7,18-bis[(2S)-hexan-2-yl]-22-isocyano-6,17-dioxo-8,19-bis(sulfanylidene)-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;14,26-dichloro-7,18-bis[(2S)-hexan-2-yl]-11-isocyano-22-methyl-8,19-bis(sulfanylidene)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3,5(25),9,11,13,15,20(24),21-decaene-6,17-dione;11,22-difluoro-7,18-bis[(2S)-hexan-2-yl]-8,19-bis(sulfanylidene)-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-6,17-dione

C112H97Cl2F2N9O6S6 — CID 123486131

About 7,18-bis[(2S)-hexan-2-yl]-22-isocyano-6,17-dioxo-8,19-bis(sulfanylidene)-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;14,26-dichloro-7,18-bis[(2S)-hexan-2-yl]-11-isocyano-22-methyl-8,19-bis(sulfanylidene)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3,5(25),9,11,13,15,20(24),21-decaene-6,17-dione;11,22-difluoro-7,18-bis[(2S)-hexan-2-yl]-8,19-bis(sulfanylidene)-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-6,17-dione

7,18-bis[(2S)-hexan-2-yl]-22-isocyano-6,17-dioxo-8,19-bis(sulfanylidene)-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;14,26-dichloro-7,18-bis[(2S)-hexan-2-yl]-11-isocyano-22-methyl-8,19-bis(sulfanylidene)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3,5(25),9,11,13,15,20(24),21-decaene-6,17-dione;11,22-difluoro-7,18-bis[(2S)-hexan-2-yl]-8,19-bis(sulfanylidene)-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-6,17-dione (PubChem CID 123486131) has the molecular formula C112H97Cl2F2N9O6S6 and a molecular weight of 1966.37 g/mol. Its IUPAC name is 7,18-bis[(2S)-hexan-2-yl]-22-isocyano-6,17-dioxo-8,19-bis(sulfanylidene)-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;14,26-dichloro-7,18-bis[(2S)-hexan-2-yl]-11-isocyano-22-methyl-8,19-bis(sulfanylidene)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3,5(25),9,11,13,15,20(24),21-decaene-6,17-dione;11,22-difluoro-7,18-bis[(2S)-hexan-2-yl]-8,19-bis(sulfanylidene)-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-6,17-dione.

