bis((2R,7R)-14-bromo-4-isocyano-2,6,6-trimethyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaen-5-one);(2R,7R)-4-isocyano-2,6,6-trimethyl-14-phenyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaen-5-one;tris(tritiomethane)

C63H68Br2N12O3 — CID 158014184

About bis((2R,7R)-14-bromo-4-isocyano-2,6,6-trimethyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaen-5-one);(2R,7R)-4-isocyano-2,6,6-trimethyl-14-phenyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaen-5-one;tris(tritiomethane)

bis((2R,7R)-14-bromo-4-isocyano-2,6,6-trimethyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaen-5-one);(2R,7R)-4-isocyano-2,6,6-trimethyl-14-phenyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaen-5-one;tris(tritiomethane) (PubChem CID 158014184) has the molecular formula C63H68Br2N12O3 and a molecular weight of 1207.15 g/mol. Its IUPAC name is bis((2R,7R)-14-bromo-4-isocyano-2,6,6-trimethyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaen-5-one);(2R,7R)-4-isocyano-2,6,6-trimethyl-14-phenyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaen-5-one;tris(tritiomethane).

Molecular Properties

• Compound Name: bis((2R,7R)-14-bromo-4-isocyano-2,6,6-trimethyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaen-5-one);(2R,7R)-4-isocyano-2,6,6-trimethyl-14-phenyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaen-5-one;tris(tritiomethane)
• PubChem CID: 158014184
• Molecular Formula: C63H68Br2N12O3
• Molecular Weight: 1207.15 g/mol
• Exact Mass: 1204.42
• IUPAC Name: bis((2R,7R)-14-bromo-4-isocyano-2,6,6-trimethyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaen-5-one);(2R,7R)-4-isocyano-2,6,6-trimethyl-14-phenyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaen-5-one;tris(tritiomethane)
• SMILES: [3H]C.[3H]C.[3H]C.[C-]#[N+]C1=C[C@]2(C)c3c(cnc4c(-c5ccccc5)cnn34)CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3c(cnc4c(Br)cnn34)CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3c(cnc4c(Br)cnn34)CC[C@H]2C(C)(C)C1=O
• InChI: InChI=1S/C24H22N4O.2C18H17BrN4O.3CH4/c1-23(2)19-11-10-16-13-26-22-17(15-8-6-5-7-9-15)14-27-28(22)20(16)24(19,3)12-18(25-4)21(23)29;2*1-17(2)13-6-5-10-8-21-16-11(19)9-22-23(16)14(10)18(13,3)7-12(20-4)15(17)24;;;/h5-9,12-14,19H,10-11H2,1-3H3;2*7-9,13H,5-6H2,1-3H3;3*1H4/t19-,24-;2*13-,18-;;;/m000.../s1/i;;;3*1T
• InChIKey: FFGIIYOWKDKFII-RBOWZLRKSA-N
• XLogP: 13.98
• TPSA: 154.86 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 1
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1207.15
LogP ≤ 5	13.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis((2R,7R)-14-bromo-4-isocyano-2,6,6-trimethyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaen-5-one);(2R,7R)-4-isocyano-2,6,6-trimethyl-14-phenyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaen-5-one;tris(tritiomethane)?

The IUPAC name of bis((2R,7R)-14-bromo-4-isocyano-2,6,6-trimethyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaen-5-one);(2R,7R)-4-isocyano-2,6,6-trimethyl-14-phenyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaen-5-one;tris(tritiomethane) (CID 158014184) is bis((2R,7R)-14-bromo-4-isocyano-2,6,6-trimethyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaen-5-one);(2R,7R)-4-isocyano-2,6,6-trimethyl-14-phenyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaen-5-one;tris(tritiomethane).

What is the SMILES notation for bis((2R,7R)-14-bromo-4-isocyano-2,6,6-trimethyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaen-5-one);(2R,7R)-4-isocyano-2,6,6-trimethyl-14-phenyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaen-5-one;tris(tritiomethane)?

The canonical SMILES for bis((2R,7R)-14-bromo-4-isocyano-2,6,6-trimethyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaen-5-one);(2R,7R)-4-isocyano-2,6,6-trimethyl-14-phenyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaen-5-one;tris(tritiomethane) is [3H]C.[3H]C.[3H]C.[C-]#[N+]C1=C[C@]2(C)c3c(cnc4c(-c5ccccc5)cnn34)CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3c(cnc4c(Br)cnn34)CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3c(cnc4c(Br)cnn34)CC[C@H]2C(C)(C)C1=O.

What is the InChIKey of bis((2R,7R)-14-bromo-4-isocyano-2,6,6-trimethyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaen-5-one);(2R,7R)-4-isocyano-2,6,6-trimethyl-14-phenyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaen-5-one;tris(tritiomethane)?

The InChIKey is FFGIIYOWKDKFII-RBOWZLRKSA-N. The full InChI is InChI=1S/C24H22N4O.2C18H17BrN4O.3CH4/c1-23(2)19-11-10-16-13-26-22-17(15-8-6-5-7-9-15)14-27-28(22)20(16)24(19,3)12-18(25-4)21(23)29;2*1-17(2)13-6-5-10-8-21-16-11(19)9-22-23(16)14(10)18(13,3)7-12(20-4)15(17)24;;;/h5-9,12-14,19H,10-11H2,1-3H3;2*7-9,13H,5-6H2,1-3H3;3*1H4/t19-,24-;2*13-,18-;;;/m000.../s1/i;;;3*1T.

What are the key properties of bis((2R,7R)-14-bromo-4-isocyano-2,6,6-trimethyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaen-5-one);(2R,7R)-4-isocyano-2,6,6-trimethyl-14-phenyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaen-5-one;tris(tritiomethane)?

bis((2R,7R)-14-bromo-4-isocyano-2,6,6-trimethyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaen-5-one);(2R,7R)-4-isocyano-2,6,6-trimethyl-14-phenyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaen-5-one;tris(tritiomethane) has a molecular weight of 1207.15 g/mol, XLogP of 13.98, 1 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for bis((2R,7R)-14-bromo-4-isocyano-2,6,6-trimethyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaen-5-one);(2R,7R)-4-isocyano-2,6,6-trimethyl-14-phenyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaen-5-one;tris(tritiomethane) is sourced from PubChem (CID 158014184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).