CID 157247197

C294H172B16N16O8S4 — CID 157247197

IUPAC—
SMILESCc1c2c3c4c5c1N(c1ccccc1)c1cc6sc7cc8c(cc7c6cc1B5c1ccccc1N4c1ccccc1B3c1ccccc1N2c1ccccc1)B1c2ccccc2N2c3ccccc3B3c4ccccc4N(c4ccccc4)c4c(C)c(c1c2c43)N8c1ccccc1.Cc1c2c3c4c5c1N(c1ccccc1)c1cc6sc7cc8c(cc7c6cc1B5c1ccccc1N4c1ccccc1B3c1ccccc1O2)B1c2ccccc2N2c3ccccc3B3c4ccccc4Oc4c(C)c(c1c2c43)N8c1ccccc1.Cc1c2c3c4c5c1N(c1ccccc1)c1ccccc1B5c1ccccc1N4c1ccccc1B3c1cc3c(cc1O2)sc1cc2c(cc13)B1c3ccccc3N3c4ccccc4B4c5ccccc5N(c5ccccc5)c5c(C)c(c1c3c54)O2.c1ccc2c(c1)Oc1cc3c4c5c1B2c1ccccc1N5c1ccccc1B4c1cc2c(cc1O3)sc1cc3c(cc12)B1c2ccccc2N2c4ccccc4B4c5ccccc5Oc5cc(c1c2c54)O3
InChIInChI=1S/C86H54B4N6S.2C74H44B4N4O2S.C60H30B4N2O4S/c1-51-81-77-85-79-83(51)93(55-31-11-5-12-32-55)73-49-75-57(47-65(73)89(79)63-39-19-25-45-71(63)95(85)69-43-23-17-37-61(69)87(77)59-35-15-21-41-67(59)91(81)53-27-7-3-8-28-53)58-48-66-74(50-76(58)97-75)94(56-33-13-6-14-34-56)84-52(2)82-78-86-80(84)90(66)64-40-20-26-46-72(64)96(86)70-44-24-18-38-62(70)88(78)60-36-16-22-42-68(60)92(82)54-29-9-4-10-30-54;1-41-69-65-71-67-73(41)83-61-35-19-13-29-51(61)75(67)47-25-9-15-31-55(47)81(71)57-33-17-11-27-49(57)77(65)53-37-45-46-38-54-60(40-64(46)85-63(45)39-59(53)79(69)43-21-5-3-6-22-43)80(44-23-7-4-8-24-44)70-42(2)74-68-72-66(70)78(54)50-28-12-18-34-58(50)82(72)56-32-16-10-26-48(56)76(68)52-30-14-20-36-62(52)84-74;1-41-69-65-71-67-73(41)83-61-39-63-45(37-53(61)77(67)51-29-13-19-35-59(51)81(71)57-33-17-11-27-49(57)75(65)47-25-9-15-31-55(47)79(69)43-21-5-3-6-22-43)46-38-54-62(40-64(46)85-63)84-74-42(2)70-66-72-68(74)78(54)52-30-14-20-36-60(52)82(72)58-34-18-12-28-50(58)76(66)48-26-10-16-32-56(48)80(70)44-23-7-4-8-24-44;1-7-19-41-33(13-1)61-37-17-5-11-23-45(37)67-49-27-51-57-59(55(49)61)65(41)43-21-9-3-15-35(43)63(57)39-25-31-32-26-40-48(30-54(32)71-53(31)29-47(39)69-51)70-52-28-50-56-60-58(52)64(40)36-16-4-10-22-44(36)66(60)42-20-8-2-14-34(42)62(56)38-18-6-12-24-46(38)68-50/h3-50H,1-2H3;2*3-40H,1-2H3;1-30H
InChIKeyAVXPHUGTIVRJDR-UHFFFAOYSA-N
MW4357.97 g/mol
LogP42.21
Rot. Bonds8

About CID 157247197

CID 157247197 (PubChem CID 157247197) has the molecular formula C294H172B16N16O8S4 and a molecular weight of 4357.97 g/mol.

