bis(14-(3,15-diphenyl-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17,19,21(25),22-tridecaenyl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene);bis(11-(3,15-diphenyl-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17,19,21(25),22-tridecaenyl)benzo[b][1]benzazepine);bis(10-(3,15-diphenyl-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17,19,21(25),22-tridecaenyl)phenothiazine);bis(14-methyl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene);bis(11-methylbenzo[b][1]benzazepine);bis(10-methylphenothiazine)

C410H264N12S4 — CID 158119080

About bis(14-(3,15-diphenyl-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17,19,21(25),22-tridecaenyl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene);bis(11-(3,15-diphenyl-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17,19,21(25),22-tridecaenyl)benzo[b][1]benzazepine);bis(10-(3,15-diphenyl-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17,19,21(25),22-tridecaenyl)phenothiazine);bis(14-methyl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene);bis(11-methylbenzo[b][1]benzazepine);bis(10-methylphenothiazine)

bis(14-(3,15-diphenyl-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17,19,21(25),22-tridecaenyl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene);bis(11-(3,15-diphenyl-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17,19,21(25),22-tridecaenyl)benzo[b][1]benzazepine);bis(10-(3,15-diphenyl-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17,19,21(25),22-tridecaenyl)phenothiazine);bis(14-methyl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene);bis(11-methylbenzo[b][1]benzazepine);bis(10-methylphenothiazine) (PubChem CID 158119080) has the molecular formula C410H264N12S4 and a molecular weight of 5486.97 g/mol. Its IUPAC name is bis(14-(3,15-diphenyl-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17,19,21(25),22-tridecaenyl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene);bis(11-(3,15-diphenyl-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17,19,21(25),22-tridecaenyl)benzo[b][1]benzazepine);bis(10-(3,15-diphenyl-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17,19,21(25),22-tridecaenyl)phenothiazine);bis(14-methyl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene);bis(11-methylbenzo[b][1]benzazepine);bis(10-methylphenothiazine).

Molecular Properties

• Compound Name: bis(14-(3,15-diphenyl-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17,19,21(25),22-tridecaenyl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene);bis(11-(3,15-diphenyl-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17,19,21(25),22-tridecaenyl)benzo[b][1]benzazepine);bis(10-(3,15-diphenyl-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17,19,21(25),22-tridecaenyl)phenothiazine);bis(14-methyl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene);bis(11-methylbenzo[b][1]benzazepine);bis(10-methylphenothiazine)
• PubChem CID: 158119080
• Molecular Formula: C410H264N12S4
• Molecular Weight: 5486.97 g/mol
• Exact Mass: 5481.99
• IUPAC Name: bis(14-(3,15-diphenyl-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17,19,21(25),22-tridecaenyl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene);bis(11-(3,15-diphenyl-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17,19,21(25),22-tridecaenyl)benzo[b][1]benzazepine);bis(10-(3,15-diphenyl-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17,19,21(25),22-tridecaenyl)phenothiazine);bis(14-methyl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene);bis(11-methylbenzo[b][1]benzazepine);bis(10-methylphenothiazine)
• SMILES: C1=Cc2ccccc2N(c2ccc3c4c(-c5ccccc5)c5c6cccc7cccc(c5c(-c5ccccc5)c4c4cccc2c43)c76)c2ccccc21.C1=Cc2ccccc2N(c2ccc3c4c(-c5ccccc5)c5c6cccc7cccc(c5c(-c5ccccc5)c4c4cccc2c43)c76)c2ccccc21.CN1c2ccccc2-c2ccccc2-c2ccccc21.CN1c2ccccc2-c2ccccc2-c2ccccc21.CN1c2ccccc2C=Cc2ccccc21.CN1c2ccccc2C=Cc2ccccc21.CN1c2ccccc2Sc2ccccc21.CN1c2ccccc2Sc2ccccc21.c1ccc(-c2c3c4cccc5cccc(c3c(-c3ccccc3)c3c6ccc(N7c8ccccc8-c8ccccc8-c8ccccc87)c7cccc(c23)c76)c54)cc1.c1ccc(-c2c3c4cccc5cccc(c3c(-c3ccccc3)c3c6ccc(N7c8ccccc8-c8ccccc8-c8ccccc87)c7cccc(c23)c76)c54)cc1.c1ccc(-c2c3c4cccc5cccc(c3c(-c3ccccc3)c3c6ccc(N7c8ccccc8Sc8ccccc87)c7cccc(c23)c76)c54)cc1.c1ccc(-c2c3c4cccc5cccc(c3c(-c3ccccc3)c3c6ccc(N7c8ccccc8Sc8ccccc87)c7cccc(c23)c76)c54)cc1
• InChI: InChI=1S/2C56H33N.2C52H31N.2C50H29NS.2C19H15N.2C15H13N.2C13H11NS/c2*1-3-16-35(17-4-1)50-53-42-27-13-20-34-21-14-28-43(49(34)42)54(53)51(36-18-5-2-6-19-36)56-45-32-33-48(41-26-15-29-44(52(41)45)55(50)56)57-46-30-11-9-24-39(46)37-22-7-8-23-38(37)40-25-10-12-31-47(40)57;2*1-3-16-35(17-4-1)46-49-38-23-11-20-34-21-12-24-39(45(34)38)50(49)47(36-18-5-2-6-19-36)52-41-30-31-44(37-22-13-25-40(48(37)41)51(46)52)53-42-26-9-7-14-32(42)28-29-33-15-8-10-27-43(33)53;2*1-3-14-31(15-4-1)44-47-34-21-11-18-30-19-12-22-35(43(30)34)48(47)45(32-16-5-2-6-17-32)50-37-28-29-38(33-20-13-23-36(46(33)37)49(44)50)51-39-24-7-9-26-41(39)52-42-27-10-8-25-40(42)51;2*1-20-18-12-6-4-10-16(18)14-8-2-3-9-15(14)17-11-5-7-13-19(17)20;2*1-16-14-8-4-2-6-12(14)10-11-13-7-3-5-9-15(13)16;2*1-14-10-6-2-4-8-12(10)15-13-9-5-3-7-11(13)14/h2*1-33H;2*1-31H;2*1-29H;2*2-13H,1H3;2*2-11H,1H3;2*2-9H,1H3
• InChIKey: FRJPFSNFNDETGF-UHFFFAOYSA-N
• XLogP: 116.82
• TPSA: 38.88 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 426
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	5486.97
LogP ≤ 5	116.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of bis(14-(3,15-diphenyl-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17,19,21(25),22-tridecaenyl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene);bis(11-(3,15-diphenyl-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17,19,21(25),22-tridecaenyl)benzo[b][1]benzazepine);bis(10-(3,15-diphenyl-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17,19,21(25),22-tridecaenyl)phenothiazine);bis(14-methyl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene);bis(11-methylbenzo[b][1]benzazepine);bis(10-methylphenothiazine)?

