11-N,11-N,31-N,31-N,51-N,51-N,14,34,54-nonakis-phenyl-8,28,48-trioxa-14,34,54-triaza-1,21,41-triborahexadecacyclo[47.11.1.19,13.129,33.02,47.04,45.05,24.07,22.015,20.025,44.027,42.035,40.053,61.055,60.021,63.041,62]trihexaconta-2,4,6,9,11,13(63),15,17,19,22,24,26,29,31,33(62),35,37,39,42,44,46,49,51,53(61),55,57,59-heptacosaene-11,31,51-triamine

C108H69B3N6O3 — CID 163580524

IUPAC11-N,11-N,31-N,31-N,51-N,51-N,14,34,54-nonakis-phenyl-8,28,48-trioxa-14,34,54-triaza-1,21,41-triborahexadecacyclo[47.11.1.19,13.129,33.02,47.04,45.05,24.07,22.015,20.025,44.027,42.035,40.053,61.055,60.021,63.041,62]trihexaconta-2,4,6,9,11,13(63),15,17,19,22,24,26,29,31,33(62),35,37,39,42,44,46,49,51,53(61),55,57,59-heptacosaene-11,31,51-triamine
SMILESc1ccc(N(c2ccccc2)c2cc3c4c(c2)N(c2ccccc2)c2ccccc2B4c2cc4c(cc2O3)c2cc3c(cc2c2cc5c(cc42)Oc2cc(N(c4ccccc4)c4ccccc4)cc4c2B5c2ccccc2N4c2ccccc2)Oc2cc(N(c4ccccc4)c4ccccc4)cc4c2B3c2ccccc2N4c2ccccc2)cc1
InChIInChI=1S/C108H69B3N6O3/c1-10-34-70(35-11-1)112(71-36-12-2-13-37-71)79-58-97-106-103(61-79)118-100-67-85-82(64-91(100)109(106)88-52-28-31-55-94(88)115(97)76-46-22-7-23-47-76)86-68-101-93(111-90-54-30-33-57-96(90)117(78-50-26-9-27-51-78)99-60-81(63-105(119-101)108(99)111)114(74-42-18-5-19-43-74)75-44-20-6-21-45-75)66-84(86)87-69-102-92(65-83(85)87)110-89-53-29-32-56-95(89)116(77-48-24-8-25-49-77)98-59-80(62-104(120-102)107(98)110)113(72-38-14-3-15-39-72)73-40-16-4-17-41-73/h1-69H
InChIKeyWNJOZKGVCOCOQF-UHFFFAOYSA-N
MW1531.22 g/mol
LogP22.77
Rot. Bonds12

About 11-N,11-N,31-N,31-N,51-N,51-N,14,34,54-nonakis-phenyl-8,28,48-trioxa-14,34,54-triaza-1,21,41-triborahexadecacyclo[47.11.1.19,13.129,33.02,47.04,45.05,24.07,22.015,20.025,44.027,42.035,40.053,61.055,60.021,63.041,62]trihexaconta-2,4,6,9,11,13(63),15,17,19,22,24,26,29,31,33(62),35,37,39,42,44,46,49,51,53(61),55,57,59-heptacosaene-11,31,51-triamine

11-N,11-N,31-N,31-N,51-N,51-N,14,34,54-nonakis-phenyl-8,28,48-trioxa-14,34,54-triaza-1,21,41-triborahexadecacyclo[47.11.1.19,13.129,33.02,47.04,45.05,24.07,22.015,20.025,44.027,42.035,40.053,61.055,60.021,63.041,62]trihexaconta-2,4,6,9,11,13(63),15,17,19,22,24,26,29,31,33(62),35,37,39,42,44,46,49,51,53(61),55,57,59-heptacosaene-11,31,51-triamine (PubChem CID 163580524) has the molecular formula C108H69B3N6O3 and a molecular weight of 1531.22 g/mol. Its IUPAC name is 11-N,11-N,31-N,31-N,51-N,51-N,14,34,54-nonakis-phenyl-8,28,48-trioxa-14,34,54-triaza-1,21,41-triborahexadecacyclo[47.11.1.19,13.129,33.02,47.04,45.05,24.07,22.015,20.025,44.027,42.035,40.053,61.055,60.021,63.041,62]trihexaconta-2,4,6,9,11,13(63),15,17,19,22,24,26,29,31,33(62),35,37,39,42,44,46,49,51,53(61),55,57,59-heptacosaene-11,31,51-triamine.

