc1-c1ccc(-c2cc3c4c(c2)N(c2ccccc2)c2ccccc2B4c2ccccc2N3c2ccccc2)cc1.c1ccc(-c2ccc3c(c2)c2cc(-c4ccccc4)ccc2n3-c2ccc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc2-c2ccc(-c3cc4c5c(c3)N(c3ccccc3)c3ccccc3B5c3ccccc3N4c3ccccc3)cc2)cc1.c1ccc(-c2ccc3c(c2)c2ccccc2n3-c2ccc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc2-c2ccc(-c3cc4c5c(c3)N(c3ccccc3)c3ccccc3B5c3ccccc3N4c3ccccc3)cc2)cc1
InChIInChI=1S/C82H54BN5.C78H62BN5.C76H50BN5.C74H54BN5/c1-7-23-55(24-8-1)61-43-46-75-68(49-61)69-50-62(56-25-9-2-10-26-56)44-47-76(69)88(75)74-48-45-63(73-54-72(59-27-11-3-12-28-59)84-82(85-73)60-29-13-4-14-30-60)51-67(74)58-41-39-57(40-42-58)64-52-79-81-80(53-64)87(66-33-17-6-18-34-66)78-38-22-20-36-71(78)83(81)70-35-19-21-37-77(70)86(79)65-31-15-5-16-32-65;1-77(2,3)57-40-43-69-62(48-57)63-49-58(78(4,5)6)41-44-70(63)84(69)68-42-39-55(67-50-66(53-23-11-7-12-24-53)80-76(81-67)54-25-13-8-14-26-54)45-61(68)52-37-35-51(36-38-52)56-46-73-75-74(47-56)83(60-29-17-10-18-30-60)72-34-22-20-32-65(72)79(75)64-31-19-21-33-71(64)82(73)59-27-15-9-16-28-59;1-6-22-51(23-7-1)56-42-44-70-63(46-56)61-32-16-19-35-68(61)82(70)69-45-43-57(67-50-66(54-24-8-2-9-25-54)78-76(79-67)55-26-10-3-11-27-55)47-62(69)53-40-38-52(39-41-53)58-48-73-75-74(49-58)81(60-30-14-5-15-31-60)72-37-21-18-34-65(72)77(75)64-33-17-20-36-71(64)80(73)59-28-12-4-13-29-59;1-74(2,3)55-41-43-67-60(47-55)58-30-16-19-33-65(58)80(67)66-42-40-53(64-48-63(51-22-8-4-9-23-51)76-73(77-64)52-24-10-5-11-25-52)44-59(66)50-38-36-49(37-39-50)54-45-70-72-71(46-54)79(57-28-14-7-15-29-57)69-35-21-18-32-62(69)75(72)61-31-17-20-34-68(61)78(70)56-26-12-6-13-27-56/h1-54H;7-50H,1-6H3;1-50H;4-48H,1-3H3
InChIKeyJGXOOTWMFHTPTO-UHFFFAOYSA-N
MW4268.56 g/mol
LogP72.86
Rot. Bonds35

About 11-[4-[2-(3-tert-butylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-8,14-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-nonaene;11-[4-[2-(3,6-ditert-butylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-8,14-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-nonaene;11-[4-[2-(3,6-diphenylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-8,14-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-nonaene;11-[4-[5-(2,6-diphenylpyrimidin-4-yl)-2-(3-phenylcarbazol-9-yl)phenyl]phenyl]-8,14-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-nonaene

11-[4-[2-(3-tert-butylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-8,14-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-nonaene;11-[4-[2-(3,6-ditert-butylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-8,14-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-nonaene;11-[4-[2-(3,6-diphenylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-8,14-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-nonaene;11-[4-[5-(2,6-diphenylpyrimidin-4-yl)-2-(3-phenylcarbazol-9-yl)phenyl]phenyl]-8,14-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-nonaene (PubChem CID 158913304) has the molecular formula C310H220B4N20 and a molecular weight of 4268.56 g/mol. Its IUPAC name is 11-[4-[2-(3-tert-butylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-8,14-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-nonaene;11-[4-[2-(3,6-ditert-butylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-8,14-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-nonaene;11-[4-[2-(3,6-diphenylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-8,14-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-nonaene;11-[4-[5-(2,6-diphenylpyrimidin-4-yl)-2-(3-phenylcarbazol-9-yl)phenyl]phenyl]-8,14-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-nonaene.