The IUPAC name of bis(14-(3,15-diphenyl-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17,19,21(25),22-tridecaenyl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene);bis(11-(3,15-diphenyl-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17,19,21(25),22-tridecaenyl)benzo[b][1]benzazepine);bis(10-(3,15-diphenyl-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17,19,21(25),22-tridecaenyl)phenothiazine);bis(14-methyl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene);bis(11-methylbenzo[b][1]benzazepine);bis(10-methylphenothiazine) (CID 158119080) is bis(14-(3,15-diphenyl-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17,19,21(25),22-tridecaenyl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene);bis(11-(3,15-diphenyl-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17,19,21(25),22-tridecaenyl)benzo[b][1]benzazepine);bis(10-(3,15-diphenyl-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17,19,21(25),22-tridecaenyl)phenothiazine);bis(14-methyl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene);bis(11-methylbenzo[b][1]benzazepine);bis(10-methylphenothiazine).

What is the SMILES notation for bis(14-(3,15-diphenyl-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17,19,21(25),22-tridecaenyl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene);bis(11-(3,15-diphenyl-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17,19,21(25),22-tridecaenyl)benzo[b][1]benzazepine);bis(10-(3,15-diphenyl-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17,19,21(25),22-tridecaenyl)phenothiazine);bis(14-methyl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene);bis(11-methylbenzo[b][1]benzazepine);bis(10-methylphenothiazine)?

