15-N,25-N,12,28-tetrakis(2,6-difluorophenyl)-20-fluoro-22-(2-methyl-6-phenylphenyl)-15-N,25-N-diphenyl-18-thia-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine;25-N,12,28-tris(2,6-difluorophenyl)-20-fluoro-22-(2-methyl-6-phenylphenyl)-25-N-phenyl-15-N,15-N-bis(4-phenylphenyl)-18-thia-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine;25-N,12,28-tris(2,6-difluorophenyl)-20-fluoro-25-N-phenyl-15-N,15-N-bis(4-phenylphenyl)-22-[4-(trifluoromethyl)phenyl]-18-thia-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene-15,25-diamine

C255H151B6F26N15S3 — CID 165024584

IUPAC15-N,25-N,12,28-tetrakis(2,6-difluorophenyl)-20-fluoro-22-(2-methyl-6-phenylphenyl)-15-N,25-N-diphenyl-18-thia-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine;25-N,12,28-tris(2,6-difluorophenyl)-20-fluoro-22-(2-methyl-6-phenylphenyl)-25-N-phenyl-15-N,15-N-bis(4-phenylphenyl)-18-thia-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine;25-N,12,28-tris(2,6-difluorophenyl)-20-fluoro-25-N-phenyl-15-N,15-N-bis(4-phenylphenyl)-22-[4-(trifluoromethyl)phenyl]-18-thia-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene-15,25-diamine
SMILESCc1cccc(-c2ccccc2)c1N1c2cc(N(c3ccccc3)c3c(F)cccc3F)cc3c2B(c2ccccc2N3c2c(F)cccc2F)c2cc3c(c(F)c21)Sc1cc(N(c2ccc(-c4ccccc4)cc2)c2ccc(-c4ccccc4)cc2)cc2c1B3c1ccccc1N2c1c(F)cccc1F.Cc1cccc(-c2ccccc2)c1N1c2cc(N(c3ccccc3)c3c(F)cccc3F)cc3c2B(c2ccccc2N3c2c(F)cccc2F)c2cc3c(c(F)c21)Sc1cc(N(c2ccccc2)c2c(F)cccc2F)cc2c1B3c1ccccc1N2c1c(F)cccc1F.Fc1cccc(F)c1N(c1ccccc1)c1cc2c3c(c1)N(c1c(F)cccc1F)c1ccccc1B3c1cc3c(c(F)c1N2c1ccc(C(F)(F)F)cc1)Sc1cc(N(c2ccc(-c4ccccc4)cc2)c2ccc(-c4ccccc4)cc2)cc2c1B3c1ccccc1N2c1c(F)cccc1F
InChIInChI=1S/C91H56B2F7N5S.C85H49B2F10N5S.C79H46B2F9N5S/c1-55-22-18-31-66(60-27-10-4-11-28-60)86(55)105-80-51-64(102(61-29-12-5-13-30-61)88-71(94)34-19-35-72(88)95)50-79-83(80)92(67-32-14-16-40-77(67)103(79)89-73(96)36-20-37-74(89)97)69-54-70-91(85(100)87(69)105)106-82-53-65(52-81-84(82)93(70)68-33-15-17-41-78(68)104(81)90-75(98)38-21-39-76(90)99)101(62-46-42-58(43-47-62)56-23-6-2-7-24-56)63-48-44-59(45-49-63)57-25-8-3-9-26-57;88-65-25-14-26-66(89)81(65)99(55-21-8-3-9-22-55)59-45-73-77-74(46-59)101(82-67(90)27-15-28-68(82)91)71-31-12-10-23-61(71)86(77)63-49-64-84(79(94)80(63)100(73)58-43-37-54(38-44-58)85(95,96)97)103-76-48-60(47-75-78(76)87(64)62-24-11-13-32-72(62)102(75)83-69(92)29-16-30-70(83)93)98(56-39-33-52(34-40-56)50-17-4-1-5-18-50)57-41-35-53(36-42-57)51-19-6-2-7-20-51;1-45-20-15-27-51(46-21-5-2-6-22-46)73(45)95-67-41-49(91(47-23-7-3-8-24-47)75-56(82)30-16-31-57(75)83)40-66-70(67)80(52-28-11-13-38-64(52)93(66)77-60(86)34-18-35-61(77)87)54-44-55-79(72(90)74(54)95)96-69-43-50(92(48-25-9-4-10-26-48)76-58(84)32-17-33-59(76)85)42-68-71(69)81(55)53-29-12-14-39-65(53)94(68)78-62(88)36-19-37-63(78)89/h2-54H,1H3;1-49H;2-44H,1H3
InChIKeyLRGSJRJEQAZOIU-UHFFFAOYSA-N
MW4080.14 g/mol
LogP61.26
Rot. Bonds33

