7,18-bis[(2S)-hexan-2-yl]-22-isocyano-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11-carbonitrile;7,15-didodecyl-6,11,16-trithiapentacyclo[10.7.0.02,10.05,9.013,17]nonadeca-1(12),2(10),3,5(9),7,13(17),14,18-octaene;2,7-dioctyl-[1]benzothiolo[3,2-b][1]benzothiole;7,18-dioctyl-6,11,17,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),3,5(9),7,13(21),14,16(20),18-nonaene;7-dodecyl-6,11,16-trithiapentacyclo[10.7.0.02,10.05,9.013,17]nonadeca-1(12),2(10),3,5(9),7,13(17),14,18-octaene

C170H200N4O4S12 — CID 160766859

About 7,18-bis[(2S)-hexan-2-yl]-22-isocyano-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11-carbonitrile;7,15-didodecyl-6,11,16-trithiapentacyclo[10.7.0.02,10.05,9.013,17]nonadeca-1(12),2(10),3,5(9),7,13(17),14,18-octaene;2,7-dioctyl-[1]benzothiolo[3,2-b][1]benzothiole;7,18-dioctyl-6,11,17,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),3,5(9),7,13(21),14,16(20),18-nonaene;7-dodecyl-6,11,16-trithiapentacyclo[10.7.0.02,10.05,9.013,17]nonadeca-1(12),2(10),3,5(9),7,13(17),14,18-octaene

7,18-bis[(2S)-hexan-2-yl]-22-isocyano-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11-carbonitrile;7,15-didodecyl-6,11,16-trithiapentacyclo[10.7.0.02,10.05,9.013,17]nonadeca-1(12),2(10),3,5(9),7,13(17),14,18-octaene;2,7-dioctyl-[1]benzothiolo[3,2-b][1]benzothiole;7,18-dioctyl-6,11,17,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),3,5(9),7,13(21),14,16(20),18-nonaene;7-dodecyl-6,11,16-trithiapentacyclo[10.7.0.02,10.05,9.013,17]nonadeca-1(12),2(10),3,5(9),7,13(17),14,18-octaene (PubChem CID 160766859) has the molecular formula C170H200N4O4S12 and a molecular weight of 2748.30 g/mol. Its IUPAC name is 7,18-bis[(2S)-hexan-2-yl]-22-isocyano-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11-carbonitrile;7,15-didodecyl-6,11,16-trithiapentacyclo[10.7.0.02,10.05,9.013,17]nonadeca-1(12),2(10),3,5(9),7,13(17),14,18-octaene;2,7-dioctyl-[1]benzothiolo[3,2-b][1]benzothiole;7,18-dioctyl-6,11,17,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),3,5(9),7,13(21),14,16(20),18-nonaene;7-dodecyl-6,11,16-trithiapentacyclo[10.7.0.02,10.05,9.013,17]nonadeca-1(12),2(10),3,5(9),7,13(17),14,18-octaene.