Molecular Properties

Compound NameCID 157247197
PubChem CID157247197
Molecular FormulaC294H172B16N16O8S4
Molecular Weight4357.97 g/mol
Exact Mass4357.39
IUPAC Name—
SMILESCc1c2c3c4c5c1N(c1ccccc1)c1cc6sc7cc8c(cc7c6cc1B5c1ccccc1N4c1ccccc1B3c1ccccc1N2c1ccccc1)B1c2ccccc2N2c3ccccc3B3c4ccccc4N(c4ccccc4)c4c(C)c(c1c2c43)N8c1ccccc1.Cc1c2c3c4c5c1N(c1ccccc1)c1cc6sc7cc8c(cc7c6cc1B5c1ccccc1N4c1ccccc1B3c1ccccc1O2)B1c2ccccc2N2c3ccccc3B3c4ccccc4Oc4c(C)c(c1c2c43)N8c1ccccc1.Cc1c2c3c4c5c1N(c1ccccc1)c1ccccc1B5c1ccccc1N4c1ccccc1B3c1cc3c(cc1O2)sc1cc2c(cc13)B1c3ccccc3N3c4ccccc4B4c5ccccc5N(c5ccccc5)c5c(C)c(c1c3c54)O2.c1ccc2c(c1)Oc1cc3c4c5c1B2c1ccccc1N5c1ccccc1B4c1cc2c(cc1O3)sc1cc3c(cc12)B1c2ccccc2N2c4ccccc4B4c5ccccc5Oc5cc(c1c2c54)O3
InChIInChI=1S/C86H54B4N6S.2C74H44B4N4O2S.C60H30B4N2O4S/c1-51-81-77-85-79-83(51)93(55-31-11-5-12-32-55)73-49-75-57(47-65(73)89(79)63-39-19-25-45-71(63)95(85)69-43-23-17-37-61(69)87(77)59-35-15-21-41-67(59)91(81)53-27-7-3-8-28-53)58-48-66-74(50-76(58)97-75)94(56-33-13-6-14-34-56)84-52(2)82-78-86-80(84)90(66)64-40-20-26-46-72(64)96(86)70-44-24-18-38-62(70)88(78)60-36-16-22-42-68(60)92(82)54-29-9-4-10-30-54;1-41-69-65-71-67-73(41)83-61-35-19-13-29-51(61)75(67)47-25-9-15-31-55(47)81(71)57-33-17-11-27-49(57)77(65)53-37-45-46-38-54-60(40-64(46)85-63(45)39-59(53)79(69)43-21-5-3-6-22-43)80(44-23-7-4-8-24-44)70-42(2)74-68-72-66(70)78(54)50-28-12-18-34-58(50)82(72)56-32-16-10-26-48(56)76(68)52-30-14-20-36-62(52)84-74;1-41-69-65-71-67-73(41)83-61-39-63-45(37-53(61)77(67)51-29-13-19-35-59(51)81(71)57-33-17-11-27-49(57)75(65)47-25-9-15-31-55(47)79(69)43-21-5-3-6-22-43)46-38-54-62(40-64(46)85-63)84-74-42(2)70-66-72-68(74)78(54)52-30-14-20-36-60(52)82(72)58-34-18-12-28-50(58)76(66)48-26-10-16-32-56(48)80(70)44-23-7-4-8-24-44;1-7-19-41-33(13-1)61-37-17-5-11-23-45(37)67-49-27-51-57-59(55(49)61)65(41)43-21-9-3-15-35(43)63(57)39-25-31-32-26-40-48(30-54(32)71-53(31)29-47(39)69-51)70-52-28-50-56-60-58(52)64(40)36-16-4-10-22-44(36)66(60)42-20-8-2-14-34(42)62(56)38-18-6-12-24-46(38)68-50/h3-50H,1-2H3;2*3-40H,1-2H3;1-30H
InChIKeyAVXPHUGTIVRJDR-UHFFFAOYSA-N
XLogP42.21
TPSA125.68 Ų
H-Bond Donors
H-Bond Acceptors28
Rotatable Bonds8
Heavy Atoms338
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004357.97
LogP ≤ 542.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1028

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Related Compounds

36,50-diphenyl-30,40,46,56-tetraoxa-12,36,50-triaza-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-2,4(47),6,8,10,13,15,17,20(39),21,24,26,28,31,33,35(65),37,41,43,45(64),48,51(63),52,54,57,59,61-heptacosaene
CID 164757267
26,32,36,42-tetraoxa-12-aza-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
CID 156686438
CID 158963438
CID 158963438
18-N,18-N,32-N,32-N,21,29-hexakis-phenyl-15,35-dioxa-25-thia-21,29-diaza-1,8-diboraundecacyclo[28.11.1.18,16.02,28.04,26.05,24.07,22.09,14.034,42.036,41.020,43]tritetraconta-2,4(26),5(24),6,9,11,13,16,18,20(43),22,27,30(42),31,33,36,38,40-octadecaene-18,32-diamine
CID 164735588
25,29,42-triphenyl-12-oxa-21,38-dithia-25,29,42-triaza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.031,39.032,37.041,49.043,48.024,50]pentaconta-2,4(26),6,8,10,13(50),14(22),15,17,19,23,27,30(49),31(39),32,34,36,40,43,45,47-henicosaene
CID 164760096
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
27-phenyl-10,14-dioxa-27,34-diaza-3,21-diboradecacyclo[19.13.1.122,26.02,11.03,32.04,9.013,35.015,20.028,33.034,36]hexatriaconta-1,4,6,8,11,13(35),15,17,19,22(36),23,25,28,30,32-pentadecaene
CID 168813584
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
18,26-diphenyl-5,53-dithia-1,22,36-triaza-15,29,43-triboraheptadecacyclo[41.13.6.02,14.04,12.06,11.015,58.016,21.022,59.023,28.029,60.030,35.036,61.037,42.044,56.046,54.047,52.057,62]dohexaconta-2,4(12),6,8,10,13,16(21),17,19,23(28),24,26,30,32,34,37,39,41,44,46(54),47,49,51,55,57(62),58,60-heptacosaene
CID 163902410
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
12,28,38-triphenyl-18,22,32-trioxa-12,28,38-triaza-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(51),14,16,19,23,25,27(49),29(48),30,33,35,37(50),39,41,43,46-henicosaene
CID 169037856
47-phenoxy-50-phenyl-30,36,40,44-tetraoxa-16,50-diaza-1,9,23-triborapentadecacyclo[43.11.1.131,35.02,43.04,41.06,39.08,37.09,34.010,15.016,33.017,22.023,32.024,29.049,57.051,56]octapentaconta-2,4(41),6(39),7,10,12,14,17,19,21,24,26,28,31(58),32,34,37,42,45,47,49(57),51,53,55-tetracosaen-5-one
CID 158673170

