CID 158380433

C229H152B10N6O10S10 — CID 158380433

IUPAC—
SMILESCC(C)c1c2c(cc3c1Oc1cc(N(c4ccccc4)c4ccccc4)cc4c1B3Sc1ccccc1-4)B1Sc3ccccc3-c3cc(N(c4ccccc4)c4ccccc4)cc(c31)O2.CC(C)c1c2c(cc3c1Oc1cccc4c1B3Sc1ccccc1-4)B1Sc3ccccc3-c3cccc(c31)O2.Cc1c2c(cc3c1Oc1cc(N(c4ccccc4)c4ccccc4)cc(-c4ccccc4S)c1[B]3)[B]c1c(cc(N(c3ccccc3)c3ccccc3)cc1-c1ccccc1S)O2.Sc1ccccc1-c1cc(N(c2ccccc2)c2ccccc2)cc2c1[B]c1cc3c(cc1O2)Oc1cc(N(c2ccccc2)c2ccccc2)cc(-c2ccccc2S)c1[B]3.c1ccc2c(c1)SB1c3cc4c(cc3Oc3cccc-2c31)Oc1cccc2c1B4Sc1ccccc1-2
InChIInChI=1S/C57H40B2N2O2S2.C55H38B2N2O2S2.C54H36B2N2O2S2.C33H22B2O2S2.C30H16B2O2S2/c1-36(2)53-56-47(58-54-45(43-27-15-17-29-51(43)64-58)31-41(33-49(54)62-56)60(37-19-7-3-8-20-37)38-21-9-4-10-22-38)35-48-57(53)63-50-34-42(32-46-44-28-16-18-30-52(44)65-59(48)55(46)50)61(39-23-11-5-12-24-39)40-25-13-6-14-26-40;1-35-54-46(56-52-44(42-26-14-16-28-50(42)62)30-40(32-48(52)60-54)58(36-18-6-2-7-19-36)37-20-8-3-9-21-37)34-47-55(35)61-49-33-41(31-45(53(49)57-47)43-27-15-17-29-51(43)63)59(38-22-10-4-11-23-38)39-24-12-5-13-25-39;61-51-27-15-13-25-41(51)43-29-39(57(35-17-5-1-6-18-35)36-19-7-2-8-20-36)31-49-53(43)55-45-33-46-48(34-47(45)59-49)60-50-32-40(30-44(54(50)56-46)42-26-14-16-28-52(42)62)58(37-21-9-3-10-22-37)38-23-11-4-12-24-38;1-18(2)29-32-23(34-30-21(11-7-13-25(30)36-32)19-9-3-5-15-27(19)38-34)17-24-33(29)37-26-14-8-12-22-20-10-4-6-16-28(20)39-35(24)31(22)26;1-3-13-27-17(7-1)19-9-5-11-23-29(19)31(35-27)21-15-22-26(16-25(21)33-23)34-24-12-6-10-20-18-8-2-4-14-28(18)36-32(22)30(20)24/h3-36H,1-2H3;2-34,62-63H,1H3;1-34,61-62H;3-18H,1-2H3;1-16H
InChIKeyFUPSPUKBZLIYCB-UHFFFAOYSA-N
MW3576.56 g/mol
LogP50.58
Rot. Bonds24

About CID 158380433

CID 158380433 (PubChem CID 158380433) has the molecular formula C229H152B10N6O10S10 and a molecular weight of 3576.56 g/mol.