About 15-N,25-N,12,28-tetrakis(2,6-difluorophenyl)-20-fluoro-22-(2-methyl-6-phenylphenyl)-15-N,25-N-diphenyl-18-thia-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine;25-N,12,28-tris(2,6-difluorophenyl)-20-fluoro-22-(2-methyl-6-phenylphenyl)-25-N-phenyl-15-N,15-N-bis(4-phenylphenyl)-18-thia-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine;25-N,12,28-tris(2,6-difluorophenyl)-20-fluoro-25-N-phenyl-15-N,15-N-bis(4-phenylphenyl)-22-[4-(trifluoromethyl)phenyl]-18-thia-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene-15,25-diamine

15-N,25-N,12,28-tetrakis(2,6-difluorophenyl)-20-fluoro-22-(2-methyl-6-phenylphenyl)-15-N,25-N-diphenyl-18-thia-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine;25-N,12,28-tris(2,6-difluorophenyl)-20-fluoro-22-(2-methyl-6-phenylphenyl)-25-N-phenyl-15-N,15-N-bis(4-phenylphenyl)-18-thia-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine;25-N,12,28-tris(2,6-difluorophenyl)-20-fluoro-25-N-phenyl-15-N,15-N-bis(4-phenylphenyl)-22-[4-(trifluoromethyl)phenyl]-18-thia-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene-15,25-diamine (PubChem CID 165024584) has the molecular formula C255H151B6F26N15S3 and a molecular weight of 4080.14 g/mol. Its IUPAC name is 15-N,25-N,12,28-tetrakis(2,6-difluorophenyl)-20-fluoro-22-(2-methyl-6-phenylphenyl)-15-N,25-N-diphenyl-18-thia-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine;25-N,12,28-tris(2,6-difluorophenyl)-20-fluoro-22-(2-methyl-6-phenylphenyl)-25-N-phenyl-15-N,15-N-bis(4-phenylphenyl)-18-thia-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine;25-N,12,28-tris(2,6-difluorophenyl)-20-fluoro-25-N-phenyl-15-N,15-N-bis(4-phenylphenyl)-22-[4-(trifluoromethyl)phenyl]-18-thia-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene-15,25-diamine.

Molecular Properties

Compound Name15-N,25-N,12,28-tetrakis(2,6-difluorophenyl)-20-fluoro-22-(2-methyl-6-phenylphenyl)-15-N,25-N-diphenyl-18-thia-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine;25-N,12,28-tris(2,6-difluorophenyl)-20-fluoro-22-(2-methyl-6-phenylphenyl)-25-N-phenyl-15-N,15-N-bis(4-phenylphenyl)-18-thia-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine;25-N,12,28-tris(2,6-difluorophenyl)-20-fluoro-25-N-phenyl-15-N,15-N-bis(4-phenylphenyl)-22-[4-(trifluoromethyl)phenyl]-18-thia-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene-15,25-diamine
PubChem CID165024584
Molecular FormulaC255H151B6F26N15S3
Molecular Weight4080.14 g/mol
Exact Mass4078.16
IUPAC Name15-N,25-N,12,28-tetrakis(2,6-difluorophenyl)-20-fluoro-22-(2-methyl-6-phenylphenyl)-15-N,25-N-diphenyl-18-thia-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine;25-N,12,28-tris(2,6-difluorophenyl)-20-fluoro-22-(2-methyl-6-phenylphenyl)-25-N-phenyl-15-N,15-N-bis(4-phenylphenyl)-18-thia-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine;25-N,12,28-tris(2,6-difluorophenyl)-20-fluoro-25-N-phenyl-15-N,15-N-bis(4-phenylphenyl)-22-[4-(trifluoromethyl)phenyl]-18-thia-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene-15,25-diamine