Molecular Properties

• Compound Name: 7,18-bis[(2S)-hexan-2-yl]-22-isocyano-6,17-dioxo-8,19-bis(sulfanylidene)-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;14,26-dichloro-7,18-bis[(2S)-hexan-2-yl]-11-isocyano-22-methyl-8,19-bis(sulfanylidene)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3,5(25),9,11,13,15,20(24),21-decaene-6,17-dione;11,22-difluoro-7,18-bis[(2S)-hexan-2-yl]-8,19-bis(sulfanylidene)-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-6,17-dione
• PubChem CID: 123486131
• Molecular Formula: C112H97Cl2F2N9O6S6
• Molecular Weight: 1966.37 g/mol
• Exact Mass: 1963.52
• IUPAC Name: 7,18-bis[(2S)-hexan-2-yl]-22-isocyano-6,17-dioxo-8,19-bis(sulfanylidene)-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;14,26-dichloro-7,18-bis[(2S)-hexan-2-yl]-11-isocyano-22-methyl-8,19-bis(sulfanylidene)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3,5(25),9,11,13,15,20(24),21-decaene-6,17-dione;11,22-difluoro-7,18-bis[(2S)-hexan-2-yl]-8,19-bis(sulfanylidene)-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-6,17-dione
• SMILES: CCCC[C@H](C)N1C(=O)c2ccc3c4c(F)cc5c6c(ccc(c7c(F)cc(c2c37)C1=S)c64)C(=O)N([C@@H](C)CCCC)C5=S.[C-]#[N+]c1cc2c3c(cc(Cl)c4c5c(C)cc6c7c(cc(Cl)c(c1c34)c75)C(=O)N([C@@H](C)CCCC)C6=S)C(=O)N([C@@H](C)CCCC)C2=S.[C-]#[N+]c1cc2c3c(ccc4c5c(C#N)cc6c7c(ccc(c1c34)c75)C(=O)N([C@@H](C)CCCC)C6=S)C(=O)N([C@@H](C)CCCC)C2=S
• InChI: InChI=1S/C38H33Cl2N3O2S2.C38H32N4O2S2.C36H32F2N2O2S2/c1-7-9-11-18(4)42-35(44)20-15-25(40)31-32-26(41-6)16-23-29-21(36(45)43(38(23)47)19(5)12-10-8-2)14-24(39)30(34(29)32)27-17(3)13-22(37(42)46)28(20)33(27)31;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;1-5-7-9-17(3)39-33(41)21-13-11-19-30-26(38)16-24-28-22(34(42)40(36(24)44)18(4)10-8-6-2)14-12-20(32(28)30)29-25(37)15-23(35(39)43)27(21)31(19)29/h13-16,18-19H,7-12H2,1-5H3;12-17,19-20H,6-11H2,1-4H3;11-18H,5-10H2,1-4H3/t18-,19-;19-,20-;17-,18-/m000/s1
• InChIKey: HHBULMJRFBVQKZ-PCKWAYTBSA-N
• XLogP: 30.34
• TPSA: 154.37 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 24
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1966.37
LogP ≤ 5	30.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7,18-bis[(2S)-hexan-2-yl]-22-isocyano-6,17-dioxo-8,19-bis(sulfanylidene)-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;14,26-dichloro-7,18-bis[(2S)-hexan-2-yl]-11-isocyano-22-methyl-8,19-bis(sulfanylidene)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3,5(25),9,11,13,15,20(24),21-decaene-6,17-dione;11,22-difluoro-7,18-bis[(2S)-hexan-2-yl]-8,19-bis(sulfanylidene)-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-6,17-dione?

The IUPAC name of 7,18-bis[(2S)-hexan-2-yl]-22-isocyano-6,17-dioxo-8,19-bis(sulfanylidene)-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;14,26-dichloro-7,18-bis[(2S)-hexan-2-yl]-11-isocyano-22-methyl-8,19-bis(sulfanylidene)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3,5(25),9,11,13,15,20(24),21-decaene-6,17-dione;11,22-difluoro-7,18-bis[(2S)-hexan-2-yl]-8,19-bis(sulfanylidene)-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-6,17-dione (CID 123486131) is 7,18-bis[(2S)-hexan-2-yl]-22-isocyano-6,17-dioxo-8,19-bis(sulfanylidene)-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;14,26-dichloro-7,18-bis[(2S)-hexan-2-yl]-11-isocyano-22-methyl-8,19-bis(sulfanylidene)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3,5(25),9,11,13,15,20(24),21-decaene-6,17-dione;11,22-difluoro-7,18-bis[(2S)-hexan-2-yl]-8,19-bis(sulfanylidene)-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-6,17-dione.

What is the SMILES notation for 7,18-bis[(2S)-hexan-2-yl]-22-isocyano-6,17-dioxo-8,19-bis(sulfanylidene)-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;14,26-dichloro-7,18-bis[(2S)-hexan-2-yl]-11-isocyano-22-methyl-8,19-bis(sulfanylidene)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3,5(25),9,11,13,15,20(24),21-decaene-6,17-dione;11,22-difluoro-7,18-bis[(2S)-hexan-2-yl]-8,19-bis(sulfanylidene)-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-6,17-dione?

