3',7'-bis(dimethylamino)-5',5'-dimethyl-1-oxo-N-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]spiro[2-benzofuran-3,10'-benzo[b][1]benzosiline]-5-carboxamide

C36H35N7O3Si — CID 169494522

About 3',7'-bis(dimethylamino)-5',5'-dimethyl-1-oxo-N-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]spiro[2-benzofuran-3,10'-benzo[b][1]benzosiline]-5-carboxamide

3',7'-bis(dimethylamino)-5',5'-dimethyl-1-oxo-N-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]spiro[2-benzofuran-3,10'-benzo[b][1]benzosiline]-5-carboxamide (PubChem CID 169494522) has the molecular formula C36H35N7O3Si and a molecular weight of 641.81 g/mol. Its IUPAC name is 3',7'-bis(dimethylamino)-5',5'-dimethyl-1-oxo-N-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]spiro[2-benzofuran-3,10'-benzo[b][1]benzosiline]-5-carboxamide.

Molecular Properties

• Compound Name: 3',7'-bis(dimethylamino)-5',5'-dimethyl-1-oxo-N-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]spiro[2-benzofuran-3,10'-benzo[b][1]benzosiline]-5-carboxamide
• PubChem CID: 169494522
• Molecular Formula: C36H35N7O3Si
• Molecular Weight: 641.81 g/mol
• Exact Mass: 641.26
• IUPAC Name: 3',7'-bis(dimethylamino)-5',5'-dimethyl-1-oxo-N-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]spiro[2-benzofuran-3,10'-benzo[b][1]benzosiline]-5-carboxamide
• SMILES: CN(C)c1ccc2c(c1)[Si](C)(C)c1cc(N(C)C)ccc1C21OC(=O)c2ccc(C(=O)NCc3ccc(-c4nncnn4)cc3)cc21
• InChI: InChI=1S/C36H35N7O3Si/c1-42(2)25-12-15-28-31(18-25)47(5,6)32-19-26(43(3)4)13-16-29(32)36(28)30-17-24(11-14-27(30)35(45)46-36)34(44)37-20-22-7-9-23(10-8-22)33-40-38-21-39-41-33/h7-19,21H,20H2,1-6H3,(H,37,44)
• InChIKey: RYISHELXGDAHFJ-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 113.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	641.81
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3',7'-bis(dimethylamino)-5',5'-dimethyl-1-oxo-N-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]spiro[2-benzofuran-3,10'-benzo[b][1]benzosiline]-5-carboxamide?

The IUPAC name of 3',7'-bis(dimethylamino)-5',5'-dimethyl-1-oxo-N-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]spiro[2-benzofuran-3,10'-benzo[b][1]benzosiline]-5-carboxamide (CID 169494522) is 3',7'-bis(dimethylamino)-5',5'-dimethyl-1-oxo-N-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]spiro[2-benzofuran-3,10'-benzo[b][1]benzosiline]-5-carboxamide.

What is the SMILES notation for 3',7'-bis(dimethylamino)-5',5'-dimethyl-1-oxo-N-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]spiro[2-benzofuran-3,10'-benzo[b][1]benzosiline]-5-carboxamide?

The canonical SMILES for 3',7'-bis(dimethylamino)-5',5'-dimethyl-1-oxo-N-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]spiro[2-benzofuran-3,10'-benzo[b][1]benzosiline]-5-carboxamide is CN(C)c1ccc2c(c1)[Si](C)(C)c1cc(N(C)C)ccc1C21OC(=O)c2ccc(C(=O)NCc3ccc(-c4nncnn4)cc3)cc21.

What is the InChIKey of 3',7'-bis(dimethylamino)-5',5'-dimethyl-1-oxo-N-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]spiro[2-benzofuran-3,10'-benzo[b][1]benzosiline]-5-carboxamide?

The InChIKey is RYISHELXGDAHFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35N7O3Si/c1-42(2)25-12-15-28-31(18-25)47(5,6)32-19-26(43(3)4)13-16-29(32)36(28)30-17-24(11-14-27(30)35(45)46-36)34(44)37-20-22-7-9-23(10-8-22)33-40-38-21-39-41-33/h7-19,21H,20H2,1-6H3,(H,37,44).

What are the key properties of 3',7'-bis(dimethylamino)-5',5'-dimethyl-1-oxo-N-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]spiro[2-benzofuran-3,10'-benzo[b][1]benzosiline]-5-carboxamide?

3',7'-bis(dimethylamino)-5',5'-dimethyl-1-oxo-N-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]spiro[2-benzofuran-3,10'-benzo[b][1]benzosiline]-5-carboxamide has a molecular weight of 641.81 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3',7'-bis(dimethylamino)-5',5'-dimethyl-1-oxo-N-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]spiro[2-benzofuran-3,10'-benzo[b][1]benzosiline]-5-carboxamide is sourced from PubChem (CID 169494522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).