trimethoxy-[2-[13-(2-trimethoxysilylethynyl)pentacen-6-yl]ethynyl]silane;tri(propan-2-yl)-[2-[13-[2-tri(propan-2-yl)silylethynyl]pentacen-6-yl]ethynyl]silane

C76H84O6Si4 — CID 87137313

IUPACtrimethoxy-[2-[13-(2-trimethoxysilylethynyl)pentacen-6-yl]ethynyl]silane;tri(propan-2-yl)-[2-[13-[2-tri(propan-2-yl)silylethynyl]pentacen-6-yl]ethynyl]silane
SMILESCC(C)[Si](C#Cc1c2cc3ccccc3cc2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c2cc3ccccc3cc12)(C(C)C)C(C)C.CO[Si](C#Cc1c2cc3ccccc3cc2c(C#C[Si](OC)(OC)OC)c2cc3ccccc3cc12)(OC)OC
InChIInChI=1S/C44H54Si2.C32H30O6Si2/c1-29(2)45(30(3)4,31(5)6)23-21-39-41-25-35-17-13-15-19-37(35)27-43(41)40(22-24-46(32(7)8,33(9)10)34(11)12)44-28-38-20-16-14-18-36(38)26-42(39)44;1-33-39(34-2,35-3)17-15-27-29-19-23-11-7-9-13-25(23)21-31(29)28(16-18-40(36-4,37-5)38-6)32-22-26-14-10-8-12-24(26)20-30(27)32/h13-20,25-34H,1-12H3;7-14,19-22H,1-6H3
InChIKeyUROWRMXTHGYZFX-UHFFFAOYSA-N
MW1205.85 g/mol
LogP19.28
Rot. Bonds12

About trimethoxy-[2-[13-(2-trimethoxysilylethynyl)pentacen-6-yl]ethynyl]silane;tri(propan-2-yl)-[2-[13-[2-tri(propan-2-yl)silylethynyl]pentacen-6-yl]ethynyl]silane

trimethoxy-[2-[13-(2-trimethoxysilylethynyl)pentacen-6-yl]ethynyl]silane;tri(propan-2-yl)-[2-[13-[2-tri(propan-2-yl)silylethynyl]pentacen-6-yl]ethynyl]silane (PubChem CID 87137313) has the molecular formula C76H84O6Si4 and a molecular weight of 1205.85 g/mol. Its IUPAC name is trimethoxy-[2-[13-(2-trimethoxysilylethynyl)pentacen-6-yl]ethynyl]silane;tri(propan-2-yl)-[2-[13-[2-tri(propan-2-yl)silylethynyl]pentacen-6-yl]ethynyl]silane.

