2-[7-[13-[9,10-dimethoxy-7-(2-trimethylsilylethynyl)phenanthren-2-yl]pentacen-6-yl]-9,10-dimethoxyphenanthren-2-yl]ethynyl-trimethylsilane

C64H54O4Si2 — CID 162405850

IUPAC2-[7-[13-[9,10-dimethoxy-7-(2-trimethylsilylethynyl)phenanthren-2-yl]pentacen-6-yl]-9,10-dimethoxyphenanthren-2-yl]ethynyl-trimethylsilane
SMILESCOc1c(OC)c2cc(-c3c4cc5ccccc5cc4c(-c4ccc5c(c4)c(OC)c(OC)c4cc(C#C[Si](C)(C)C)ccc45)c4cc5ccccc5cc34)ccc2c2ccc(C#C[Si](C)(C)C)cc12
InChIInChI=1S/C64H54O4Si2/c1-65-61-55-31-39(27-29-69(5,6)7)19-23-47(55)49-25-21-45(37-57(49)63(61)67-3)59-51-33-41-15-11-13-17-43(41)35-53(51)60(54-36-44-18-14-12-16-42(44)34-52(54)59)46-22-26-50-48-24-20-40(28-30-70(8,9)10)32-56(48)62(66-2)64(68-4)58(50)38-46/h11-26,31-38H,1-10H3
InChIKeyMXLLGSUELAUSDV-UHFFFAOYSA-N
MW943.30 g/mol
LogP16.74
Rot. Bonds6

About 2-[7-[13-[9,10-dimethoxy-7-(2-trimethylsilylethynyl)phenanthren-2-yl]pentacen-6-yl]-9,10-dimethoxyphenanthren-2-yl]ethynyl-trimethylsilane

2-[7-[13-[9,10-dimethoxy-7-(2-trimethylsilylethynyl)phenanthren-2-yl]pentacen-6-yl]-9,10-dimethoxyphenanthren-2-yl]ethynyl-trimethylsilane (PubChem CID 162405850) has the molecular formula C64H54O4Si2 and a molecular weight of 943.30 g/mol. Its IUPAC name is 2-[7-[13-[9,10-dimethoxy-7-(2-trimethylsilylethynyl)phenanthren-2-yl]pentacen-6-yl]-9,10-dimethoxyphenanthren-2-yl]ethynyl-trimethylsilane.

Molecular Properties

Compound Name2-[7-[13-[9,10-dimethoxy-7-(2-trimethylsilylethynyl)phenanthren-2-yl]pentacen-6-yl]-9,10-dimethoxyphenanthren-2-yl]ethynyl-trimethylsilane
PubChem CID162405850
Molecular FormulaC64H54O4Si2
Molecular Weight943.30 g/mol
Exact Mass942.36
IUPAC Name2-[7-[13-[9,10-dimethoxy-7-(2-trimethylsilylethynyl)phenanthren-2-yl]pentacen-6-yl]-9,10-dimethoxyphenanthren-2-yl]ethynyl-trimethylsilane
SMILESCOc1c(OC)c2cc(-c3c4cc5ccccc5cc4c(-c4ccc5c(c4)c(OC)c(OC)c4cc(C#C[Si](C)(C)C)ccc45)c4cc5ccccc5cc34)ccc2c2ccc(C#C[Si](C)(C)C)cc12
InChIInChI=1S/C64H54O4Si2/c1-65-61-55-31-39(27-29-69(5,6)7)19-23-47(55)49-25-21-45(37-57(49)63(61)67-3)59-51-33-41-15-11-13-17-43(41)35-53(51)60(54-36-44-18-14-12-16-42(44)34-52(54)59)46-22-26-50-48-24-20-40(28-30-70(8,9)10)32-56(48)62(66-2)64(68-4)58(50)38-46/h11-26,31-38H,1-10H3
InChIKeyMXLLGSUELAUSDV-UHFFFAOYSA-N
XLogP16.74
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500943.30
LogP ≤ 516.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[7-[13-[9,10-dimethoxy-7-(2-trimethylsilylethynyl)phenanthren-2-yl]pentacen-6-yl]-9,10-dimethoxyphenanthren-2-yl]ethynyl-trimethylsilane with MolForge

