CID 159542748

C318H214B8Br8I3N19O9 — CID 159542748

IUPAC—
SMILESBrB(Br)Br.Brc1cc(Br)cc(Oc2ccccc2)c1.Brc1cc(Oc2ccccc2)cc(N(c2ccccc2)c2ccccc2)c1.Brc1ccc2c3ccc(Br)cc3n(-c3ccccc3)c2c1.IB(I)I.c1ccc(N2c3cc4c(cc3B3c5ccccc5N5c6ccccc6B6c7ccccc7Oc7cc2c3c5c76)c2cc3c(cc2n4-c2ccccc2)N(c2ccccc2)c2cc4c5c6c2B3c2ccccc2N6c2ccccc2B5c2ccccc2O4)cc1.c1ccc(Nc2cc(Oc3ccccc3)cc(N(c3ccccc3)c3ccccc3)c2)cc1.c1ccc(Oc2cc(N(c3ccccc3)c3ccccc3)cc(N(c3ccccc3)c3ccc4c5ccc(N(c6ccccc6)c6cc(Oc7ccccc7)cc(N(c7ccccc7)c7ccccc7)c6)cc5n(-c5ccccc5)c4c3)c2)cc1.c1ccc(Oc2cc3c4c(c2)N(c2ccccc2)c2cc5c(cc2B4c2ccccc2N3c2ccccc2)c2cc3c(cc2n5-c2ccccc2)N(c2ccccc2)c2cc(Oc4ccccc4)cc4c2B3c2ccccc2N4c2ccccc2)cc1
InChIInChI=1S/C78H45B4N5O2.C78H51B2N5O2.C78H57N5O2.C30H24N2O.C24H18BrNO.C18H11Br2N.C12H8Br2O.BBr3.BI3/c1-4-22-46(23-5-1)83-63-42-65-57(81-53-30-12-18-36-61(53)86-59-34-16-10-28-51(59)79-55-32-14-20-38-69(55)88-71-44-67(73(81)77(86)75(71)79)84(65)47-24-6-2-7-25-47)40-49(63)50-41-58-66(43-64(50)83)85(48-26-8-3-9-27-48)68-45-72-76-78-74(68)82(58)54-31-13-19-37-62(54)87(78)60-35-17-11-29-52(60)80(76)56-33-15-21-39-70(56)89-72;1-8-26-52(27-9-1)81-67-42-24-22-40-63(67)79-65-48-61-62-49-66-72(51-70(62)83(54-30-12-3-13-31-54)69(61)50-71(65)84(55-32-14-4-15-33-55)75-46-59(44-73(81)77(75)79)86-57-36-18-6-19-37-57)85(56-34-16-5-17-35-56)76-47-60(87-58-38-20-7-21-39-58)45-74-78(76)80(66)64-41-23-25-43-68(64)82(74)53-28-10-2-11-29-53;1-10-28-58(29-11-1)79(59-30-12-2-13-31-59)67-50-69(54-73(52-67)84-71-42-24-8-25-43-71)81(62-36-18-5-19-37-62)65-46-48-75-76-49-47-66(57-78(76)83(77(75)56-65)64-40-22-7-23-41-64)82(63-38-20-6-21-39-63)70-51-68(53-74(55-70)85-72-44-26-9-27-45-72)80(60-32-14-3-15-33-60)61-34-16-4-17-35-61;1-5-13-24(14-6-1)31-25-21-28(23-30(22-25)33-29-19-11-4-12-20-29)32(26-15-7-2-8-16-26)27-17-9-3-10-18-27;25-19-16-22(18-24(17-19)27-23-14-8-3-9-15-23)26(20-10-4-1-5-11-20)21-12-6-2-7-13-21;19-12-6-8-15-16-9-7-13(20)11-18(16)21(17(15)10-12)14-4-2-1-3-5-14;13-9-6-10(14)8-12(7-9)15-11-4-2-1-3-5-11;2*2-1(3)4/h1-45H;1-51H;1-57H;1-23,31H;1-18H;1-11H;1-8H;;
InChIKeyMEKQCECMNRVUBZ-UHFFFAOYSA-N
MW5551.77 g/mol
LogP81.75
Rot. Bonds44

About CID 159542748

CID 159542748 (PubChem CID 159542748) has the molecular formula C318H214B8Br8I3N19O9 and a molecular weight of 5551.77 g/mol.