Molecular Properties

Compound Nametrimethoxy-[2-[13-(2-trimethoxysilylethynyl)pentacen-6-yl]ethynyl]silane;tri(propan-2-yl)-[2-[13-[2-tri(propan-2-yl)silylethynyl]pentacen-6-yl]ethynyl]silane
PubChem CID87137313
Molecular FormulaC76H84O6Si4
Molecular Weight1205.85 g/mol
Exact Mass1204.53
IUPAC Nametrimethoxy-[2-[13-(2-trimethoxysilylethynyl)pentacen-6-yl]ethynyl]silane;tri(propan-2-yl)-[2-[13-[2-tri(propan-2-yl)silylethynyl]pentacen-6-yl]ethynyl]silane
SMILESCC(C)[Si](C#Cc1c2cc3ccccc3cc2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c2cc3ccccc3cc12)(C(C)C)C(C)C.CO[Si](C#Cc1c2cc3ccccc3cc2c(C#C[Si](OC)(OC)OC)c2cc3ccccc3cc12)(OC)OC
InChIInChI=1S/C44H54Si2.C32H30O6Si2/c1-29(2)45(30(3)4,31(5)6)23-21-39-41-25-35-17-13-15-19-37(35)27-43(41)40(22-24-46(32(7)8,33(9)10)34(11)12)44-28-38-20-16-14-18-36(38)26-42(39)44;1-33-39(34-2,35-3)17-15-27-29-19-23-11-7-9-13-25(23)21-31(29)28(16-18-40(36-4,37-5)38-6)32-22-26-14-10-8-12-24(26)20-30(27)32/h13-20,25-34H,1-12H3;7-14,19-22H,1-6H3
InChIKeyUROWRMXTHGYZFX-UHFFFAOYSA-N
XLogP19.28
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001205.85
LogP ≤ 519.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of trimethoxy-[2-[13-(2-trimethoxysilylethynyl)pentacen-6-yl]ethynyl]silane;tri(propan-2-yl)-[2-[13-[2-tri(propan-2-yl)silylethynyl]pentacen-6-yl]ethynyl]silane?
The IUPAC name of trimethoxy-[2-[13-(2-trimethoxysilylethynyl)pentacen-6-yl]ethynyl]silane;tri(propan-2-yl)-[2-[13-[2-tri(propan-2-yl)silylethynyl]pentacen-6-yl]ethynyl]silane (CID 87137313) is trimethoxy-[2-[13-(2-trimethoxysilylethynyl)pentacen-6-yl]ethynyl]silane;tri(propan-2-yl)-[2-[13-[2-tri(propan-2-yl)silylethynyl]pentacen-6-yl]ethynyl]silane.
What is the SMILES notation for trimethoxy-[2-[13-(2-trimethoxysilylethynyl)pentacen-6-yl]ethynyl]silane;tri(propan-2-yl)-[2-[13-[2-tri(propan-2-yl)silylethynyl]pentacen-6-yl]ethynyl]silane?
The canonical SMILES for trimethoxy-[2-[13-(2-trimethoxysilylethynyl)pentacen-6-yl]ethynyl]silane;tri(propan-2-yl)-[2-[13-[2-tri(propan-2-yl)silylethynyl]pentacen-6-yl]ethynyl]silane is CC(C)[Si](C#Cc1c2cc3ccccc3cc2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c2cc3ccccc3cc12)(C(C)C)C(C)C.CO[Si](C#Cc1c2cc3ccccc3cc2c(C#C[Si](OC)(OC)OC)c2cc3ccccc3cc12)(OC)OC.
What is the InChIKey of trimethoxy-[2-[13-(2-trimethoxysilylethynyl)pentacen-6-yl]ethynyl]silane;tri(propan-2-yl)-[2-[13-[2-tri(propan-2-yl)silylethynyl]pentacen-6-yl]ethynyl]silane?
The InChIKey is UROWRMXTHGYZFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H54Si2.C32H30O6Si2/c1-29(2)45(30(3)4,31(5)6)23-21-39-41-25-35-17-13-15-19-37(35)27-43(41)40(22-24-46(32(7)8,33(9)10)34(11)12)44-28-38-20-16-14-18-36(38)26-42(39)44;1-33-39(34-2,35-3)17-15-27-29-19-23-11-7-9-13-25(23)21-31(29)28(16-18-40(36-4,37-5)38-6)32-22-26-14-10-8-12-24(26)20-30(27)32/h13-20,25-34H,1-12H3;7-14,19-22H,1-6H3.
What are the key properties of trimethoxy-[2-[13-(2-trimethoxysilylethynyl)pentacen-6-yl]ethynyl]silane;tri(propan-2-yl)-[2-[13-[2-tri(propan-2-yl)silylethynyl]pentacen-6-yl]ethynyl]silane?
trimethoxy-[2-[13-(2-trimethoxysilylethynyl)pentacen-6-yl]ethynyl]silane;tri(propan-2-yl)-[2-[13-[2-tri(propan-2-yl)silylethynyl]pentacen-6-yl]ethynyl]silane has a molecular weight of 1205.85 g/mol, XLogP of 19.28, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trimethoxy-[2-[13-(2-trimethoxysilylethynyl)pentacen-6-yl]ethynyl]silane;tri(propan-2-yl)-[2-[13-[2-tri(propan-2-yl)silylethynyl]pentacen-6-yl]ethynyl]silane is sourced from PubChem (CID 87137313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).