SMILESCc1cccc(-c2ccccc2)c1N1c2cc(N(c3ccccc3)c3c(F)cccc3F)cc3c2B(c2ccccc2N3c2c(F)cccc2F)c2cc3c(c(F)c21)Sc1cc(N(c2ccc(-c4ccccc4)cc2)c2ccc(-c4ccccc4)cc2)cc2c1B3c1ccccc1N2c1c(F)cccc1F.Cc1cccc(-c2ccccc2)c1N1c2cc(N(c3ccccc3)c3c(F)cccc3F)cc3c2B(c2ccccc2N3c2c(F)cccc2F)c2cc3c(c(F)c21)Sc1cc(N(c2ccccc2)c2c(F)cccc2F)cc2c1B3c1ccccc1N2c1c(F)cccc1F.Fc1cccc(F)c1N(c1ccccc1)c1cc2c3c(c1)N(c1c(F)cccc1F)c1ccccc1B3c1cc3c(c(F)c1N2c1ccc(C(F)(F)F)cc1)Sc1cc(N(c2ccc(-c4ccccc4)cc2)c2ccc(-c4ccccc4)cc2)cc2c1B3c1ccccc1N2c1c(F)cccc1F
InChIInChI=1S/C91H56B2F7N5S.C85H49B2F10N5S.C79H46B2F9N5S/c1-55-22-18-31-66(60-27-10-4-11-28-60)86(55)105-80-51-64(102(61-29-12-5-13-30-61)88-71(94)34-19-35-72(88)95)50-79-83(80)92(67-32-14-16-40-77(67)103(79)89-73(96)36-20-37-74(89)97)69-54-70-91(85(100)87(69)105)106-82-53-65(52-81-84(82)93(70)68-33-15-17-41-78(68)104(81)90-75(98)38-21-39-76(90)99)101(62-46-42-58(43-47-62)56-23-6-2-7-24-56)63-48-44-59(45-49-63)57-25-8-3-9-26-57;88-65-25-14-26-66(89)81(65)99(55-21-8-3-9-22-55)59-45-73-77-74(46-59)101(82-67(90)27-15-28-68(82)91)71-31-12-10-23-61(71)86(77)63-49-64-84(79(94)80(63)100(73)58-43-37-54(38-44-58)85(95,96)97)103-76-48-60(47-75-78(76)87(64)62-24-11-13-32-72(62)102(75)83-69(92)29-16-30-70(83)93)98(56-39-33-52(34-40-56)50-17-4-1-5-18-50)57-41-35-53(36-42-57)51-19-6-2-7-20-51;1-45-20-15-27-51(46-21-5-2-6-22-46)73(45)95-67-41-49(91(47-23-7-3-8-24-47)75-56(82)30-16-31-57(75)83)40-66-70(67)80(52-28-11-13-38-64(52)93(66)77-60(86)34-18-35-61(77)87)54-44-55-79(72(90)74(54)95)96-69-43-50(92(48-25-9-4-10-26-48)76-58(84)32-17-33-59(76)85)42-68-71(69)81(55)53-29-12-14-39-65(53)94(68)78-62(88)36-19-37-63(78)89/h2-54H,1H3;1-49H;2-44H,1H3
InChIKeyLRGSJRJEQAZOIU-UHFFFAOYSA-N
XLogP61.26
TPSA48.60 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds33
Heavy Atoms305
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004080.14
LogP ≤ 561.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Analyze 15-N,25-N,12,28-tetrakis(2,6-difluorophenyl)-20-fluoro-22-(2-methyl-6-phenylphenyl)-15-N,25-N-diphenyl-18-thia-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine;25-N,12,28-tris(2,6-difluorophenyl)-20-fluoro-22-(2-methyl-6-phenylphenyl)-25-N-phenyl-15-N,15-N-bis(4-phenylphenyl)-18-thia-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine;25-N,12,28-tris(2,6-difluorophenyl)-20-fluoro-25-N-phenyl-15-N,15-N-bis(4-phenylphenyl)-22-[4-(trifluoromethyl)phenyl]-18-thia-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene-15,25-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-N,25-N,12,28-tetrakis(2,6-difluorophenyl)-20-fluoro-22-(2-methyl-6-phenylphenyl)-15-N,25-N-diphenyl-18-thia-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine;25-N,12,28-tris(2,6-difluorophenyl)-20-fluoro-22-(2-methyl-6-phenylphenyl)-25-N-phenyl-15-N,15-N-bis(4-phenylphenyl)-18-thia-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine;25-N,12,28-tris(2,6-difluorophenyl)-20-fluoro-25-N-phenyl-15-N,15-N-bis(4-phenylphenyl)-22-[4-(trifluoromethyl)phenyl]-18-thia-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene-15,25-diamine?