Molecular Properties

Compound NameCID 159542748
PubChem CID159542748
Molecular FormulaC318H214B8Br8I3N19O9
Molecular Weight5551.77 g/mol
Exact Mass5541.82
IUPAC Name—
SMILESBrB(Br)Br.Brc1cc(Br)cc(Oc2ccccc2)c1.Brc1cc(Oc2ccccc2)cc(N(c2ccccc2)c2ccccc2)c1.Brc1ccc2c3ccc(Br)cc3n(-c3ccccc3)c2c1.IB(I)I.c1ccc(N2c3cc4c(cc3B3c5ccccc5N5c6ccccc6B6c7ccccc7Oc7cc2c3c5c76)c2cc3c(cc2n4-c2ccccc2)N(c2ccccc2)c2cc4c5c6c2B3c2ccccc2N6c2ccccc2B5c2ccccc2O4)cc1.c1ccc(Nc2cc(Oc3ccccc3)cc(N(c3ccccc3)c3ccccc3)c2)cc1.c1ccc(Oc2cc(N(c3ccccc3)c3ccccc3)cc(N(c3ccccc3)c3ccc4c5ccc(N(c6ccccc6)c6cc(Oc7ccccc7)cc(N(c7ccccc7)c7ccccc7)c6)cc5n(-c5ccccc5)c4c3)c2)cc1.c1ccc(Oc2cc3c4c(c2)N(c2ccccc2)c2cc5c(cc2B4c2ccccc2N3c2ccccc2)c2cc3c(cc2n5-c2ccccc2)N(c2ccccc2)c2cc(Oc4ccccc4)cc4c2B3c2ccccc2N4c2ccccc2)cc1
InChIInChI=1S/C78H45B4N5O2.C78H51B2N5O2.C78H57N5O2.C30H24N2O.C24H18BrNO.C18H11Br2N.C12H8Br2O.BBr3.BI3/c1-4-22-46(23-5-1)83-63-42-65-57(81-53-30-12-18-36-61(53)86-59-34-16-10-28-51(59)79-55-32-14-20-38-69(55)88-71-44-67(73(81)77(86)75(71)79)84(65)47-24-6-2-7-25-47)40-49(63)50-41-58-66(43-64(50)83)85(48-26-8-3-9-27-48)68-45-72-76-78-74(68)82(58)54-31-13-19-37-62(54)87(78)60-35-17-11-29-52(60)80(76)56-33-15-21-39-70(56)89-72;1-8-26-52(27-9-1)81-67-42-24-22-40-63(67)79-65-48-61-62-49-66-72(51-70(62)83(54-30-12-3-13-31-54)69(61)50-71(65)84(55-32-14-4-15-33-55)75-46-59(44-73(81)77(75)79)86-57-36-18-6-19-37-57)85(56-34-16-5-17-35-56)76-47-60(87-58-38-20-7-21-39-58)45-74-78(76)80(66)64-41-23-25-43-68(64)82(74)53-28-10-2-11-29-53;1-10-28-58(29-11-1)79(59-30-12-2-13-31-59)67-50-69(54-73(52-67)84-71-42-24-8-25-43-71)81(62-36-18-5-19-37-62)65-46-48-75-76-49-47-66(57-78(76)83(77(75)56-65)64-40-22-7-23-41-64)82(63-38-20-6-21-39-63)70-51-68(53-74(55-70)85-72-44-26-9-27-45-72)80(60-32-14-3-15-33-60)61-34-16-4-17-35-61;1-5-13-24(14-6-1)31-25-21-28(23-30(22-25)33-29-19-11-4-12-20-29)32(26-15-7-2-8-16-26)27-17-9-3-10-18-27;25-19-16-22(18-24(17-19)27-23-14-8-3-9-15-23)26(20-10-4-1-5-11-20)21-12-6-2-7-13-21;19-12-6-8-15-16-9-7-13(20)11-18(16)21(17(15)10-12)14-4-2-1-3-5-14;13-9-6-10(14)8-12(7-9)15-11-4-2-1-3-5-11;2*2-1(3)4/h1-45H;1-51H;1-57H;1-23,31H;1-18H;1-11H;1-8H;;
InChIKeyMEKQCECMNRVUBZ-UHFFFAOYSA-N
XLogP81.75
TPSA160.18 Ų
H-Bond Donors1
H-Bond Acceptors28
Rotatable Bonds44
Heavy Atoms365
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5005551.77
LogP ≤ 581.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1028