Molecular Properties

Compound Name11-N,11-N,31-N,31-N,51-N,51-N,14,34,54-nonakis-phenyl-8,28,48-trioxa-14,34,54-triaza-1,21,41-triborahexadecacyclo[47.11.1.19,13.129,33.02,47.04,45.05,24.07,22.015,20.025,44.027,42.035,40.053,61.055,60.021,63.041,62]trihexaconta-2,4,6,9,11,13(63),15,17,19,22,24,26,29,31,33(62),35,37,39,42,44,46,49,51,53(61),55,57,59-heptacosaene-11,31,51-triamine
PubChem CID163580524
Molecular FormulaC108H69B3N6O3
Molecular Weight1531.22 g/mol
Exact Mass1530.57
IUPAC Name11-N,11-N,31-N,31-N,51-N,51-N,14,34,54-nonakis-phenyl-8,28,48-trioxa-14,34,54-triaza-1,21,41-triborahexadecacyclo[47.11.1.19,13.129,33.02,47.04,45.05,24.07,22.015,20.025,44.027,42.035,40.053,61.055,60.021,63.041,62]trihexaconta-2,4,6,9,11,13(63),15,17,19,22,24,26,29,31,33(62),35,37,39,42,44,46,49,51,53(61),55,57,59-heptacosaene-11,31,51-triamine
SMILESc1ccc(N(c2ccccc2)c2cc3c4c(c2)N(c2ccccc2)c2ccccc2B4c2cc4c(cc2O3)c2cc3c(cc2c2cc5c(cc42)Oc2cc(N(c4ccccc4)c4ccccc4)cc4c2B5c2ccccc2N4c2ccccc2)Oc2cc(N(c4ccccc4)c4ccccc4)cc4c2B3c2ccccc2N4c2ccccc2)cc1
InChIInChI=1S/C108H69B3N6O3/c1-10-34-70(35-11-1)112(71-36-12-2-13-37-71)79-58-97-106-103(61-79)118-100-67-85-82(64-91(100)109(106)88-52-28-31-55-94(88)115(97)76-46-22-7-23-47-76)86-68-101-93(111-90-54-30-33-57-96(90)117(78-50-26-9-27-51-78)99-60-81(63-105(119-101)108(99)111)114(74-42-18-5-19-43-74)75-44-20-6-21-45-75)66-84(86)87-69-102-92(65-83(85)87)110-89-53-29-32-56-95(89)116(77-48-24-8-25-49-77)98-59-80(62-104(120-102)107(98)110)113(72-38-14-3-15-39-72)73-40-16-4-17-41-73/h1-69H
InChIKeyWNJOZKGVCOCOQF-UHFFFAOYSA-N
XLogP22.77
TPSA47.13 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms120
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001531.22
LogP ≤ 522.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 11-N,11-N,31-N,31-N,51-N,51-N,14,34,54-nonakis-phenyl-8,28,48-trioxa-14,34,54-triaza-1,21,41-triborahexadecacyclo[47.11.1.19,13.129,33.02,47.04,45.05,24.07,22.015,20.025,44.027,42.035,40.053,61.055,60.021,63.041,62]trihexaconta-2,4,6,9,11,13(63),15,17,19,22,24,26,29,31,33(62),35,37,39,42,44,46,49,51,53(61),55,57,59-heptacosaene-11,31,51-triamine with MolForge