Molecular Properties

• Compound Name: 7,18-bis[(2S)-hexan-2-yl]-22-isocyano-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11-carbonitrile;7,15-didodecyl-6,11,16-trithiapentacyclo[10.7.0.02,10.05,9.013,17]nonadeca-1(12),2(10),3,5(9),7,13(17),14,18-octaene;2,7-dioctyl-[1]benzothiolo[3,2-b][1]benzothiole;7,18-dioctyl-6,11,17,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),3,5(9),7,13(21),14,16(20),18-nonaene;7-dodecyl-6,11,16-trithiapentacyclo[10.7.0.02,10.05,9.013,17]nonadeca-1(12),2(10),3,5(9),7,13(17),14,18-octaene
• PubChem CID: 160766859
• Molecular Formula: C170H200N4O4S12
• Molecular Weight: 2748.30 g/mol
• Exact Mass: 2745.22
• IUPAC Name: 7,18-bis[(2S)-hexan-2-yl]-22-isocyano-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11-carbonitrile;7,15-didodecyl-6,11,16-trithiapentacyclo[10.7.0.02,10.05,9.013,17]nonadeca-1(12),2(10),3,5(9),7,13(17),14,18-octaene;2,7-dioctyl-[1]benzothiolo[3,2-b][1]benzothiole;7,18-dioctyl-6,11,17,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),3,5(9),7,13(21),14,16(20),18-nonaene;7-dodecyl-6,11,16-trithiapentacyclo[10.7.0.02,10.05,9.013,17]nonadeca-1(12),2(10),3,5(9),7,13(17),14,18-octaene
• SMILES: CCCCCCCCCCCCc1cc2c(ccc3c4ccc5sc(CCCCCCCCCCCC)cc5c4sc23)s1.CCCCCCCCCCCCc1cc2c(ccc3c4ccc5sccc5c4sc23)s1.CCCCCCCCc1cc2c(ccc3c2sc2c4ccc5sc(CCCCCCCC)cc5c4sc32)s1.CCCCCCCCc1ccc2c(c1)sc1c3ccc(CCCCCCCC)cc3sc21.[C-]#[N+]c1cc2c3c(ccc4c5c(C#N)cc6c7c(ccc(c1c34)c75)C(=O)N([C@@H](C)CCCC)C6=O)C(=O)N([C@@H](C)CCCC)C2=O
• InChI: InChI=1S/C40H56S3.C38H32N4O4.C34H40S4.C30H40S2.C28H32S3/c1-3-5-7-9-11-13-15-17-19-21-23-31-29-35-37(41-31)27-25-33-34-26-28-38-36(40(34)43-39(33)35)30-32(42-38)24-22-20-18-16-14-12-10-8-6-4-2;1-6-8-10-19(3)41-35(43)24-15-13-23-32-28(40-5)17-27-31-25(36(44)42(38(27)46)20(4)11-9-7-2)14-12-22(34(31)32)29-21(18-39)16-26(37(41)45)30(24)33(23)29;1-3-5-7-9-11-13-15-23-21-27-29(35-23)19-17-25-31(27)37-34-26-18-20-30-28(32(26)38-33(25)34)22-24(36-30)16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-23-17-19-25-27(21-23)31-30-26-20-18-24(22-28(26)32-29(25)30)16-14-12-10-8-6-4-2;1-2-3-4-5-6-7-8-9-10-11-12-20-19-24-26(30-20)16-14-22-21-13-15-25-23(17-18-29-25)27(21)31-28(22)24/h25-30H,3-24H2,1-2H3;12-17,19-20H,6-11H2,1-4H3;17-22H,3-16H2,1-2H3;17-22H,3-16H2,1-2H3;13-19H,2-12H2,1H3/t;19-,20-;;;/m.0.../s1
• InChIKey: RYUGAEHTIOCPQQ-SYVZRZNKSA-N
• XLogP: 59.45
• TPSA: 102.91 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 69
• Heavy Atoms: 190
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2748.30
LogP ≤ 5	59.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7,18-bis[(2S)-hexan-2-yl]-22-isocyano-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11-carbonitrile;7,15-didodecyl-6,11,16-trithiapentacyclo[10.7.0.02,10.05,9.013,17]nonadeca-1(12),2(10),3,5(9),7,13(17),14,18-octaene;2,7-dioctyl-[1]benzothiolo[3,2-b][1]benzothiole;7,18-dioctyl-6,11,17,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),3,5(9),7,13(21),14,16(20),18-nonaene;7-dodecyl-6,11,16-trithiapentacyclo[10.7.0.02,10.05,9.013,17]nonadeca-1(12),2(10),3,5(9),7,13(17),14,18-octaene?