The canonical SMILES for 7,18-bis[(2S)-hexan-2-yl]-22-isocyano-6,17-dioxo-8,19-bis(sulfanylidene)-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;14,26-dichloro-7,18-bis[(2S)-hexan-2-yl]-11-isocyano-22-methyl-8,19-bis(sulfanylidene)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3,5(25),9,11,13,15,20(24),21-decaene-6,17-dione;11,22-difluoro-7,18-bis[(2S)-hexan-2-yl]-8,19-bis(sulfanylidene)-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-6,17-dione is CCCC[C@H](C)N1C(=O)c2ccc3c4c(F)cc5c6c(ccc(c7c(F)cc(c2c37)C1=S)c64)C(=O)N([C@@H](C)CCCC)C5=S.[C-]#[N+]c1cc2c3c(cc(Cl)c4c5c(C)cc6c7c(cc(Cl)c(c1c34)c75)C(=O)N([C@@H](C)CCCC)C6=S)C(=O)N([C@@H](C)CCCC)C2=S.[C-]#[N+]c1cc2c3c(ccc4c5c(C#N)cc6c7c(ccc(c1c34)c75)C(=O)N([C@@H](C)CCCC)C6=S)C(=O)N([C@@H](C)CCCC)C2=S.

What is the InChIKey of 7,18-bis[(2S)-hexan-2-yl]-22-isocyano-6,17-dioxo-8,19-bis(sulfanylidene)-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;14,26-dichloro-7,18-bis[(2S)-hexan-2-yl]-11-isocyano-22-methyl-8,19-bis(sulfanylidene)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3,5(25),9,11,13,15,20(24),21-decaene-6,17-dione;11,22-difluoro-7,18-bis[(2S)-hexan-2-yl]-8,19-bis(sulfanylidene)-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-6,17-dione?

The InChIKey is HHBULMJRFBVQKZ-PCKWAYTBSA-N. The full InChI is InChI=1S/C38H33Cl2N3O2S2.C38H32N4O2S2.C36H32F2N2O2S2/c1-7-9-11-18(4)42-35(44)20-15-25(40)31-32-26(41-6)16-23-29-21(36(45)43(38(23)47)19(5)12-10-8-2)14-24(39)30(34(29)32)27-17(3)13-22(37(42)46)28(20)33(27)31;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;1-5-7-9-17(3)39-33(41)21-13-11-19-30-26(38)16-24-28-22(34(42)40(36(24)44)18(4)10-8-6-2)14-12-20(32(28)30)29-25(37)15-23(35(39)43)27(21)31(19)29/h13-16,18-19H,7-12H2,1-5H3;12-17,19-20H,6-11H2,1-4H3;11-18H,5-10H2,1-4H3/t18-,19-;19-,20-;17-,18-/m000/s1.

What are the key properties of 7,18-bis[(2S)-hexan-2-yl]-22-isocyano-6,17-dioxo-8,19-bis(sulfanylidene)-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;14,26-dichloro-7,18-bis[(2S)-hexan-2-yl]-11-isocyano-22-methyl-8,19-bis(sulfanylidene)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3,5(25),9,11,13,15,20(24),21-decaene-6,17-dione;11,22-difluoro-7,18-bis[(2S)-hexan-2-yl]-8,19-bis(sulfanylidene)-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-6,17-dione?

7,18-bis[(2S)-hexan-2-yl]-22-isocyano-6,17-dioxo-8,19-bis(sulfanylidene)-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;14,26-dichloro-7,18-bis[(2S)-hexan-2-yl]-11-isocyano-22-methyl-8,19-bis(sulfanylidene)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3,5(25),9,11,13,15,20(24),21-decaene-6,17-dione;11,22-difluoro-7,18-bis[(2S)-hexan-2-yl]-8,19-bis(sulfanylidene)-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-6,17-dione has a molecular weight of 1966.37 g/mol, XLogP of 30.34, 24 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 7,18-bis[(2S)-hexan-2-yl]-22-isocyano-6,17-dioxo-8,19-bis(sulfanylidene)-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;14,26-dichloro-7,18-bis[(2S)-hexan-2-yl]-11-isocyano-22-methyl-8,19-bis(sulfanylidene)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3,5(25),9,11,13,15,20(24),21-decaene-6,17-dione;11,22-difluoro-7,18-bis[(2S)-hexan-2-yl]-8,19-bis(sulfanylidene)-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-6,17-dione is sourced from PubChem (CID 123486131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).