Molecular Properties

Compound Name11-[4-[2-(3-tert-butylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-8,14-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-nonaene;11-[4-[2-(3,6-ditert-butylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-8,14-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-nonaene;11-[4-[2-(3,6-diphenylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-8,14-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-nonaene;11-[4-[5-(2,6-diphenylpyrimidin-4-yl)-2-(3-phenylcarbazol-9-yl)phenyl]phenyl]-8,14-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-nonaene
PubChem CID158913304
Molecular FormulaC310H220B4N20
Molecular Weight4268.56 g/mol
Exact Mass4265.82
IUPAC Name11-[4-[2-(3-tert-butylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-8,14-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-nonaene;11-[4-[2-(3,6-ditert-butylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-8,14-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-nonaene;11-[4-[2-(3,6-diphenylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-8,14-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-nonaene;11-[4-[5-(2,6-diphenylpyrimidin-4-yl)-2-(3-phenylcarbazol-9-yl)phenyl]phenyl]-8,14-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-nonaene
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc1-c1ccc(-c2cc3c4c(c2)N(c2ccccc2)c2ccccc2B4c2ccccc2N3c2ccccc2)cc1.CC(C)(C)c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc1-c1ccc(-c2cc3c4c(c2)N(c2ccccc2)c2ccccc2B4c2ccccc2N3c2ccccc2)cc1.c1ccc(-c2ccc3c(c2)c2cc(-c4ccccc4)ccc2n3-c2ccc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc2-c2ccc(-c3cc4c5c(c3)N(c3ccccc3)c3ccccc3B5c3ccccc3N4c3ccccc3)cc2)cc1.c1ccc(-c2ccc3c(c2)c2ccccc2n3-c2ccc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc2-c2ccc(-c3cc4c5c(c3)N(c3ccccc3)c3ccccc3B5c3ccccc3N4c3ccccc3)cc2)cc1
InChIInChI=1S/C82H54BN5.C78H62BN5.C76H50BN5.C74H54BN5/c1-7-23-55(24-8-1)61-43-46-75-68(49-61)69-50-62(56-25-9-2-10-26-56)44-47-76(69)88(75)74-48-45-63(73-54-72(59-27-11-3-12-28-59)84-82(85-73)60-29-13-4-14-30-60)51-67(74)58-41-39-57(40-42-58)64-52-79-81-80(53-64)87(66-33-17-6-18-34-66)78-38-22-20-36-71(78)83(81)70-35-19-21-37-77(70)86(79)65-31-15-5-16-32-65;1-77(2,3)57-40-43-69-62(48-57)63-49-58(78(4,5)6)41-44-70(63)84(69)68-42-39-55(67-50-66(53-23-11-7-12-24-53)80-76(81-67)54-25-13-8-14-26-54)45-61(68)52-37-35-51(36-38-52)56-46-73-75-74(47-56)83(60-29-17-10-18-30-60)72-34-22-20-32-65(72)79(75)64-31-19-21-33-71(64)82(73)59-27-15-9-16-28-59;1-6-22-51(23-7-1)56-42-44-70-63(46-56)61-32-16-19-35-68(61)82(70)69-45-43-57(67-50-66(54-24-8-2-9-25-54)78-76(79-67)55-26-10-3-11-27-55)47-62(69)53-40-38-52(39-41-53)58-48-73-75-74(49-58)81(60-30-14-5-15-31-60)72-37-21-18-34-65(72)77(75)64-33-17-20-36-71(64)80(73)59-28-12-4-13-29-59;1-74(2,3)55-41-43-67-60(47-55)58-30-16-19-33-65(58)80(67)66-42-40-53(64-48-63(51-22-8-4-9-23-51)76-73(77-64)52-24-10-5-11-25-52)44-59(66)50-38-36-49(37-39-50)54-45-70-72-71(46-54)79(57-28-14-7-15-29-57)69-35-21-18-32-62(69)75(72)61-31-17-20-34-68(61)78(70)56-26-12-6-13-27-56/h1-54H;7-50H,1-6H3;1-50H;4-48H,1-3H3
InChIKeyJGXOOTWMFHTPTO-UHFFFAOYSA-N
XLogP72.86
TPSA148.76 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds35
Heavy Atoms334
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004268.56
LogP ≤ 572.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Analyze 11-[4-[2-(3-tert-butylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-8,14-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-nonaene;11-[4-[2-(3,6-ditert-butylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-8,14-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-nonaene;11-[4-[2-(3,6-diphenylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-8,14-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-nonaene;11-[4-[5-(2,6-diphenylpyrimidin-4-yl)-2-(3-phenylcarbazol-9-yl)phenyl]phenyl]-8,14-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-nonaene with MolForge