The IUPAC name of 15-N,25-N,12,28-tetrakis(2,6-difluorophenyl)-20-fluoro-22-(2-methyl-6-phenylphenyl)-15-N,25-N-diphenyl-18-thia-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine;25-N,12,28-tris(2,6-difluorophenyl)-20-fluoro-22-(2-methyl-6-phenylphenyl)-25-N-phenyl-15-N,15-N-bis(4-phenylphenyl)-18-thia-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine;25-N,12,28-tris(2,6-difluorophenyl)-20-fluoro-25-N-phenyl-15-N,15-N-bis(4-phenylphenyl)-22-[4-(trifluoromethyl)phenyl]-18-thia-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene-15,25-diamine (CID 165024584) is 15-N,25-N,12,28-tetrakis(2,6-difluorophenyl)-20-fluoro-22-(2-methyl-6-phenylphenyl)-15-N,25-N-diphenyl-18-thia-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine;25-N,12,28-tris(2,6-difluorophenyl)-20-fluoro-22-(2-methyl-6-phenylphenyl)-25-N-phenyl-15-N,15-N-bis(4-phenylphenyl)-18-thia-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine;25-N,12,28-tris(2,6-difluorophenyl)-20-fluoro-25-N-phenyl-15-N,15-N-bis(4-phenylphenyl)-22-[4-(trifluoromethyl)phenyl]-18-thia-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene-15,25-diamine.
What is the SMILES notation for 15-N,25-N,12,28-tetrakis(2,6-difluorophenyl)-20-fluoro-22-(2-methyl-6-phenylphenyl)-15-N,25-N-diphenyl-18-thia-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine;25-N,12,28-tris(2,6-difluorophenyl)-20-fluoro-22-(2-methyl-6-phenylphenyl)-25-N-phenyl-15-N,15-N-bis(4-phenylphenyl)-18-thia-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine;25-N,12,28-tris(2,6-difluorophenyl)-20-fluoro-25-N-phenyl-15-N,15-N-bis(4-phenylphenyl)-22-[4-(trifluoromethyl)phenyl]-18-thia-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene-15,25-diamine?
The canonical SMILES for 15-N,25-N,12,28-tetrakis(2,6-difluorophenyl)-20-fluoro-22-(2-methyl-6-phenylphenyl)-15-N,25-N-diphenyl-18-thia-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine;25-N,12,28-tris(2,6-difluorophenyl)-20-fluoro-22-(2-methyl-6-phenylphenyl)-25-N-phenyl-15-N,15-N-bis(4-phenylphenyl)-18-thia-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine;25-N,12,28-tris(2,6-difluorophenyl)-20-fluoro-25-N-phenyl-15-N,15-N-bis(4-phenylphenyl)-22-[4-(trifluoromethyl)phenyl]-18-thia-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene-15,25-diamine is Cc1cccc(-c2ccccc2)c1N1c2cc(N(c3ccccc3)c3c(F)cccc3F)cc3c2B(c2ccccc2N3c2c(F)cccc2F)c2cc3c(c(F)c21)Sc1cc(N(c2ccc(-c4ccccc4)cc2)c2ccc(-c4ccccc4)cc2)cc2c1B3c1ccccc1N2c1c(F)cccc1F.Cc1cccc(-c2ccccc2)c1N1c2cc(N(c3ccccc3)c3c(F)cccc3F)cc3c2B(c2ccccc2N3c2c(F)cccc2F)c2cc3c(c(F)c21)Sc1cc(N(c2ccccc2)c2c(F)cccc2F)cc2c1B3c1ccccc1N2c1c(F)cccc1F.Fc1cccc(F)c1N(c1ccccc1)c1cc2c3c(c1)N(c1c(F)cccc1F)c1ccccc1B3c1cc3c(c(F)c1N2c1ccc(C(F)(F)F)cc1)Sc1cc(N(c2ccc(-c4ccccc4)cc2)c2ccc(-c4ccccc4)cc2)cc2c1B3c1ccccc1N2c1c(F)cccc1F.
What is the InChIKey of 15-N,25-N,12,28-tetrakis(2,6-difluorophenyl)-20-fluoro-22-(2-methyl-6-phenylphenyl)-15-N,25-N-diphenyl-18-thia-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine;25-N,12,28-tris(2,6-difluorophenyl)-20-fluoro-22-(2-methyl-6-phenylphenyl)-25-N-phenyl-15-N,15-N-bis(4-phenylphenyl)-18-thia-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine;25-N,12,28-tris(2,6-difluorophenyl)-20-fluoro-25-N-phenyl-15-N,15-N-bis(4-phenylphenyl)-22-[4-(trifluoromethyl)phenyl]-18-thia-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene-15,25-diamine?
The InChIKey is LRGSJRJEQAZOIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C91H56B2F7N5S.C85H49B2F10N5S.C79H46B2F9N5S/c1-55-22-18-31-66(60-27-10-4-11-28-60)86(55)105-80-51-64(102(61-29-12-5-13-30-61)88-71(94)34-19-35-72(88)95)50-79-83(80)92(67-32-14-16-40-77(67)103(79)89-73(96)36-20-37-74(89)97)69-54-70-91(85(100)87(69)105)106-82-53-65(52-81-84(82)93(70)68-33-15-17-41-78(68)104(81)90-75(98)38-21-39-76(90)99)101(62-46-42-58(43-47-62)56-23-6-2-7-24-56)63-48-44-59(45-49-63)57-25-8-3-9-26-57;88-65-25-14-26-66(89)81(65)99(55-21-8-3-9-22-55)59-45-73-77-74(46-59)101(82-67(90)27-15-28-68(82)91)71-31-12-10-23-61(71)86(77)63-49-64-84(79(94)80(63)100(73)58-43-37-54(38-44-58)85(95,96)97)103-76-48-60(47-75-78(76)87(64)62-24-11-13-32-72(62)102(75)83-69(92)29-16-30-70(83)93)98(56-39-33-52(34-40-56)50-17-4-1-5-18-50)57-41-35-53(36-42-57)51-19-6-2-7-20-51;1-45-20-15-27-51(46-21-5-2-6-22-46)73(45)95-67-41-49(91(47-23-7-3-8-24-47)75-56(82)30-16-31-57(75)83)40-66-70(67)80(52-28-11-13-38-64(52)93(66)77-60(86)34-18-35-61(77)87)54-44-55-79(72(90)74(54)95)96-69-43-50(92(48-25-9-4-10-26-48)76-58(84)32-17-33-59(76)85)42-68-71(69)81(55)53-29-12-14-39-65(53)94(68)78-62(88)36-19-37-63(78)89/h2-54H,1H3;1-49H;2-44H,1H3.
What are the key properties of 15-N,25-N,12,28-tetrakis(2,6-difluorophenyl)-20-fluoro-22-(2-methyl-6-phenylphenyl)-15-N,25-N-diphenyl-18-thia-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine;25-N,12,28-tris(2,6-difluorophenyl)-20-fluoro-22-(2-methyl-6-phenylphenyl)-25-N-phenyl-15-N,15-N-bis(4-phenylphenyl)-18-thia-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine;25-N,12,28-tris(2,6-difluorophenyl)-20-fluoro-25-N-phenyl-15-N,15-N-bis(4-phenylphenyl)-22-[4-(trifluoromethyl)phenyl]-18-thia-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene-15,25-diamine?
15-N,25-N,12,28-tetrakis(2,6-difluorophenyl)-20-fluoro-22-(2-methyl-6-phenylphenyl)-15-N,25-N-diphenyl-18-thia-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine;25-N,12,28-tris(2,6-difluorophenyl)-20-fluoro-22-(2-methyl-6-phenylphenyl)-25-N-phenyl-15-N,15-N-bis(4-phenylphenyl)-18-thia-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine;25-N,12,28-tris(2,6-difluorophenyl)-20-fluoro-25-N-phenyl-15-N,15-N-bis(4-phenylphenyl)-22-[4-(trifluoromethyl)phenyl]-18-thia-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene-15,25-diamine has a molecular weight of 4080.14 g/mol, XLogP of 61.26, 33 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 15-N,25-N,12,28-tetrakis(2,6-difluorophenyl)-20-fluoro-22-(2-methyl-6-phenylphenyl)-15-N,25-N-diphenyl-18-thia-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine;25-N,12,28-tris(2,6-difluorophenyl)-20-fluoro-22-(2-methyl-6-phenylphenyl)-25-N-phenyl-15-N,15-N-bis(4-phenylphenyl)-18-thia-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine;25-N,12,28-tris(2,6-difluorophenyl)-20-fluoro-25-N-phenyl-15-N,15-N-bis(4-phenylphenyl)-22-[4-(trifluoromethyl)phenyl]-18-thia-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene-15,25-diamine is sourced from PubChem (CID 165024584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).