The canonical SMILES for bis(14-(3,15-diphenyl-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17,19,21(25),22-tridecaenyl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene);bis(11-(3,15-diphenyl-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17,19,21(25),22-tridecaenyl)benzo[b][1]benzazepine);bis(10-(3,15-diphenyl-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17,19,21(25),22-tridecaenyl)phenothiazine);bis(14-methyl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene);bis(11-methylbenzo[b][1]benzazepine);bis(10-methylphenothiazine) is C1=Cc2ccccc2N(c2ccc3c4c(-c5ccccc5)c5c6cccc7cccc(c5c(-c5ccccc5)c4c4cccc2c43)c76)c2ccccc21.C1=Cc2ccccc2N(c2ccc3c4c(-c5ccccc5)c5c6cccc7cccc(c5c(-c5ccccc5)c4c4cccc2c43)c76)c2ccccc21.CN1c2ccccc2-c2ccccc2-c2ccccc21.CN1c2ccccc2-c2ccccc2-c2ccccc21.CN1c2ccccc2C=Cc2ccccc21.CN1c2ccccc2C=Cc2ccccc21.CN1c2ccccc2Sc2ccccc21.CN1c2ccccc2Sc2ccccc21.c1ccc(-c2c3c4cccc5cccc(c3c(-c3ccccc3)c3c6ccc(N7c8ccccc8-c8ccccc8-c8ccccc87)c7cccc(c23)c76)c54)cc1.c1ccc(-c2c3c4cccc5cccc(c3c(-c3ccccc3)c3c6ccc(N7c8ccccc8-c8ccccc8-c8ccccc87)c7cccc(c23)c76)c54)cc1.c1ccc(-c2c3c4cccc5cccc(c3c(-c3ccccc3)c3c6ccc(N7c8ccccc8Sc8ccccc87)c7cccc(c23)c76)c54)cc1.c1ccc(-c2c3c4cccc5cccc(c3c(-c3ccccc3)c3c6ccc(N7c8ccccc8Sc8ccccc87)c7cccc(c23)c76)c54)cc1.

What is the InChIKey of bis(14-(3,15-diphenyl-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17,19,21(25),22-tridecaenyl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene);bis(11-(3,15-diphenyl-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17,19,21(25),22-tridecaenyl)benzo[b][1]benzazepine);bis(10-(3,15-diphenyl-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17,19,21(25),22-tridecaenyl)phenothiazine);bis(14-methyl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene);bis(11-methylbenzo[b][1]benzazepine);bis(10-methylphenothiazine)?

The InChIKey is FRJPFSNFNDETGF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C56H33N.2C52H31N.2C50H29NS.2C19H15N.2C15H13N.2C13H11NS/c2*1-3-16-35(17-4-1)50-53-42-27-13-20-34-21-14-28-43(49(34)42)54(53)51(36-18-5-2-6-19-36)56-45-32-33-48(41-26-15-29-44(52(41)45)55(50)56)57-46-30-11-9-24-39(46)37-22-7-8-23-38(37)40-25-10-12-31-47(40)57;2*1-3-16-35(17-4-1)46-49-38-23-11-20-34-21-12-24-39(45(34)38)50(49)47(36-18-5-2-6-19-36)52-41-30-31-44(37-22-13-25-40(48(37)41)51(46)52)53-42-26-9-7-14-32(42)28-29-33-15-8-10-27-43(33)53;2*1-3-14-31(15-4-1)44-47-34-21-11-18-30-19-12-22-35(43(30)34)48(47)45(32-16-5-2-6-17-32)50-37-28-29-38(33-20-13-23-36(46(33)37)49(44)50)51-39-24-7-9-26-41(39)52-42-27-10-8-25-40(42)51;2*1-20-18-12-6-4-10-16(18)14-8-2-3-9-15(14)17-11-5-7-13-19(17)20;2*1-16-14-8-4-2-6-12(14)10-11-13-7-3-5-9-15(13)16;2*1-14-10-6-2-4-8-12(10)15-13-9-5-3-7-11(13)14/h2*1-33H;2*1-31H;2*1-29H;2*2-13H,1H3;2*2-11H,1H3;2*2-9H,1H3.

What are the key properties of bis(14-(3,15-diphenyl-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17,19,21(25),22-tridecaenyl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene);bis(11-(3,15-diphenyl-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17,19,21(25),22-tridecaenyl)benzo[b][1]benzazepine);bis(10-(3,15-diphenyl-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17,19,21(25),22-tridecaenyl)phenothiazine);bis(14-methyl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene);bis(11-methylbenzo[b][1]benzazepine);bis(10-methylphenothiazine)?

bis(14-(3,15-diphenyl-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17,19,21(25),22-tridecaenyl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene);bis(11-(3,15-diphenyl-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17,19,21(25),22-tridecaenyl)benzo[b][1]benzazepine);bis(10-(3,15-diphenyl-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17,19,21(25),22-tridecaenyl)phenothiazine);bis(14-methyl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene);bis(11-methylbenzo[b][1]benzazepine);bis(10-methylphenothiazine) has a molecular weight of 5486.97 g/mol, XLogP of 116.82, 18 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for bis(14-(3,15-diphenyl-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17,19,21(25),22-tridecaenyl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene);bis(11-(3,15-diphenyl-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17,19,21(25),22-tridecaenyl)benzo[b][1]benzazepine);bis(10-(3,15-diphenyl-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17,19,21(25),22-tridecaenyl)phenothiazine);bis(14-methyl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene);bis(11-methylbenzo[b][1]benzazepine);bis(10-methylphenothiazine) is sourced from PubChem (CID 158119080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).