Molecular Properties

Compound NameCID 158380433
PubChem CID158380433
Molecular FormulaC229H152B10N6O10S10
Molecular Weight3576.56 g/mol
Exact Mass3574.97
IUPAC Name—
SMILESCC(C)c1c2c(cc3c1Oc1cc(N(c4ccccc4)c4ccccc4)cc4c1B3Sc1ccccc1-4)B1Sc3ccccc3-c3cc(N(c4ccccc4)c4ccccc4)cc(c31)O2.CC(C)c1c2c(cc3c1Oc1cccc4c1B3Sc1ccccc1-4)B1Sc3ccccc3-c3cccc(c31)O2.Cc1c2c(cc3c1Oc1cc(N(c4ccccc4)c4ccccc4)cc(-c4ccccc4S)c1[B]3)[B]c1c(cc(N(c3ccccc3)c3ccccc3)cc1-c1ccccc1S)O2.Sc1ccccc1-c1cc(N(c2ccccc2)c2ccccc2)cc2c1[B]c1cc3c(cc1O2)Oc1cc(N(c2ccccc2)c2ccccc2)cc(-c2ccccc2S)c1[B]3.c1ccc2c(c1)SB1c3cc4c(cc3Oc3cccc-2c31)Oc1cccc2c1B4Sc1ccccc1-2
InChIInChI=1S/C57H40B2N2O2S2.C55H38B2N2O2S2.C54H36B2N2O2S2.C33H22B2O2S2.C30H16B2O2S2/c1-36(2)53-56-47(58-54-45(43-27-15-17-29-51(43)64-58)31-41(33-49(54)62-56)60(37-19-7-3-8-20-37)38-21-9-4-10-22-38)35-48-57(53)63-50-34-42(32-46-44-28-16-18-30-52(44)65-59(48)55(46)50)61(39-23-11-5-12-24-39)40-25-13-6-14-26-40;1-35-54-46(56-52-44(42-26-14-16-28-50(42)62)30-40(32-48(52)60-54)58(36-18-6-2-7-19-36)37-20-8-3-9-21-37)34-47-55(35)61-49-33-41(31-45(53(49)57-47)43-27-15-17-29-51(43)63)59(38-22-10-4-11-23-38)39-24-12-5-13-25-39;61-51-27-15-13-25-41(51)43-29-39(57(35-17-5-1-6-18-35)36-19-7-2-8-20-36)31-49-53(43)55-45-33-46-48(34-47(45)59-49)60-50-32-40(30-44(54(50)56-46)42-26-14-16-28-52(42)62)58(37-21-9-3-10-22-37)38-23-11-4-12-24-38;1-18(2)29-32-23(34-30-21(11-7-13-25(30)36-32)19-9-3-5-15-27(19)38-34)17-24-33(29)37-26-14-8-12-22-20-10-4-6-16-28(20)39-35(24)31(22)26;1-3-13-27-17(7-1)19-9-5-11-23-29(19)31(35-27)21-15-22-26(16-25(21)33-23)34-24-12-6-10-20-18-8-2-4-14-28(18)36-32(22)30(20)24/h3-36H,1-2H3;2-34,62-63H,1H3;1-34,61-62H;3-18H,1-2H3;1-16H
InChIKeyFUPSPUKBZLIYCB-UHFFFAOYSA-N
XLogP50.58
TPSA111.74 Ų
H-Bond Donors4
H-Bond Acceptors26
Rotatable Bonds24
Heavy Atoms265
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003576.56
LogP ≤ 550.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