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Related Compounds

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
15-N,15-N,25-N,25-N,28-pentakis-phenyl-12,18,22-trioxa-28-aza-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
CID 162496409
15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-20-(5-phenylbenzo[b][1,4]benzazaborinin-10-yl)-18,22-dioxa-12,28-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(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine
CID 164802365
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
18,22,32-trimethyl-15-N,15-N,25-N,25-N,35-N,35-N,38-heptakis-phenyl-12,28-dioxa-18,22,32,38-tetraza-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(49),24,26,29(48),30,33(50),34,36,39,41,43,46-henicosaene-15,25,35-triamine
CID 163937506
N,N,16,22-tetraphenyl-5,12-dioxa-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23,25,27-dodecaen-19-amine
CID 155654386
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
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
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
18,32-di(carbazol-9-yl)-15,25,35-triphenyl-21,29-dioxa-15,25,35-triaza-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(43),17,19,22,27,30,32,34(42),36,38,40-octadecaene;18-N,18-N,32-N,32-N,15,25,35-heptakis-phenyl-21,29-dioxa-15,25,35-triaza-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(43),17,19,22,27,30,32,34(42),36,38,40-octadecaene-18,32-diamine;23-N,23-N,37-N,37-N,30-pentakis-phenyl-26,34-dioxa-20,30,40-triaza-1,8-diborapentadecacyclo[33.16.1.18,21.19,13.140,47.02,33.04,31.05,29.07,27.014,19.039,52.041,46.020,55.025,54.051,53]pentapentaconta-2,4(31),5(29),6,9(55),10,12,14,16,18,21(54),22,24,27,32,35,37,39(52),41,43,45,47,49,51(53)-tetracosaene-23,37-diamine;30-phenyl-26,34-dioxa-20,30,40-triaza-1,8-diborapentadecacyclo[33.16.1.18,21.19,13.140,47.02,33.04,31.05,29.07,27.014,19.039,52.041,46.020,55.025,54.051,53]pentapentaconta-2,4(31),5(29),6,9(55),10,12,14,16,18,21(54),22,24,27,32,35,37,39(52),41,43,45,47,49,51(53)-tetracosaene
CID 159638078
N,N,12,16,22-pentakis-phenyl-5-oxa-12,16,22-triaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23,25,27-dodecaen-19-amine
CID 155654356
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

