3-isocyano-9,16-dimethyl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6(23),7,9,11(21),12,14(22),18-decaene-15,17-dione;3-isocyano-12,16-dimethyl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione;12-isocyano-3,16-dimethyl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione;12-isocyano-16,20-dimethyl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione;11-isocyano-7,18,22-trimethyl-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-6,8,17,19-tetrone

C128H71N11O12 — CID 160571162

About 3-isocyano-9,16-dimethyl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6(23),7,9,11(21),12,14(22),18-decaene-15,17-dione;3-isocyano-12,16-dimethyl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione;12-isocyano-3,16-dimethyl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione;12-isocyano-16,20-dimethyl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione;11-isocyano-7,18,22-trimethyl-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-6,8,17,19-tetrone

3-isocyano-9,16-dimethyl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6(23),7,9,11(21),12,14(22),18-decaene-15,17-dione;3-isocyano-12,16-dimethyl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione;12-isocyano-3,16-dimethyl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione;12-isocyano-16,20-dimethyl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione;11-isocyano-7,18,22-trimethyl-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-6,8,17,19-tetrone (PubChem CID 160571162) has the molecular formula C128H71N11O12 and a molecular weight of 1955.04 g/mol. Its IUPAC name is 3-isocyano-9,16-dimethyl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6(23),7,9,11(21),12,14(22),18-decaene-15,17-dione;3-isocyano-12,16-dimethyl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione;12-isocyano-3,16-dimethyl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione;12-isocyano-16,20-dimethyl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione;11-isocyano-7,18,22-trimethyl-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-6,8,17,19-tetrone.

Molecular Properties

• Compound Name: 3-isocyano-9,16-dimethyl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6(23),7,9,11(21),12,14(22),18-decaene-15,17-dione;3-isocyano-12,16-dimethyl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione;12-isocyano-3,16-dimethyl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione;12-isocyano-16,20-dimethyl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione;11-isocyano-7,18,22-trimethyl-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-6,8,17,19-tetrone
• PubChem CID: 160571162
• Molecular Formula: C128H71N11O12
• Molecular Weight: 1955.04 g/mol
• Exact Mass: 1953.53
• IUPAC Name: 3-isocyano-9,16-dimethyl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6(23),7,9,11(21),12,14(22),18-decaene-15,17-dione;3-isocyano-12,16-dimethyl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione;12-isocyano-3,16-dimethyl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione;12-isocyano-16,20-dimethyl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione;11-isocyano-7,18,22-trimethyl-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-6,8,17,19-tetrone
• SMILES: [C-]#[N+]c1cc2c3c(cc(C)c4c5cccc6cccc(c1c34)c65)C(=O)N(C)C2=O.[C-]#[N+]c1cc2c3c(ccc4c5c(C)cc6c7c(ccc(c1c34)c75)C(=O)N(C)C6=O)C(=O)N(C)C2=O.[C-]#[N+]c1cc2c3c(ccc4c5c(C)ccc6cccc(c1c34)c65)C(=O)N(C)C2=O.[C-]#[N+]c1ccc2ccc(C)c3c4ccc5c6c(ccc(c1c23)c64)C(=O)N(C)C5=O.[C-]#[N+]c1ccc2cccc3c4c(C)cc5c6c(ccc(c1c23)c64)C(=O)N(C)C5=O
• InChI: InChI=1S/C28H15N3O4.4C25H14N2O2/c1-11-9-16-20-14(25(32)30(3)27(16)34)8-6-13-22-18(29-2)10-17-21-15(26(33)31(4)28(17)35)7-5-12(24(21)22)19(11)23(13)20;1-12-10-16-21-17(25(29)27(3)24(16)28)11-18(26-2)22-15-9-5-7-13-6-4-8-14(20(13)15)19(12)23(21)22;1-12-4-5-13-6-11-18(26-2)23-15-8-10-17-22-16(24(28)27(3)25(17)29)9-7-14(21(15)22)19(12)20(13)23;1-12-11-17-21-16(24(28)27(3)25(17)29)9-8-15-22-18(26-2)10-7-13-5-4-6-14(20(13)22)19(12)23(15)21;1-12-7-8-13-5-4-6-14-20(13)19(12)15-9-10-16-21-17(25(29)27(3)24(16)28)11-18(26-2)22(14)23(15)21/h5-10H,1,3-4H3;4*4-11H,1,3H3
• InChIKey: RAOLCYZZTYUNDM-UHFFFAOYSA-N
• XLogP: 28.34
• TPSA: 246.08 Ų
• H-Bond Acceptors: 12
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1955.04
LogP ≤ 5	28.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'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 3-isocyano-9,16-dimethyl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6(23),7,9,11(21),12,14(22),18-decaene-15,17-dione;3-isocyano-12,16-dimethyl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione;12-isocyano-3,16-dimethyl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione;12-isocyano-16,20-dimethyl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione;11-isocyano-7,18,22-trimethyl-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-6,8,17,19-tetrone?