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Related Compounds

11-[4-[4-[5-(2,6-diphenylpyrimidin-4-yl)-2-(3-phenylcarbazol-9-yl)phenyl]-6-phenylpyrimidin-2-yl]phenyl]-8,14-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-nonaene
CID 155786061
11-[3-[4-[2-(3-tert-butylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-8,14-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-nonaene
CID 155785960
11-[4-[4-[5-(4,6-diphenylpyrimidin-2-yl)-2-(3-phenylcarbazol-9-yl)phenyl]-6-phenylpyrimidin-2-yl]phenyl]-8,14-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-nonaene
CID 155785141
11-[3-[4-[5-(2,6-diphenylpyrimidin-4-yl)-2-(3-phenylcarbazol-9-yl)phenyl]-6-phenylpyrimidin-2-yl]phenyl]-8,14-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-nonaene
CID 155785737
11-[4-[4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]phenyl]-6-phenylpyrimidin-2-yl]phenyl]-8,14-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-nonaene
CID 155785768
11-[6-tert-butyl-9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-5,8,14,17-tetraphenyl-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;11-[9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7-phenylcarbazol-3-yl]-5,8,14,17-tetraphenyl-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 158190294
8-[3-[3-[2-[2-(3-tert-butylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenylpyrimidin-4-yl]phenyl]phenyl]-14-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
CID 155785286
11-[3-[4-[5-(4,6-diphenylpyrimidin-2-yl)-2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-8,14-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-nonaene
CID 155785743
8-[3-[4-[2-(3,6-diphenylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]-14-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
CID 155785338
11-[9-[2,4-bis(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-3-yl]-8,14-bis(3,5-ditert-butylphenyl)-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
CID 155763356
8-[3-[4-[5-(2,6-diphenylpyrimidin-4-yl)-2-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]phenyl]phenyl]-14-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
CID 155785451
11-[3-[4-[2-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenylpyrimidin-2-yl]phenyl]-8,14-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-nonaene
CID 155785290

