3-[9-(3-hydroxyprop-1-ynyl)-6,13-bis[2-tri(propan-2-yl)silylethynyl]pentacen-2-yl]prop-2-yn-1-ol

C50H58O2Si2 — CID 23583296

About 3-[9-(3-hydroxyprop-1-ynyl)-6,13-bis[2-tri(propan-2-yl)silylethynyl]pentacen-2-yl]prop-2-yn-1-ol

3-[9-(3-hydroxyprop-1-ynyl)-6,13-bis[2-tri(propan-2-yl)silylethynyl]pentacen-2-yl]prop-2-yn-1-ol (PubChem CID 23583296) has the molecular formula C50H58O2Si2 and a molecular weight of 747.18 g/mol. Its IUPAC name is 3-[9-(3-hydroxyprop-1-ynyl)-6,13-bis[2-tri(propan-2-yl)silylethynyl]pentacen-2-yl]prop-2-yn-1-ol.

Molecular Properties

• Compound Name: 3-[9-(3-hydroxyprop-1-ynyl)-6,13-bis[2-tri(propan-2-yl)silylethynyl]pentacen-2-yl]prop-2-yn-1-ol
• PubChem CID: 23583296
• Molecular Formula: C50H58O2Si2
• Molecular Weight: 747.18 g/mol
• Exact Mass: 746.40
• IUPAC Name: 3-[9-(3-hydroxyprop-1-ynyl)-6,13-bis[2-tri(propan-2-yl)silylethynyl]pentacen-2-yl]prop-2-yn-1-ol
• SMILES: CC(C)[Si](C#Cc1c2cc3ccc(C#CCO)cc3cc2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c2cc3ccc(C#CCO)cc3cc12)(C(C)C)C(C)C
• InChI: InChI=1S/C50H58O2Si2/c1-33(2)53(34(3)4,35(5)6)25-21-45-47-29-41-19-17-40(16-14-24-52)28-44(41)32-50(47)46(22-26-54(36(7)8,37(9)10)38(11)12)48-30-42-20-18-39(15-13-23-51)27-43(42)31-49(45)48/h17-20,27-38,51-52H,23-24H2,1-12H3
• InChIKey: ZUTNHVCMNFITCN-UHFFFAOYSA-N
• XLogP: 12.13
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.18
LogP ≤ 5	12.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'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-[9-(3-hydroxyprop-1-ynyl)-6,13-bis[2-tri(propan-2-yl)silylethynyl]pentacen-2-yl]prop-2-yn-1-ol?

The IUPAC name of 3-[9-(3-hydroxyprop-1-ynyl)-6,13-bis[2-tri(propan-2-yl)silylethynyl]pentacen-2-yl]prop-2-yn-1-ol (CID 23583296) is 3-[9-(3-hydroxyprop-1-ynyl)-6,13-bis[2-tri(propan-2-yl)silylethynyl]pentacen-2-yl]prop-2-yn-1-ol.

What is the SMILES notation for 3-[9-(3-hydroxyprop-1-ynyl)-6,13-bis[2-tri(propan-2-yl)silylethynyl]pentacen-2-yl]prop-2-yn-1-ol?

The canonical SMILES for 3-[9-(3-hydroxyprop-1-ynyl)-6,13-bis[2-tri(propan-2-yl)silylethynyl]pentacen-2-yl]prop-2-yn-1-ol is CC(C)[Si](C#Cc1c2cc3ccc(C#CCO)cc3cc2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c2cc3ccc(C#CCO)cc3cc12)(C(C)C)C(C)C.

What is the InChIKey of 3-[9-(3-hydroxyprop-1-ynyl)-6,13-bis[2-tri(propan-2-yl)silylethynyl]pentacen-2-yl]prop-2-yn-1-ol?

The InChIKey is ZUTNHVCMNFITCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H58O2Si2/c1-33(2)53(34(3)4,35(5)6)25-21-45-47-29-41-19-17-40(16-14-24-52)28-44(41)32-50(47)46(22-26-54(36(7)8,37(9)10)38(11)12)48-30-42-20-18-39(15-13-23-51)27-43(42)31-49(45)48/h17-20,27-38,51-52H,23-24H2,1-12H3.

What are the key properties of 3-[9-(3-hydroxyprop-1-ynyl)-6,13-bis[2-tri(propan-2-yl)silylethynyl]pentacen-2-yl]prop-2-yn-1-ol?

3-[9-(3-hydroxyprop-1-ynyl)-6,13-bis[2-tri(propan-2-yl)silylethynyl]pentacen-2-yl]prop-2-yn-1-ol has a molecular weight of 747.18 g/mol, XLogP of 12.13, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[9-(3-hydroxyprop-1-ynyl)-6,13-bis[2-tri(propan-2-yl)silylethynyl]pentacen-2-yl]prop-2-yn-1-ol is sourced from PubChem (CID 23583296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).