15,25-dimethyl-20-propan-2-yl-6,18,22-trioxa-34-thia-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.07,12.027,35.028,33.017,36]hexatriaconta-2(21),3,7,9,11,13(36),14,16,19,23,25,27(35),28,30,32-pentadecaene;20-methyl-15-N,15-N,25-N,25-N-tetraphenyl-6,18,22-trioxa-34-thia-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.07,12.027,35.028,33.017,36]hexatriaconta-2(21),3,7,9,11,13(36),14,16,19,23,25,27(35),28,30,32-pentadecaene-15,25-diamine;15-N,15-N,25-N,25-N,22-pentakis-phenyl-6,18-dioxa-34-thia-22-aza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.07,12.027,35.028,33.017,36]hexatriaconta-2(21),3,7,9,11,13(36),14,16,19,23,25,27(35),28,30,32-pentadecaene-15,25-diamine;15-N,15-N,25-N,25-N-tetraphenyl-20-propan-2-yl-6,18,22-trioxa-34-thia-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.07,12.027,35.028,33.017,36]hexatriaconta-2(21),3,7,9,11,13(36),14,16,19,23,25,27(35),28,30,32-pentadecaene-15,25-diamine
CID 162024616
15,25-dimethyl-20-propan-2-yl-6,18,22-trioxa-34-thia-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.07,12.027,35.028,33.017,36]hexatriaconta-2(21),3,7,9,11,13(36),14,16,19,23,25,27(35),28,30,32-pentadecaene
CID 156680734
16,26-di(carbazol-9-yl)-13,23,29-triphenyl-19-oxa-6,36-dithia-13,23,29-triaza-1,5-diboranonacyclo[22.12.1.15,14.02,22.04,20.07,12.028,37.030,35.018,38]octatriaconta-2,4(20),7,9,11,14(38),15,17,21,24,26,28(37),30,32,34-pentadecaene;16,26-di(carbazol-9-yl)-13,23,29-triphenyl-6,19,36-trioxa-13,23,29-triaza-1,5-diboranonacyclo[22.12.1.15,14.02,22.04,20.07,12.028,37.030,35.018,38]octatriaconta-2,4(20),7,9,11,14(38),15,17,21,24,26,28(37),30,32,34-pentadecaene;16-N,16-N,26-N,26-N,13,21,29-heptakis-phenyl-19,23-dioxa-6,36-dithia-13,29-diaza-21-azonia-1,5-diboranonacyclo[22.12.1.15,14.02,22.04,20.07,12.028,37.030,35.018,38]octatriaconta-2(22),3,7,9,11,14(38),15,17,20,24,26,28(37),30,32,34-pentadecaene-16,26-diamine;16-N,16-N,26-N,26-N,13,21,29-heptakis-phenyl-6,19,23,36-tetraoxa-13,29-diaza-21-azonia-1,5-diboranonacyclo[22.12.1.15,14.02,22.04,20.07,12.028,37.030,35.018,38]octatriaconta-2(22),3,7,9,11,14(38),15,17,20,24,26,28(37),30,32,34-pentadecaene-16,26-diamine;16-N,16-N,26-N,26-N,13,29-hexakis-phenyl-21-propan-2-yl-19,23-dioxa-6,36-dithia-13,29-diaza-1,5-diboranonacyclo[22.12.1.15,14.02,22.04,20.07,12.028,37.030,35.018,38]octatriaconta-2(22),3,7,9,11,14(38),15,17,20,24,26,28(37),30,32,34-pentadecaene-16,26-diamine
CID 158133284
20-propan-2-yl-6,18,22,34-tetraoxa-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.07,12.027,35.028,33.017,36]hexatriaconta-2(21),3,7,9,11,13(36),14,16,19,23,25,27(35),28,30,32-pentadecaene
CID 156680766
15,25-dimethyl-20-propan-2-yl-6,18,22,34-tetraoxa-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.07,12.027,35.028,33.017,36]hexatriaconta-2(21),3,7,9,11,13(36),14,16,19,23,25,27(35),28,30,32-pentadecaene
CID 156680849
9-(5-carbazol-9-yl-8-oxa-20-thia-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-11-yl)carbazole
CID 177104215
15-N,25-N-bis(2,6-dipyridin-2-ylphenyl)-15-N,25-N-diphenyl-12,18,22,28-tetraoxa-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine
CID 166011329
25-N,25-N,31-N,31-N-tetraphenyl-12,18,28-trioxa-2-aza-1,5-diboraundecacyclo[21.11.1.15,13.02,7.03,22.04,19.06,11.08,33.027,35.029,34.017,36]hexatriaconta-3(22),4(19),6(11),7,9,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene-25,31-diamine
CID 156793009
N,N-bis(4-propan-2-ylphenyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine
CID 158320323
N,N-diphenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-22-oxa-12,16-dithia-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6(11),7,9,14,17,19,21(29),23,25,27-dodecaen-9-amine
CID 164807398
15-N,25-N-bis(2,6-diphenylphenyl)-15-N,25-N,18,22-tetraphenyl-12,28-dioxa-18,22-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23(35),24,26,29,31,33-pentadecaene-15,25-diamine
CID 164732882
25,31-bis(2,6-difluorophenyl)-18-N,18-N,28-N,28-N,38-N,38-N-hexakis-phenyl-15,21,35,41-tetraoxa-7,49-dithia-25,31-diaza-1,5,51-triborapentadecacyclo[28.24.1.15,16.136,40.02,24.04,22.06,14.08,13.026,55.032,54.034,52.042,50.043,48.020,57.051,56]heptapentaconta-2,4(22),6(14),8,10,12,16,18,20(57),23,26,28,30(55),32,34(52),36(56),37,39,42(50),43,45,47,53-tricosaene-18,28,38-triamine
CID 162714213