Frequently Asked Questions

What is the IUPAC name of 11-[4-[2-(3-tert-butylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-8,14-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-nonaene;11-[4-[2-(3,6-ditert-butylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-8,14-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-nonaene;11-[4-[2-(3,6-diphenylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-8,14-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-nonaene;11-[4-[5-(2,6-diphenylpyrimidin-4-yl)-2-(3-phenylcarbazol-9-yl)phenyl]phenyl]-8,14-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-nonaene?
The IUPAC name of 11-[4-[2-(3-tert-butylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-8,14-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-nonaene;11-[4-[2-(3,6-ditert-butylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-8,14-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-nonaene;11-[4-[2-(3,6-diphenylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-8,14-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-nonaene;11-[4-[5-(2,6-diphenylpyrimidin-4-yl)-2-(3-phenylcarbazol-9-yl)phenyl]phenyl]-8,14-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-nonaene (CID 158913304) is 11-[4-[2-(3-tert-butylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-8,14-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-nonaene;11-[4-[2-(3,6-ditert-butylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-8,14-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-nonaene;11-[4-[2-(3,6-diphenylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-8,14-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-nonaene;11-[4-[5-(2,6-diphenylpyrimidin-4-yl)-2-(3-phenylcarbazol-9-yl)phenyl]phenyl]-8,14-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-nonaene.
What is the SMILES notation for 11-[4-[2-(3-tert-butylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-8,14-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-nonaene;11-[4-[2-(3,6-ditert-butylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-8,14-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-nonaene;11-[4-[2-(3,6-diphenylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-8,14-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-nonaene;11-[4-[5-(2,6-diphenylpyrimidin-4-yl)-2-(3-phenylcarbazol-9-yl)phenyl]phenyl]-8,14-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-nonaene?
The canonical SMILES for 11-[4-[2-(3-tert-butylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-8,14-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-nonaene;11-[4-[2-(3,6-ditert-butylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-8,14-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-nonaene;11-[4-[2-(3,6-diphenylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-8,14-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-nonaene;11-[4-[5-(2,6-diphenylpyrimidin-4-yl)-2-(3-phenylcarbazol-9-yl)phenyl]phenyl]-8,14-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-nonaene is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc1-c1ccc(-c2cc3c4c(c2)N(c2ccccc2)c2ccccc2B4c2ccccc2N3c2ccccc2)cc1.CC(C)(C)c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc1-c1ccc(-c2cc3c4c(c2)N(c2ccccc2)c2ccccc2B4c2ccccc2N3c2ccccc2)cc1.c1ccc(-c2ccc3c(c2)c2cc(-c4ccccc4)ccc2n3-c2ccc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc2-c2ccc(-c3cc4c5c(c3)N(c3ccccc3)c3ccccc3B5c3ccccc3N4c3ccccc3)cc2)cc1.c1ccc(-c2ccc3c(c2)c2ccccc2n3-c2ccc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc2-c2ccc(-c3cc4c5c(c3)N(c3ccccc3)c3ccccc3B5c3ccccc3N4c3ccccc3)cc2)cc1.
What is the InChIKey of 11-[4-[2-(3-tert-butylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-8,14-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-nonaene;11-[4-[2-(3,6-ditert-butylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-8,14-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-nonaene;11-[4-[2-(3,6-diphenylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-8,14-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-nonaene;11-[4-[5-(2,6-diphenylpyrimidin-4-yl)-2-(3-phenylcarbazol-9-yl)phenyl]phenyl]-8,14-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-nonaene?
The InChIKey is JGXOOTWMFHTPTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H54BN5.C78H62BN5.C76H50BN5.C74H54BN5/c1-7-23-55(24-8-1)61-43-46-75-68(49-61)69-50-62(56-25-9-2-10-26-56)44-47-76(69)88(75)74-48-45-63(73-54-72(59-27-11-3-12-28-59)84-82(85-73)60-29-13-4-14-30-60)51-67(74)58-41-39-57(40-42-58)64-52-79-81-80(53-64)87(66-33-17-6-18-34-66)78-38-22-20-36-71(78)83(81)70-35-19-21-37-77(70)86(79)65-31-15-5-16-32-65;1-77(2,3)57-40-43-69-62(48-57)63-49-58(78(4,5)6)41-44-70(63)84(69)68-42-39-55(67-50-66(53-23-11-7-12-24-53)80-76(81-67)54-25-13-8-14-26-54)45-61(68)52-37-35-51(36-38-52)56-46-73-75-74(47-56)83(60-29-17-10-18-30-60)72-34-22-20-32-65(72)79(75)64-31-19-21-33-71(64)82(73)59-27-15-9-16-28-59;1-6-22-51(23-7-1)56-42-44-70-63(46-56)61-32-16-19-35-68(61)82(70)69-45-43-57(67-50-66(54-24-8-2-9-25-54)78-76(79-67)55-26-10-3-11-27-55)47-62(69)53-40-38-52(39-41-53)58-48-73-75-74(49-58)81(60-30-14-5-15-31-60)72-37-21-18-34-65(72)77(75)64-33-17-20-36-71(64)80(73)59-28-12-4-13-29-59;1-74(2,3)55-41-43-67-60(47-55)58-30-16-19-33-65(58)80(67)66-42-40-53(64-48-63(51-22-8-4-9-23-51)76-73(77-64)52-24-10-5-11-25-52)44-59(66)50-38-36-49(37-39-50)54-45-70-72-71(46-54)79(57-28-14-7-15-29-57)69-35-21-18-32-62(69)75(72)61-31-17-20-34-68(61)78(70)56-26-12-6-13-27-56/h1-54H;7-50H,1-6H3;1-50H;4-48H,1-3H3.
What are the key properties of 11-[4-[2-(3-tert-butylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-8,14-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-nonaene;11-[4-[2-(3,6-ditert-butylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-8,14-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-nonaene;11-[4-[2-(3,6-diphenylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-8,14-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-nonaene;11-[4-[5-(2,6-diphenylpyrimidin-4-yl)-2-(3-phenylcarbazol-9-yl)phenyl]phenyl]-8,14-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-nonaene?
11-[4-[2-(3-tert-butylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-8,14-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-nonaene;11-[4-[2-(3,6-ditert-butylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-8,14-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-nonaene;11-[4-[2-(3,6-diphenylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-8,14-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-nonaene;11-[4-[5-(2,6-diphenylpyrimidin-4-yl)-2-(3-phenylcarbazol-9-yl)phenyl]phenyl]-8,14-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-nonaene has a molecular weight of 4268.56 g/mol, XLogP of 72.86, 35 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[4-[2-(3-tert-butylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-8,14-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-nonaene;11-[4-[2-(3,6-ditert-butylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-8,14-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-nonaene;11-[4-[2-(3,6-diphenylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-8,14-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-nonaene;11-[4-[5-(2,6-diphenylpyrimidin-4-yl)-2-(3-phenylcarbazol-9-yl)phenyl]phenyl]-8,14-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-nonaene is sourced from PubChem (CID 158913304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).