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Related Compounds

3-bromo-5-phenoxy-N,N-diphenylaniline;12-N,12-N,27-N,27-N,24-pentakis-phenyl-9,30-dioxa-15,24-diaza-2,37-diboraundecacyclo[20.17.1.12,10.125,29.03,8.015,40.016,21.023,38.031,36.014,42.037,41]dotetraconta-1(39),3,5,7,10,12,14(42),16,18,20,22(40),23(38),25(41),26,28,31,33,35-octadecaene-12,27-diamine;5-phenoxy-3-N-[9-[3-phenoxy-5-(N-phenylanilino)phenyl]carbazol-4-yl]-1-N,1-N,3-N-triphenylbenzene-1,3-diamine;9-[3-phenoxy-5-(N-phenylanilino)phenyl]-N-phenylcarbazol-4-amine
CID 159538557
CID 163622063
CID 163622063
N,N,5,42-tetraphenyl-11,36-dioxa-5,25,42-triaza-1,18,32-triboratridecacyclo[35.11.1.16,10.02,35.04,33.07,32.08,25.09,18.012,17.019,24.026,31.041,49.043,48]pentaconta-2,4(33),6(50),7,9,12,14,16,19,21,23,26,28,30,34,37,39,41(49),43,45,47-henicosaen-39-amine
CID 162243630
N,N,26-triphenyl-32,36,42-trioxa-12,26-diaza-1,5,19-triboratridecacyclo[35.11.1.127,31.02,35.04,33.05,30.06,11.012,29.013,18.019,28.020,25.041,49.043,48]pentaconta-2(35),3,6,8,10,13,15,17,20,22,24,27(50),28,30,33,37,39,41(49),43,45,47-henicosaen-39-amine
CID 156686450
26-phenyl-32,36,42-trioxa-12,26-diaza-1,5,19-triboratridecacyclo[35.11.1.127,31.02,35.04,33.05,30.06,11.012,29.013,18.019,28.020,25.041,49.043,48]pentaconta-2(35),3,6,8,10,13,15,17,20,22,24,27(50),28,30,33,37,39,41(49),43,45,47-henicosaene;32-phenyl-26,36,42-trioxa-12,32-diaza-1,5,19-triboratridecacyclo[35.11.1.127,31.02,35.04,33.05,30.06,11.012,29.013,18.019,28.020,25.041,49.043,48]pentaconta-2(35),3,6,8,10,13,15,17,20,22,24,27,29,31(50),33,37,39,41(49),43,45,47-henicosaene;N,N,26,42-tetraphenyl-32,36-dioxa-12,26,42-triaza-1,5,19-triboratridecacyclo[35.11.1.127,31.02,35.04,33.05,30.06,11.012,29.013,18.019,28.020,25.041,49.043,48]pentaconta-2,4(33),6,8,10,13,15,17,20,22,24,27(50),28,30,34,37,39,41(49),43,45,47-henicosaen-39-amine;bis(N,N,32,42-tetraphenyl-26,36-dioxa-12,32,42-triaza-1,5,19-triboratridecacyclo[35.11.1.127,31.02,35.04,33.05,30.06,11.012,29.013,18.019,28.020,25.041,49.043,48]pentaconta-2(35),3,6,8,10,13,15,17,20,22,24,27,29,31(50),33,37,39,41(49),43,45,47-henicosaen-39-amine);26,36,42-triphenyl-32-oxa-12,26,36,42-tetraza-1,5,19-triboratridecacyclo[35.11.1.127,31.02,35.04,33.05,30.06,11.012,29.013,18.019,28.020,25.041,49.043,48]pentaconta-2,4(33),6,8,10,13,15,17,20,22,24,27(50),28,30,34,37,39,41(49),43,45,47-henicosaene;N,N,26-triphenyl-32,36,42-trioxa-12,26-diaza-1,5,19-triboratridecacyclo[35.11.1.127,31.02,35.04,33.05,30.06,11.012,29.013,18.019,28.020,25.041,49.043,48]pentaconta-2(35),3,6,8,10,13,15,17,20,22,24,27(50),28,30,33,37,39,41(49),43,45,47-henicosaen-39-amine;N,N,32-triphenyl-26,36,42-trioxa-12,32-diaza-1,5,19-triboratridecacyclo[35.11.1.127,31.02,35.04,33.05,30.06,11.012,29.013,18.019,28.020,25.041,49.043,48]pentaconta-2(35),3,6,8,10,13,15,17,20,22,24,27,29,31(50),33,37,39,41(49),43,45,47-henicosaen-39-amine
CID 158529994
3-N-[3-(N-[3,5-bis(N-phenylanilino)phenyl]anilino)phenyl]-1-N,1-N,3-N,5-N,5-N-pentakis-phenylbenzene-1,3,5-triamine;5-chloro-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine;1-N,3-N-diphenylbenzene-1,3-diamine;N,N,26,32,36,42-hexakis-phenyl-12,26,32,36,42-pentaza-1,5,19-triboratridecacyclo[35.11.1.127,31.02,35.04,33.05,30.06,11.012,29.013,18.019,28.020,25.041,49.043,48]pentaconta-2,4(33),6,8,10,13,15,17,20,22,24,27(50),28,30,34,37,39,41(49),43,45,47-henicosaen-39-amine