Frequently Asked Questions

What is the IUPAC name of CID 158380433?
The IUPAC name of CID 158380433 (CID 158380433) is not available.
What is the SMILES notation for CID 158380433?
The canonical SMILES for CID 158380433 is CC(C)c1c2c(cc3c1Oc1cc(N(c4ccccc4)c4ccccc4)cc4c1B3Sc1ccccc1-4)B1Sc3ccccc3-c3cc(N(c4ccccc4)c4ccccc4)cc(c31)O2.CC(C)c1c2c(cc3c1Oc1cccc4c1B3Sc1ccccc1-4)B1Sc3ccccc3-c3cccc(c31)O2.Cc1c2c(cc3c1Oc1cc(N(c4ccccc4)c4ccccc4)cc(-c4ccccc4S)c1[B]3)[B]c1c(cc(N(c3ccccc3)c3ccccc3)cc1-c1ccccc1S)O2.Sc1ccccc1-c1cc(N(c2ccccc2)c2ccccc2)cc2c1[B]c1cc3c(cc1O2)Oc1cc(N(c2ccccc2)c2ccccc2)cc(-c2ccccc2S)c1[B]3.c1ccc2c(c1)SB1c3cc4c(cc3Oc3cccc-2c31)Oc1cccc2c1B4Sc1ccccc1-2.
What is the InChIKey of CID 158380433?
The InChIKey is FUPSPUKBZLIYCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H40B2N2O2S2.C55H38B2N2O2S2.C54H36B2N2O2S2.C33H22B2O2S2.C30H16B2O2S2/c1-36(2)53-56-47(58-54-45(43-27-15-17-29-51(43)64-58)31-41(33-49(54)62-56)60(37-19-7-3-8-20-37)38-21-9-4-10-22-38)35-48-57(53)63-50-34-42(32-46-44-28-16-18-30-52(44)65-59(48)55(46)50)61(39-23-11-5-12-24-39)40-25-13-6-14-26-40;1-35-54-46(56-52-44(42-26-14-16-28-50(42)62)30-40(32-48(52)60-54)58(36-18-6-2-7-19-36)37-20-8-3-9-21-37)34-47-55(35)61-49-33-41(31-45(53(49)57-47)43-27-15-17-29-51(43)63)59(38-22-10-4-11-23-38)39-24-12-5-13-25-39;61-51-27-15-13-25-41(51)43-29-39(57(35-17-5-1-6-18-35)36-19-7-2-8-20-36)31-49-53(43)55-45-33-46-48(34-47(45)59-49)60-50-32-40(30-44(54(50)56-46)42-26-14-16-28-52(42)62)58(37-21-9-3-10-22-37)38-23-11-4-12-24-38;1-18(2)29-32-23(34-30-21(11-7-13-25(30)36-32)19-9-3-5-15-27(19)38-34)17-24-33(29)37-26-14-8-12-22-20-10-4-6-16-28(20)39-35(24)31(22)26;1-3-13-27-17(7-1)19-9-5-11-23-29(19)31(35-27)21-15-22-26(16-25(21)33-23)34-24-12-6-10-20-18-8-2-4-14-28(18)36-32(22)30(20)24/h3-36H,1-2H3;2-34,62-63H,1H3;1-34,61-62H;3-18H,1-2H3;1-16H.
What are the key properties of CID 158380433?
CID 158380433 has a molecular weight of 3576.56 g/mol, XLogP of 50.58, 24 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158380433 is sourced from PubChem (CID 158380433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).