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Related Compounds

trimethyl(2-phenanthren-2-ylethynyl)silane
CID 131953552
2-(3,4-dimethoxyphenyl)ethynyl-trimethylsilane
CID 11160666
1-[2-hydroxy-6-(2-trimethylsilylethynyl)naphthalen-1-yl]-6-(2-trimethylsilylethynyl)naphthalen-2-ol
CID 10939742
2,7,9,10-tetranaphthalen-2-ylphenanthrene
CID 21136771
2-(2,10-dinaphthalen-2-ylanthracen-9-yl)triphenylene
CID 58322673
trimethyl(2-quinolin-7-ylethynyl)silane
CID 18931459
trimethyl(2-pentacen-1-ylethynyl)silane
CID 141150264
1-[2-methoxy-5-(2-trimethylsilylethynyl)phenyl]ethanone
CID 70149856
6,13-bis(4-phenylphenyl)pentacene;ruthenium
CID 161148956
2,6,9,10-tetrakis(4-methoxyphenyl)anthracene
CID 139177810
trimethyl-[2-[3-(2-trimethylsilylethynyl)pentacen-2-yl]ethynyl]silane
CID 90751559
2-[13-[2-(4-methoxyphenyl)ethynyl]pentacen-6-yl]ethynyl-tri(propan-2-yl)silane
CID 102596941

Frequently Asked Questions

What is the IUPAC name of 2-[7-[13-[9,10-dimethoxy-7-(2-trimethylsilylethynyl)phenanthren-2-yl]pentacen-6-yl]-9,10-dimethoxyphenanthren-2-yl]ethynyl-trimethylsilane?
The IUPAC name of 2-[7-[13-[9,10-dimethoxy-7-(2-trimethylsilylethynyl)phenanthren-2-yl]pentacen-6-yl]-9,10-dimethoxyphenanthren-2-yl]ethynyl-trimethylsilane (CID 162405850) is 2-[7-[13-[9,10-dimethoxy-7-(2-trimethylsilylethynyl)phenanthren-2-yl]pentacen-6-yl]-9,10-dimethoxyphenanthren-2-yl]ethynyl-trimethylsilane.
What is the SMILES notation for 2-[7-[13-[9,10-dimethoxy-7-(2-trimethylsilylethynyl)phenanthren-2-yl]pentacen-6-yl]-9,10-dimethoxyphenanthren-2-yl]ethynyl-trimethylsilane?
The canonical SMILES for 2-[7-[13-[9,10-dimethoxy-7-(2-trimethylsilylethynyl)phenanthren-2-yl]pentacen-6-yl]-9,10-dimethoxyphenanthren-2-yl]ethynyl-trimethylsilane is COc1c(OC)c2cc(-c3c4cc5ccccc5cc4c(-c4ccc5c(c4)c(OC)c(OC)c4cc(C#C[Si](C)(C)C)ccc45)c4cc5ccccc5cc34)ccc2c2ccc(C#C[Si](C)(C)C)cc12.
What is the InChIKey of 2-[7-[13-[9,10-dimethoxy-7-(2-trimethylsilylethynyl)phenanthren-2-yl]pentacen-6-yl]-9,10-dimethoxyphenanthren-2-yl]ethynyl-trimethylsilane?
The InChIKey is MXLLGSUELAUSDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H54O4Si2/c1-65-61-55-31-39(27-29-69(5,6)7)19-23-47(55)49-25-21-45(37-57(49)63(61)67-3)59-51-33-41-15-11-13-17-43(41)35-53(51)60(54-36-44-18-14-12-16-42(44)34-52(54)59)46-22-26-50-48-24-20-40(28-30-70(8,9)10)32-56(48)62(66-2)64(68-4)58(50)38-46/h11-26,31-38H,1-10H3.
What are the key properties of 2-[7-[13-[9,10-dimethoxy-7-(2-trimethylsilylethynyl)phenanthren-2-yl]pentacen-6-yl]-9,10-dimethoxyphenanthren-2-yl]ethynyl-trimethylsilane?
2-[7-[13-[9,10-dimethoxy-7-(2-trimethylsilylethynyl)phenanthren-2-yl]pentacen-6-yl]-9,10-dimethoxyphenanthren-2-yl]ethynyl-trimethylsilane has a molecular weight of 943.30 g/mol, XLogP of 16.74, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[13-[9,10-dimethoxy-7-(2-trimethylsilylethynyl)phenanthren-2-yl]pentacen-6-yl]-9,10-dimethoxyphenanthren-2-yl]ethynyl-trimethylsilane is sourced from PubChem (CID 162405850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).