The IUPAC name of 7,18-bis[(2S)-hexan-2-yl]-22-isocyano-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11-carbonitrile;7,15-didodecyl-6,11,16-trithiapentacyclo[10.7.0.02,10.05,9.013,17]nonadeca-1(12),2(10),3,5(9),7,13(17),14,18-octaene;2,7-dioctyl-[1]benzothiolo[3,2-b][1]benzothiole;7,18-dioctyl-6,11,17,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),3,5(9),7,13(21),14,16(20),18-nonaene;7-dodecyl-6,11,16-trithiapentacyclo[10.7.0.02,10.05,9.013,17]nonadeca-1(12),2(10),3,5(9),7,13(17),14,18-octaene (CID 160766859) is 7,18-bis[(2S)-hexan-2-yl]-22-isocyano-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11-carbonitrile;7,15-didodecyl-6,11,16-trithiapentacyclo[10.7.0.02,10.05,9.013,17]nonadeca-1(12),2(10),3,5(9),7,13(17),14,18-octaene;2,7-dioctyl-[1]benzothiolo[3,2-b][1]benzothiole;7,18-dioctyl-6,11,17,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),3,5(9),7,13(21),14,16(20),18-nonaene;7-dodecyl-6,11,16-trithiapentacyclo[10.7.0.02,10.05,9.013,17]nonadeca-1(12),2(10),3,5(9),7,13(17),14,18-octaene.

What is the SMILES notation for 7,18-bis[(2S)-hexan-2-yl]-22-isocyano-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11-carbonitrile;7,15-didodecyl-6,11,16-trithiapentacyclo[10.7.0.02,10.05,9.013,17]nonadeca-1(12),2(10),3,5(9),7,13(17),14,18-octaene;2,7-dioctyl-[1]benzothiolo[3,2-b][1]benzothiole;7,18-dioctyl-6,11,17,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),3,5(9),7,13(21),14,16(20),18-nonaene;7-dodecyl-6,11,16-trithiapentacyclo[10.7.0.02,10.05,9.013,17]nonadeca-1(12),2(10),3,5(9),7,13(17),14,18-octaene?

The canonical SMILES for 7,18-bis[(2S)-hexan-2-yl]-22-isocyano-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11-carbonitrile;7,15-didodecyl-6,11,16-trithiapentacyclo[10.7.0.02,10.05,9.013,17]nonadeca-1(12),2(10),3,5(9),7,13(17),14,18-octaene;2,7-dioctyl-[1]benzothiolo[3,2-b][1]benzothiole;7,18-dioctyl-6,11,17,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),3,5(9),7,13(21),14,16(20),18-nonaene;7-dodecyl-6,11,16-trithiapentacyclo[10.7.0.02,10.05,9.013,17]nonadeca-1(12),2(10),3,5(9),7,13(17),14,18-octaene is CCCCCCCCCCCCc1cc2c(ccc3c4ccc5sc(CCCCCCCCCCCC)cc5c4sc23)s1.CCCCCCCCCCCCc1cc2c(ccc3c4ccc5sccc5c4sc23)s1.CCCCCCCCc1cc2c(ccc3c2sc2c4ccc5sc(CCCCCCCC)cc5c4sc32)s1.CCCCCCCCc1ccc2c(c1)sc1c3ccc(CCCCCCCC)cc3sc21.[C-]#[N+]c1cc2c3c(ccc4c5c(C#N)cc6c7c(ccc(c1c34)c75)C(=O)N([C@@H](C)CCCC)C6=O)C(=O)N([C@@H](C)CCCC)C2=O.

What is the InChIKey of 7,18-bis[(2S)-hexan-2-yl]-22-isocyano-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11-carbonitrile;7,15-didodecyl-6,11,16-trithiapentacyclo[10.7.0.02,10.05,9.013,17]nonadeca-1(12),2(10),3,5(9),7,13(17),14,18-octaene;2,7-dioctyl-[1]benzothiolo[3,2-b][1]benzothiole;7,18-dioctyl-6,11,17,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),3,5(9),7,13(21),14,16(20),18-nonaene;7-dodecyl-6,11,16-trithiapentacyclo[10.7.0.02,10.05,9.013,17]nonadeca-1(12),2(10),3,5(9),7,13(17),14,18-octaene?