The IUPAC name of 3-isocyano-9,16-dimethyl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6(23),7,9,11(21),12,14(22),18-decaene-15,17-dione;3-isocyano-12,16-dimethyl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione;12-isocyano-3,16-dimethyl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione;12-isocyano-16,20-dimethyl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione;11-isocyano-7,18,22-trimethyl-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-6,8,17,19-tetrone (CID 160571162) is 3-isocyano-9,16-dimethyl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6(23),7,9,11(21),12,14(22),18-decaene-15,17-dione;3-isocyano-12,16-dimethyl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione;12-isocyano-3,16-dimethyl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione;12-isocyano-16,20-dimethyl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione;11-isocyano-7,18,22-trimethyl-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-6,8,17,19-tetrone.

What is the SMILES notation for 3-isocyano-9,16-dimethyl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6(23),7,9,11(21),12,14(22),18-decaene-15,17-dione;3-isocyano-12,16-dimethyl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione;12-isocyano-3,16-dimethyl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione;12-isocyano-16,20-dimethyl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione;11-isocyano-7,18,22-trimethyl-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-6,8,17,19-tetrone?

The canonical SMILES for 3-isocyano-9,16-dimethyl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6(23),7,9,11(21),12,14(22),18-decaene-15,17-dione;3-isocyano-12,16-dimethyl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione;12-isocyano-3,16-dimethyl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione;12-isocyano-16,20-dimethyl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione;11-isocyano-7,18,22-trimethyl-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-6,8,17,19-tetrone is [C-]#[N+]c1cc2c3c(cc(C)c4c5cccc6cccc(c1c34)c65)C(=O)N(C)C2=O.[C-]#[N+]c1cc2c3c(ccc4c5c(C)cc6c7c(ccc(c1c34)c75)C(=O)N(C)C6=O)C(=O)N(C)C2=O.[C-]#[N+]c1cc2c3c(ccc4c5c(C)ccc6cccc(c1c34)c65)C(=O)N(C)C2=O.[C-]#[N+]c1ccc2ccc(C)c3c4ccc5c6c(ccc(c1c23)c64)C(=O)N(C)C5=O.[C-]#[N+]c1ccc2cccc3c4c(C)cc5c6c(ccc(c1c23)c64)C(=O)N(C)C5=O.

What is the InChIKey of 3-isocyano-9,16-dimethyl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6(23),7,9,11(21),12,14(22),18-decaene-15,17-dione;3-isocyano-12,16-dimethyl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione;12-isocyano-3,16-dimethyl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione;12-isocyano-16,20-dimethyl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione;11-isocyano-7,18,22-trimethyl-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-6,8,17,19-tetrone?

The InChIKey is RAOLCYZZTYUNDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H15N3O4.4C25H14N2O2/c1-11-9-16-20-14(25(32)30(3)27(16)34)8-6-13-22-18(29-2)10-17-21-15(26(33)31(4)28(17)35)7-5-12(24(21)22)19(11)23(13)20;1-12-10-16-21-17(25(29)27(3)24(16)28)11-18(26-2)22-15-9-5-7-13-6-4-8-14(20(13)15)19(12)23(21)22;1-12-4-5-13-6-11-18(26-2)23-15-8-10-17-22-16(24(28)27(3)25(17)29)9-7-14(21(15)22)19(12)20(13)23;1-12-11-17-21-16(24(28)27(3)25(17)29)9-8-15-22-18(26-2)10-7-13-5-4-6-14(20(13)22)19(12)23(15)21;1-12-7-8-13-5-4-6-14-20(13)19(12)15-9-10-16-21-17(25(29)27(3)24(16)28)11-18(26-2)22(14)23(15)21/h5-10H,1,3-4H3;4*4-11H,1,3H3.

What are the key properties of 3-isocyano-9,16-dimethyl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6(23),7,9,11(21),12,14(22),18-decaene-15,17-dione;3-isocyano-12,16-dimethyl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione;12-isocyano-3,16-dimethyl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione;12-isocyano-16,20-dimethyl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione;11-isocyano-7,18,22-trimethyl-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-6,8,17,19-tetrone?

3-isocyano-9,16-dimethyl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6(23),7,9,11(21),12,14(22),18-decaene-15,17-dione;3-isocyano-12,16-dimethyl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione;12-isocyano-3,16-dimethyl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione;12-isocyano-16,20-dimethyl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione;11-isocyano-7,18,22-trimethyl-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-6,8,17,19-tetrone has a molecular weight of 1955.04 g/mol, XLogP of 28.34, 0 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-isocyano-9,16-dimethyl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6(23),7,9,11(21),12,14(22),18-decaene-15,17-dione;3-isocyano-12,16-dimethyl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione;12-isocyano-3,16-dimethyl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione;12-isocyano-16,20-dimethyl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione;11-isocyano-7,18,22-trimethyl-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-6,8,17,19-tetrone is sourced from PubChem (CID 160571162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).