3,10-dibromo-9-methoxy-6,13-bis[2-tri(propan-2-yl)silylethynyl]pentacene-2-carbaldehyde

C46H54Br2O2Si2 — CID 140746088

About 3,10-dibromo-9-methoxy-6,13-bis[2-tri(propan-2-yl)silylethynyl]pentacene-2-carbaldehyde

3,10-dibromo-9-methoxy-6,13-bis[2-tri(propan-2-yl)silylethynyl]pentacene-2-carbaldehyde (PubChem CID 140746088) has the molecular formula C46H54Br2O2Si2 and a molecular weight of 854.92 g/mol. Its IUPAC name is 3,10-dibromo-9-methoxy-6,13-bis[2-tri(propan-2-yl)silylethynyl]pentacene-2-carbaldehyde.

Molecular Properties

• Compound Name: 3,10-dibromo-9-methoxy-6,13-bis[2-tri(propan-2-yl)silylethynyl]pentacene-2-carbaldehyde
• PubChem CID: 140746088
• Molecular Formula: C46H54Br2O2Si2
• Molecular Weight: 854.92 g/mol
• Exact Mass: 852.20
• IUPAC Name: 3,10-dibromo-9-methoxy-6,13-bis[2-tri(propan-2-yl)silylethynyl]pentacene-2-carbaldehyde
• SMILES: COc1cc2cc3c(C#C[Si](C(C)C)(C(C)C)C(C)C)c4cc5cc(Br)c(C=O)cc5cc4c(C#C[Si](C(C)C)(C(C)C)C(C)C)c3cc2cc1Br
• InChI: InChI=1S/C46H54Br2O2Si2/c1-27(2)51(28(3)4,29(5)6)16-14-38-40-19-33-18-37(26-49)44(47)23-34(33)20-41(40)39(15-17-52(30(7)8,31(9)10)32(11)12)43-22-36-25-46(50-13)45(48)24-35(36)21-42(38)43/h18-32H,1-13H3
• InChIKey: SGTWJVPLIPFZDB-UHFFFAOYSA-N
• XLogP: 14.78
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	854.92
LogP ≤ 5	14.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', '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 3,10-dibromo-9-methoxy-6,13-bis[2-tri(propan-2-yl)silylethynyl]pentacene-2-carbaldehyde?

The IUPAC name of 3,10-dibromo-9-methoxy-6,13-bis[2-tri(propan-2-yl)silylethynyl]pentacene-2-carbaldehyde (CID 140746088) is 3,10-dibromo-9-methoxy-6,13-bis[2-tri(propan-2-yl)silylethynyl]pentacene-2-carbaldehyde.

What is the SMILES notation for 3,10-dibromo-9-methoxy-6,13-bis[2-tri(propan-2-yl)silylethynyl]pentacene-2-carbaldehyde?

The canonical SMILES for 3,10-dibromo-9-methoxy-6,13-bis[2-tri(propan-2-yl)silylethynyl]pentacene-2-carbaldehyde is COc1cc2cc3c(C#C[Si](C(C)C)(C(C)C)C(C)C)c4cc5cc(Br)c(C=O)cc5cc4c(C#C[Si](C(C)C)(C(C)C)C(C)C)c3cc2cc1Br.

What is the InChIKey of 3,10-dibromo-9-methoxy-6,13-bis[2-tri(propan-2-yl)silylethynyl]pentacene-2-carbaldehyde?

The InChIKey is SGTWJVPLIPFZDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H54Br2O2Si2/c1-27(2)51(28(3)4,29(5)6)16-14-38-40-19-33-18-37(26-49)44(47)23-34(33)20-41(40)39(15-17-52(30(7)8,31(9)10)32(11)12)43-22-36-25-46(50-13)45(48)24-35(36)21-42(38)43/h18-32H,1-13H3.

What are the key properties of 3,10-dibromo-9-methoxy-6,13-bis[2-tri(propan-2-yl)silylethynyl]pentacene-2-carbaldehyde?

3,10-dibromo-9-methoxy-6,13-bis[2-tri(propan-2-yl)silylethynyl]pentacene-2-carbaldehyde has a molecular weight of 854.92 g/mol, XLogP of 14.78, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3,10-dibromo-9-methoxy-6,13-bis[2-tri(propan-2-yl)silylethynyl]pentacene-2-carbaldehyde is sourced from PubChem (CID 140746088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).