Frequently Asked Questions

What is the IUPAC name of CID 157247197?
The IUPAC name of CID 157247197 (CID 157247197) is not available.
What is the SMILES notation for CID 157247197?
The canonical SMILES for CID 157247197 is Cc1c2c3c4c5c1N(c1ccccc1)c1cc6sc7cc8c(cc7c6cc1B5c1ccccc1N4c1ccccc1B3c1ccccc1N2c1ccccc1)B1c2ccccc2N2c3ccccc3B3c4ccccc4N(c4ccccc4)c4c(C)c(c1c2c43)N8c1ccccc1.Cc1c2c3c4c5c1N(c1ccccc1)c1cc6sc7cc8c(cc7c6cc1B5c1ccccc1N4c1ccccc1B3c1ccccc1O2)B1c2ccccc2N2c3ccccc3B3c4ccccc4Oc4c(C)c(c1c2c43)N8c1ccccc1.Cc1c2c3c4c5c1N(c1ccccc1)c1ccccc1B5c1ccccc1N4c1ccccc1B3c1cc3c(cc1O2)sc1cc2c(cc13)B1c3ccccc3N3c4ccccc4B4c5ccccc5N(c5ccccc5)c5c(C)c(c1c3c54)O2.c1ccc2c(c1)Oc1cc3c4c5c1B2c1ccccc1N5c1ccccc1B4c1cc2c(cc1O3)sc1cc3c(cc12)B1c2ccccc2N2c4ccccc4B4c5ccccc5Oc5cc(c1c2c54)O3.
What is the InChIKey of CID 157247197?
The InChIKey is AVXPHUGTIVRJDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H54B4N6S.2C74H44B4N4O2S.C60H30B4N2O4S/c1-51-81-77-85-79-83(51)93(55-31-11-5-12-32-55)73-49-75-57(47-65(73)89(79)63-39-19-25-45-71(63)95(85)69-43-23-17-37-61(69)87(77)59-35-15-21-41-67(59)91(81)53-27-7-3-8-28-53)58-48-66-74(50-76(58)97-75)94(56-33-13-6-14-34-56)84-52(2)82-78-86-80(84)90(66)64-40-20-26-46-72(64)96(86)70-44-24-18-38-62(70)88(78)60-36-16-22-42-68(60)92(82)54-29-9-4-10-30-54;1-41-69-65-71-67-73(41)83-61-35-19-13-29-51(61)75(67)47-25-9-15-31-55(47)81(71)57-33-17-11-27-49(57)77(65)53-37-45-46-38-54-60(40-64(46)85-63(45)39-59(53)79(69)43-21-5-3-6-22-43)80(44-23-7-4-8-24-44)70-42(2)74-68-72-66(70)78(54)50-28-12-18-34-58(50)82(72)56-32-16-10-26-48(56)76(68)52-30-14-20-36-62(52)84-74;1-41-69-65-71-67-73(41)83-61-39-63-45(37-53(61)77(67)51-29-13-19-35-59(51)81(71)57-33-17-11-27-49(57)75(65)47-25-9-15-31-55(47)79(69)43-21-5-3-6-22-43)46-38-54-62(40-64(46)85-63)84-74-42(2)70-66-72-68(74)78(54)52-30-14-20-36-60(52)82(72)58-34-18-12-28-50(58)76(66)48-26-10-16-32-56(48)80(70)44-23-7-4-8-24-44;1-7-19-41-33(13-1)61-37-17-5-11-23-45(37)67-49-27-51-57-59(55(49)61)65(41)43-21-9-3-15-35(43)63(57)39-25-31-32-26-40-48(30-54(32)71-53(31)29-47(39)69-51)70-52-28-50-56-60-58(52)64(40)36-16-4-10-22-44(36)66(60)42-20-8-2-14-34(42)62(56)38-18-6-12-24-46(38)68-50/h3-50H,1-2H3;2*3-40H,1-2H3;1-30H.
What are the key properties of CID 157247197?
CID 157247197 has a molecular weight of 4357.97 g/mol, XLogP of 42.21, 8 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157247197 is sourced from PubChem (CID 157247197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).