CID 160992803
33-N,33-N,53-N,53-N,30,46,56-heptakis-phenyl-36,40,50-trioxa-12,30,46,56-tetraza-1,5,19,23-tetraboraheptadecacyclo[49.11.1.123,31.141,45.02,49.04,47.05,44.06,11.012,43.013,18.019,42.020,39.022,37.024,29.055,63.057,62.035,65]pentahexaconta-2(49),3,6,8,10,13,15,17,20(39),21,24,26,28,31(65),32,34,37,41,43,45(64),47,51,53,55(63),57,59,61-heptacosaene-33,53-diamine;16,22,46,50,56-pentakis-phenyl-40-oxa-12,16,22,46,50,56-hexaza-1,5,29,33-tetraboraheptadecacyclo[49.11.1.117,21.141,45.02,49.04,47.05,44.06,11.012,43.013,32.015,30.023,28.033,42.034,39.055,63.057,62.029,65]pentahexaconta-2,4(47),6,8,10,13(32),14,17,19,21(65),23,25,27,30,34,36,38,41,43,45(64),48,51,53,55(63),57,59,61-heptacosaene;33-N,33-N,53-N,53-N,46-pentakis-phenyl-30,36,40,50,56-pentaoxa-12,46-diaza-1,5,19,23-tetraboraheptadecacyclo[49.11.1.123,31.141,45.02,49.04,47.05,44.06,11.012,43.013,18.019,42.020,39.022,37.024,29.055,63.057,62.035,65]pentahexaconta-2(49),3,6,8,10,13,15,17,20,22(37),24,26,28,31(65),32,34,38,41,43,45(64),47,51,53,55(63),57,59,61-heptacosaene-33,53-diamine;46-phenyl-30,36,40,50,56-pentaoxa-12,46-diaza-1,5,19,23-tetraboraheptadecacyclo[49.11.1.123,31.141,45.02,49.04,47.05,44.06,11.012,43.013,18.019,42.020,39.022,37.024,29.055,63.057,62.035,65]pentahexaconta-2(49),3,6,8,10,13,15,17,20,22(37),24,26,28,31(65),32,34,38,41,43,45(64),47,51,53,55(63),57,59,61-heptacosaene
CID 158336597
magnesium;benzene;3,5-bis(N-phenylanilino)phenol;3-N-[3-[3,5-bis(N-phenylanilino)phenoxy]phenyl]-3-N-(2,6-dimethylphenyl)-1-N,1-N,5-N,5-N-tetraphenylbenzene-1,3,5-triamine;1-bromo-3-fluorobenzene;3-bromo-5-fluorophenol;5-(3-bromophenoxy)-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine;18-(2,6-dimethylphenyl)-N,N,12,25,32,36-hexakis-phenyl-22-oxa-12,18,32,36-tetraza-1,5,25-triboraundecacyclo[21.19.1.15,13.02,21.04,19.06,11.024,33.026,31.035,43.037,42.017,44]tetratetraconta-2(21),3,6,8,10,13(44),14,16,19,23,26,28,30,33,35(43),37,39,41-octadecaen-15-amine;22-(2,6-dimethylphenyl)-15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-18-oxa-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;5-N-(2,6-dimethylphenyl)-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3,5-triamine;methane;N-phenylaniline;bromide
CID 163564193
methane;9-N,9-N,19-N,19-N,16-pentakis-phenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-12,22-dioxa-16-aza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6(11),7,9,14,17(29),18,20,23,25,27-dodecaene-9,19-diamine;3-N-[3-phenoxy-5-(N-phenylanilino)phenyl]-3-N,7-N,7-N-triphenyl-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinine-3,7-diamine
CID 165067009
CID 158963438
CID 158963438
18,22,28,32-tetramethyl-15,25,35-triphenoxy-38-phenyl-12-oxa-18,22,28,32,38-pentaza-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6,8,10,13,15,17(51),19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene
CID 174163778
N,N,14-triphenyl-8-oxa-14-aza-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
CID 164807342