The InChIKey is RYUGAEHTIOCPQQ-SYVZRZNKSA-N. The full InChI is InChI=1S/C40H56S3.C38H32N4O4.C34H40S4.C30H40S2.C28H32S3/c1-3-5-7-9-11-13-15-17-19-21-23-31-29-35-37(41-31)27-25-33-34-26-28-38-36(40(34)43-39(33)35)30-32(42-38)24-22-20-18-16-14-12-10-8-6-4-2;1-6-8-10-19(3)41-35(43)24-15-13-23-32-28(40-5)17-27-31-25(36(44)42(38(27)46)20(4)11-9-7-2)14-12-22(34(31)32)29-21(18-39)16-26(37(41)45)30(24)33(23)29;1-3-5-7-9-11-13-15-23-21-27-29(35-23)19-17-25-31(27)37-34-26-18-20-30-28(32(26)38-33(25)34)22-24(36-30)16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-23-17-19-25-27(21-23)31-30-26-20-18-24(22-28(26)32-29(25)30)16-14-12-10-8-6-4-2;1-2-3-4-5-6-7-8-9-10-11-12-20-19-24-26(30-20)16-14-22-21-13-15-25-23(17-18-29-25)27(21)31-28(22)24/h25-30H,3-24H2,1-2H3;12-17,19-20H,6-11H2,1-4H3;17-22H,3-16H2,1-2H3;17-22H,3-16H2,1-2H3;13-19H,2-12H2,1H3/t;19-,20-;;;/m.0.../s1.

What are the key properties of 7,18-bis[(2S)-hexan-2-yl]-22-isocyano-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11-carbonitrile;7,15-didodecyl-6,11,16-trithiapentacyclo[10.7.0.02,10.05,9.013,17]nonadeca-1(12),2(10),3,5(9),7,13(17),14,18-octaene;2,7-dioctyl-[1]benzothiolo[3,2-b][1]benzothiole;7,18-dioctyl-6,11,17,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),3,5(9),7,13(21),14,16(20),18-nonaene;7-dodecyl-6,11,16-trithiapentacyclo[10.7.0.02,10.05,9.013,17]nonadeca-1(12),2(10),3,5(9),7,13(17),14,18-octaene?

7,18-bis[(2S)-hexan-2-yl]-22-isocyano-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11-carbonitrile;7,15-didodecyl-6,11,16-trithiapentacyclo[10.7.0.02,10.05,9.013,17]nonadeca-1(12),2(10),3,5(9),7,13(17),14,18-octaene;2,7-dioctyl-[1]benzothiolo[3,2-b][1]benzothiole;7,18-dioctyl-6,11,17,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),3,5(9),7,13(21),14,16(20),18-nonaene;7-dodecyl-6,11,16-trithiapentacyclo[10.7.0.02,10.05,9.013,17]nonadeca-1(12),2(10),3,5(9),7,13(17),14,18-octaene has a molecular weight of 2748.30 g/mol, XLogP of 59.45, 69 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 7,18-bis[(2S)-hexan-2-yl]-22-isocyano-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11-carbonitrile;7,15-didodecyl-6,11,16-trithiapentacyclo[10.7.0.02,10.05,9.013,17]nonadeca-1(12),2(10),3,5(9),7,13(17),14,18-octaene;2,7-dioctyl-[1]benzothiolo[3,2-b][1]benzothiole;7,18-dioctyl-6,11,17,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),3,5(9),7,13(21),14,16(20),18-nonaene;7-dodecyl-6,11,16-trithiapentacyclo[10.7.0.02,10.05,9.013,17]nonadeca-1(12),2(10),3,5(9),7,13(17),14,18-octaene is sourced from PubChem (CID 160766859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).