6,13-bis(2-trimethylsilylethynyl)-2,3,9,10-tetrakis[2-tri(propan-2-yl)silylethynyl]pentacene-6,13-diol

C76H112O2Si6 — CID 11506374

About 6,13-bis(2-trimethylsilylethynyl)-2,3,9,10-tetrakis[2-tri(propan-2-yl)silylethynyl]pentacene-6,13-diol

6,13-bis(2-trimethylsilylethynyl)-2,3,9,10-tetrakis[2-tri(propan-2-yl)silylethynyl]pentacene-6,13-diol (PubChem CID 11506374) has the molecular formula C76H112O2Si6 and a molecular weight of 1226.25 g/mol. Its IUPAC name is 6,13-bis(2-trimethylsilylethynyl)-2,3,9,10-tetrakis[2-tri(propan-2-yl)silylethynyl]pentacene-6,13-diol.

Molecular Properties

• Compound Name: 6,13-bis(2-trimethylsilylethynyl)-2,3,9,10-tetrakis[2-tri(propan-2-yl)silylethynyl]pentacene-6,13-diol
• PubChem CID: 11506374
• Molecular Formula: C76H112O2Si6
• Molecular Weight: 1226.25 g/mol
• Exact Mass: 1224.73
• IUPAC Name: 6,13-bis(2-trimethylsilylethynyl)-2,3,9,10-tetrakis[2-tri(propan-2-yl)silylethynyl]pentacene-6,13-diol
• SMILES: CC(C)[Si](C#Cc1cc2cc3c(cc2cc1C#C[Si](C(C)C)(C(C)C)C(C)C)C(O)(C#C[Si](C)(C)C)c1cc2cc(C#C[Si](C(C)C)(C(C)C)C(C)C)c(C#C[Si](C(C)C)(C(C)C)C(C)C)cc2cc1C3(O)C#C[Si](C)(C)C)(C(C)C)C(C)C
• InChI: InChI=1S/C76H112O2Si6/c1-51(2)81(52(3)4,53(5)6)37-31-63-43-67-47-71-72(48-68(67)44-64(63)32-38-82(54(7)8,55(9)10)56(11)12)76(78,36-42-80(28,29)30)74-50-70-46-66(34-40-84(60(19)20,61(21)22)62(23)24)65(33-39-83(57(13)14,58(15)16)59(17)18)45-69(70)49-73(74)75(71,77)35-41-79(25,26)27/h43-62,77-78H,1-30H3
• InChIKey: XNWQUBADSBZCRU-UHFFFAOYSA-N
• XLogP: 20.82
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1226.25
LogP ≤ 5	20.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6,13-bis(2-trimethylsilylethynyl)-2,3,9,10-tetrakis[2-tri(propan-2-yl)silylethynyl]pentacene-6,13-diol?

The IUPAC name of 6,13-bis(2-trimethylsilylethynyl)-2,3,9,10-tetrakis[2-tri(propan-2-yl)silylethynyl]pentacene-6,13-diol (CID 11506374) is 6,13-bis(2-trimethylsilylethynyl)-2,3,9,10-tetrakis[2-tri(propan-2-yl)silylethynyl]pentacene-6,13-diol.

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

The canonical SMILES for 6,13-bis(2-trimethylsilylethynyl)-2,3,9,10-tetrakis[2-tri(propan-2-yl)silylethynyl]pentacene-6,13-diol is CC(C)[Si](C#Cc1cc2cc3c(cc2cc1C#C[Si](C(C)C)(C(C)C)C(C)C)C(O)(C#C[Si](C)(C)C)c1cc2cc(C#C[Si](C(C)C)(C(C)C)C(C)C)c(C#C[Si](C(C)C)(C(C)C)C(C)C)cc2cc1C3(O)C#C[Si](C)(C)C)(C(C)C)C(C)C.

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

The InChIKey is XNWQUBADSBZCRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H112O2Si6/c1-51(2)81(52(3)4,53(5)6)37-31-63-43-67-47-71-72(48-68(67)44-64(63)32-38-82(54(7)8,55(9)10)56(11)12)76(78,36-42-80(28,29)30)74-50-70-46-66(34-40-84(60(19)20,61(21)22)62(23)24)65(33-39-83(57(13)14,58(15)16)59(17)18)45-69(70)49-73(74)75(71,77)35-41-79(25,26)27/h43-62,77-78H,1-30H3.

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

6,13-bis(2-trimethylsilylethynyl)-2,3,9,10-tetrakis[2-tri(propan-2-yl)silylethynyl]pentacene-6,13-diol has a molecular weight of 1226.25 g/mol, XLogP of 20.82, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6,13-bis(2-trimethylsilylethynyl)-2,3,9,10-tetrakis[2-tri(propan-2-yl)silylethynyl]pentacene-6,13-diol is sourced from PubChem (CID 11506374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).