Frequently Asked Questions

What is the IUPAC name of CID 159542748?
The IUPAC name of CID 159542748 (CID 159542748) is not available.
What is the SMILES notation for CID 159542748?
The canonical SMILES for CID 159542748 is BrB(Br)Br.Brc1cc(Br)cc(Oc2ccccc2)c1.Brc1cc(Oc2ccccc2)cc(N(c2ccccc2)c2ccccc2)c1.Brc1ccc2c3ccc(Br)cc3n(-c3ccccc3)c2c1.IB(I)I.c1ccc(N2c3cc4c(cc3B3c5ccccc5N5c6ccccc6B6c7ccccc7Oc7cc2c3c5c76)c2cc3c(cc2n4-c2ccccc2)N(c2ccccc2)c2cc4c5c6c2B3c2ccccc2N6c2ccccc2B5c2ccccc2O4)cc1.c1ccc(Nc2cc(Oc3ccccc3)cc(N(c3ccccc3)c3ccccc3)c2)cc1.c1ccc(Oc2cc(N(c3ccccc3)c3ccccc3)cc(N(c3ccccc3)c3ccc4c5ccc(N(c6ccccc6)c6cc(Oc7ccccc7)cc(N(c7ccccc7)c7ccccc7)c6)cc5n(-c5ccccc5)c4c3)c2)cc1.c1ccc(Oc2cc3c4c(c2)N(c2ccccc2)c2cc5c(cc2B4c2ccccc2N3c2ccccc2)c2cc3c(cc2n5-c2ccccc2)N(c2ccccc2)c2cc(Oc4ccccc4)cc4c2B3c2ccccc2N4c2ccccc2)cc1.
What is the InChIKey of CID 159542748?
The InChIKey is MEKQCECMNRVUBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H45B4N5O2.C78H51B2N5O2.C78H57N5O2.C30H24N2O.C24H18BrNO.C18H11Br2N.C12H8Br2O.BBr3.BI3/c1-4-22-46(23-5-1)83-63-42-65-57(81-53-30-12-18-36-61(53)86-59-34-16-10-28-51(59)79-55-32-14-20-38-69(55)88-71-44-67(73(81)77(86)75(71)79)84(65)47-24-6-2-7-25-47)40-49(63)50-41-58-66(43-64(50)83)85(48-26-8-3-9-27-48)68-45-72-76-78-74(68)82(58)54-31-13-19-37-62(54)87(78)60-35-17-11-29-52(60)80(76)56-33-15-21-39-70(56)89-72;1-8-26-52(27-9-1)81-67-42-24-22-40-63(67)79-65-48-61-62-49-66-72(51-70(62)83(54-30-12-3-13-31-54)69(61)50-71(65)84(55-32-14-4-15-33-55)75-46-59(44-73(81)77(75)79)86-57-36-18-6-19-37-57)85(56-34-16-5-17-35-56)76-47-60(87-58-38-20-7-21-39-58)45-74-78(76)80(66)64-41-23-25-43-68(64)82(74)53-28-10-2-11-29-53;1-10-28-58(29-11-1)79(59-30-12-2-13-31-59)67-50-69(54-73(52-67)84-71-42-24-8-25-43-71)81(62-36-18-5-19-37-62)65-46-48-75-76-49-47-66(57-78(76)83(77(75)56-65)64-40-22-7-23-41-64)82(63-38-20-6-21-39-63)70-51-68(53-74(55-70)85-72-44-26-9-27-45-72)80(60-32-14-3-15-33-60)61-34-16-4-17-35-61;1-5-13-24(14-6-1)31-25-21-28(23-30(22-25)33-29-19-11-4-12-20-29)32(26-15-7-2-8-16-26)27-17-9-3-10-18-27;25-19-16-22(18-24(17-19)27-23-14-8-3-9-15-23)26(20-10-4-1-5-11-20)21-12-6-2-7-13-21;19-12-6-8-15-16-9-7-13(20)11-18(16)21(17(15)10-12)14-4-2-1-3-5-14;13-9-6-10(14)8-12(7-9)15-11-4-2-1-3-5-11;2*2-1(3)4/h1-45H;1-51H;1-57H;1-23,31H;1-18H;1-11H;1-8H;;.
What are the key properties of CID 159542748?
CID 159542748 has a molecular weight of 5551.77 g/mol, XLogP of 81.75, 44 rotatable bonds, 1 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159542748 is sourced from PubChem (CID 159542748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).