8,9-diisocyano-3-methyl-7,10-bis[2-tri(propan-2-yl)silylethynyl]tetracene-2-carbonitrile

C44H51N3Si2 — CID 158905195

About 8,9-diisocyano-3-methyl-7,10-bis[2-tri(propan-2-yl)silylethynyl]tetracene-2-carbonitrile

8,9-diisocyano-3-methyl-7,10-bis[2-tri(propan-2-yl)silylethynyl]tetracene-2-carbonitrile (PubChem CID 158905195) has the molecular formula C44H51N3Si2 and a molecular weight of 678.09 g/mol. Its IUPAC name is 8,9-diisocyano-3-methyl-7,10-bis[2-tri(propan-2-yl)silylethynyl]tetracene-2-carbonitrile.

Molecular Properties

• Compound Name: 8,9-diisocyano-3-methyl-7,10-bis[2-tri(propan-2-yl)silylethynyl]tetracene-2-carbonitrile
• PubChem CID: 158905195
• Molecular Formula: C44H51N3Si2
• Molecular Weight: 678.09 g/mol
• Exact Mass: 677.36
• IUPAC Name: 8,9-diisocyano-3-methyl-7,10-bis[2-tri(propan-2-yl)silylethynyl]tetracene-2-carbonitrile
• SMILES: [C-]#[N+]c1c([N+]#[C-])c(C#C[Si](C(C)C)(C(C)C)C(C)C)c2cc3cc4cc(C#N)c(C)cc4cc3cc2c1C#C[Si](C(C)C)(C(C)C)C(C)C
• InChI: InChI=1S/C44H51N3Si2/c1-27(2)48(28(3)4,29(5)6)18-16-39-41-24-36-21-34-20-33(13)38(26-45)23-35(34)22-37(36)25-42(41)40(44(47-15)43(39)46-14)17-19-49(30(7)8,31(9)10)32(11)12/h20-25,27-32H,1-13H3
• InChIKey: JFYNJRPEKMDSKN-UHFFFAOYSA-N
• XLogP: 13.57
• TPSA: 32.51 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.09
LogP ≤ 5	13.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8,9-diisocyano-3-methyl-7,10-bis[2-tri(propan-2-yl)silylethynyl]tetracene-2-carbonitrile?

The IUPAC name of 8,9-diisocyano-3-methyl-7,10-bis[2-tri(propan-2-yl)silylethynyl]tetracene-2-carbonitrile (CID 158905195) is 8,9-diisocyano-3-methyl-7,10-bis[2-tri(propan-2-yl)silylethynyl]tetracene-2-carbonitrile.

What is the SMILES notation for 8,9-diisocyano-3-methyl-7,10-bis[2-tri(propan-2-yl)silylethynyl]tetracene-2-carbonitrile?

The canonical SMILES for 8,9-diisocyano-3-methyl-7,10-bis[2-tri(propan-2-yl)silylethynyl]tetracene-2-carbonitrile is [C-]#[N+]c1c([N+]#[C-])c(C#C[Si](C(C)C)(C(C)C)C(C)C)c2cc3cc4cc(C#N)c(C)cc4cc3cc2c1C#C[Si](C(C)C)(C(C)C)C(C)C.

What is the InChIKey of 8,9-diisocyano-3-methyl-7,10-bis[2-tri(propan-2-yl)silylethynyl]tetracene-2-carbonitrile?

The InChIKey is JFYNJRPEKMDSKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H51N3Si2/c1-27(2)48(28(3)4,29(5)6)18-16-39-41-24-36-21-34-20-33(13)38(26-45)23-35(34)22-37(36)25-42(41)40(44(47-15)43(39)46-14)17-19-49(30(7)8,31(9)10)32(11)12/h20-25,27-32H,1-13H3.

What are the key properties of 8,9-diisocyano-3-methyl-7,10-bis[2-tri(propan-2-yl)silylethynyl]tetracene-2-carbonitrile?

8,9-diisocyano-3-methyl-7,10-bis[2-tri(propan-2-yl)silylethynyl]tetracene-2-carbonitrile has a molecular weight of 678.09 g/mol, XLogP of 13.57, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 8,9-diisocyano-3-methyl-7,10-bis[2-tri(propan-2-yl)silylethynyl]tetracene-2-carbonitrile is sourced from PubChem (CID 158905195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).