Frequently Asked Questions

What is the IUPAC name of 11-N,11-N,31-N,31-N,51-N,51-N,14,34,54-nonakis-phenyl-8,28,48-trioxa-14,34,54-triaza-1,21,41-triborahexadecacyclo[47.11.1.19,13.129,33.02,47.04,45.05,24.07,22.015,20.025,44.027,42.035,40.053,61.055,60.021,63.041,62]trihexaconta-2,4,6,9,11,13(63),15,17,19,22,24,26,29,31,33(62),35,37,39,42,44,46,49,51,53(61),55,57,59-heptacosaene-11,31,51-triamine?
The IUPAC name of 11-N,11-N,31-N,31-N,51-N,51-N,14,34,54-nonakis-phenyl-8,28,48-trioxa-14,34,54-triaza-1,21,41-triborahexadecacyclo[47.11.1.19,13.129,33.02,47.04,45.05,24.07,22.015,20.025,44.027,42.035,40.053,61.055,60.021,63.041,62]trihexaconta-2,4,6,9,11,13(63),15,17,19,22,24,26,29,31,33(62),35,37,39,42,44,46,49,51,53(61),55,57,59-heptacosaene-11,31,51-triamine (CID 163580524) is 11-N,11-N,31-N,31-N,51-N,51-N,14,34,54-nonakis-phenyl-8,28,48-trioxa-14,34,54-triaza-1,21,41-triborahexadecacyclo[47.11.1.19,13.129,33.02,47.04,45.05,24.07,22.015,20.025,44.027,42.035,40.053,61.055,60.021,63.041,62]trihexaconta-2,4,6,9,11,13(63),15,17,19,22,24,26,29,31,33(62),35,37,39,42,44,46,49,51,53(61),55,57,59-heptacosaene-11,31,51-triamine.
What is the SMILES notation for 11-N,11-N,31-N,31-N,51-N,51-N,14,34,54-nonakis-phenyl-8,28,48-trioxa-14,34,54-triaza-1,21,41-triborahexadecacyclo[47.11.1.19,13.129,33.02,47.04,45.05,24.07,22.015,20.025,44.027,42.035,40.053,61.055,60.021,63.041,62]trihexaconta-2,4,6,9,11,13(63),15,17,19,22,24,26,29,31,33(62),35,37,39,42,44,46,49,51,53(61),55,57,59-heptacosaene-11,31,51-triamine?
The canonical SMILES for 11-N,11-N,31-N,31-N,51-N,51-N,14,34,54-nonakis-phenyl-8,28,48-trioxa-14,34,54-triaza-1,21,41-triborahexadecacyclo[47.11.1.19,13.129,33.02,47.04,45.05,24.07,22.015,20.025,44.027,42.035,40.053,61.055,60.021,63.041,62]trihexaconta-2,4,6,9,11,13(63),15,17,19,22,24,26,29,31,33(62),35,37,39,42,44,46,49,51,53(61),55,57,59-heptacosaene-11,31,51-triamine is c1ccc(N(c2ccccc2)c2cc3c4c(c2)N(c2ccccc2)c2ccccc2B4c2cc4c(cc2O3)c2cc3c(cc2c2cc5c(cc42)Oc2cc(N(c4ccccc4)c4ccccc4)cc4c2B5c2ccccc2N4c2ccccc2)Oc2cc(N(c4ccccc4)c4ccccc4)cc4c2B3c2ccccc2N4c2ccccc2)cc1.
What is the InChIKey of 11-N,11-N,31-N,31-N,51-N,51-N,14,34,54-nonakis-phenyl-8,28,48-trioxa-14,34,54-triaza-1,21,41-triborahexadecacyclo[47.11.1.19,13.129,33.02,47.04,45.05,24.07,22.015,20.025,44.027,42.035,40.053,61.055,60.021,63.041,62]trihexaconta-2,4,6,9,11,13(63),15,17,19,22,24,26,29,31,33(62),35,37,39,42,44,46,49,51,53(61),55,57,59-heptacosaene-11,31,51-triamine?
The InChIKey is WNJOZKGVCOCOQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C108H69B3N6O3/c1-10-34-70(35-11-1)112(71-36-12-2-13-37-71)79-58-97-106-103(61-79)118-100-67-85-82(64-91(100)109(106)88-52-28-31-55-94(88)115(97)76-46-22-7-23-47-76)86-68-101-93(111-90-54-30-33-57-96(90)117(78-50-26-9-27-51-78)99-60-81(63-105(119-101)108(99)111)114(74-42-18-5-19-43-74)75-44-20-6-21-45-75)66-84(86)87-69-102-92(65-83(85)87)110-89-53-29-32-56-95(89)116(77-48-24-8-25-49-77)98-59-80(62-104(120-102)107(98)110)113(72-38-14-3-15-39-72)73-40-16-4-17-41-73/h1-69H.
What are the key properties of 11-N,11-N,31-N,31-N,51-N,51-N,14,34,54-nonakis-phenyl-8,28,48-trioxa-14,34,54-triaza-1,21,41-triborahexadecacyclo[47.11.1.19,13.129,33.02,47.04,45.05,24.07,22.015,20.025,44.027,42.035,40.053,61.055,60.021,63.041,62]trihexaconta-2,4,6,9,11,13(63),15,17,19,22,24,26,29,31,33(62),35,37,39,42,44,46,49,51,53(61),55,57,59-heptacosaene-11,31,51-triamine?
11-N,11-N,31-N,31-N,51-N,51-N,14,34,54-nonakis-phenyl-8,28,48-trioxa-14,34,54-triaza-1,21,41-triborahexadecacyclo[47.11.1.19,13.129,33.02,47.04,45.05,24.07,22.015,20.025,44.027,42.035,40.053,61.055,60.021,63.041,62]trihexaconta-2,4,6,9,11,13(63),15,17,19,22,24,26,29,31,33(62),35,37,39,42,44,46,49,51,53(61),55,57,59-heptacosaene-11,31,51-triamine has a molecular weight of 1531.22 g/mol, XLogP of 22.77, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 11-N,11-N,31-N,31-N,51-N,51-N,14,34,54-nonakis-phenyl-8,28,48-trioxa-14,34,54-triaza-1,21,41-triborahexadecacyclo[47.11.1.19,13.129,33.02,47.04,45.05,24.07,22.015,20.025,44.027,42.035,40.053,61.055,60.021,63.041,62]trihexaconta-2,4,6,9,11,13(63),15,17,19,22,24,26,29,31,33(62),35,37,39,42,44,46,49,51,53(61),55,57,59-heptacosaene-11,31,51-triamine is sourced from PubChem (CID 163580524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).