2-[4-[2-(2,5-dimethoxyphenyl)ethynyl]phenyl]-1,1-dimethyl-3,4,5-triphenylsilole

C40H34O2Si — CID 139257273

IUPAC2-[4-[2-(2,5-dimethoxyphenyl)ethynyl]phenyl]-1,1-dimethyl-3,4,5-triphenylsilole
SMILESCOc1ccc(OC)c(C#Cc2ccc(C3=C(c4ccccc4)C(c4ccccc4)=C(c4ccccc4)[Si]3(C)C)cc2)c1
InChIInChI=1S/C40H34O2Si/c1-41-35-26-27-36(42-2)34(28-35)25-22-29-20-23-33(24-21-29)40-38(31-16-10-6-11-17-31)37(30-14-8-5-9-15-30)39(43(40,3)4)32-18-12-7-13-19-32/h5-21,23-24,26-28H,1-4H3
InChIKeyKENRPRXJHPHOQG-UHFFFAOYSA-N
MW574.80 g/mol
LogP9.43
Rot. Bonds6

About 2-[4-[2-(2,5-dimethoxyphenyl)ethynyl]phenyl]-1,1-dimethyl-3,4,5-triphenylsilole

2-[4-[2-(2,5-dimethoxyphenyl)ethynyl]phenyl]-1,1-dimethyl-3,4,5-triphenylsilole (PubChem CID 139257273) has the molecular formula C40H34O2Si and a molecular weight of 574.80 g/mol. Its IUPAC name is 2-[4-[2-(2,5-dimethoxyphenyl)ethynyl]phenyl]-1,1-dimethyl-3,4,5-triphenylsilole.

Molecular Properties

Compound Name2-[4-[2-(2,5-dimethoxyphenyl)ethynyl]phenyl]-1,1-dimethyl-3,4,5-triphenylsilole
PubChem CID139257273
Molecular FormulaC40H34O2Si
Molecular Weight574.80 g/mol
Exact Mass574.23
IUPAC Name2-[4-[2-(2,5-dimethoxyphenyl)ethynyl]phenyl]-1,1-dimethyl-3,4,5-triphenylsilole
SMILESCOc1ccc(OC)c(C#Cc2ccc(C3=C(c4ccccc4)C(c4ccccc4)=C(c4ccccc4)[Si]3(C)C)cc2)c1
InChIInChI=1S/C40H34O2Si/c1-41-35-26-27-36(42-2)34(28-35)25-22-29-20-23-33(24-21-29)40-38(31-16-10-6-11-17-31)37(30-14-8-5-9-15-30)39(43(40,3)4)32-18-12-7-13-19-32/h5-21,23-24,26-28H,1-4H3
InChIKeyKENRPRXJHPHOQG-UHFFFAOYSA-N
XLogP9.43
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.80
LogP ≤ 59.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[4-[2-(2,5-dimethoxyphenyl)ethynyl]phenyl]ethynyl]-1,4-dimethoxybenzene
CID 102082039
1-methoxy-4-phenyl-2-(2-phenylethynyl)benzene
CID 68910717
1,1-dimethyl-2,3,4,5-tetraphenylsilole
CID 139118741
1-methoxy-2-[2-[4-[4-[2-(2-methoxyphenyl)ethynyl]phenyl]phenyl]ethynyl]benzene
CID 70271277
3,8-dimethoxy-5,10-diphenylindeno[2,1-a]indene
CID 101491428
4-chloro-1-methoxy-2-(2-phenylethynyl)benzene
CID 72711446
4-methoxy-2-[2-(2-methoxyphenyl)ethynyl]-1-methylsulfanylbenzene
CID 102261973
(1Z,3Z,5Z,7Z)-1,2,5,6-tetrakis(4-methoxyphenyl)-3,4,7,8-tetrakis[2-(4-methoxyphenyl)ethynyl]cycloocta-1,3,5,7-tetraene
CID 101073094
1,3-bis[2-(4-methoxyphenyl)ethynyl]benzene
CID 170459723
2-[2-[2,5-dibutoxy-4-[2-[2,5-dibutoxy-4-(2-phenylethynyl)phenyl]ethynyl]phenyl]ethynyl]-6-methoxynaphthalene
CID 102449941
1,1'-biphenyl;1,4-dimethoxy-2-methylbenzene
CID 159369138
4-methoxy-2-methyl-1-[2-(4-methylphenyl)ethynyl]benzene
CID 142297569

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2,5-dimethoxyphenyl)ethynyl]phenyl]-1,1-dimethyl-3,4,5-triphenylsilole?
The IUPAC name of 2-[4-[2-(2,5-dimethoxyphenyl)ethynyl]phenyl]-1,1-dimethyl-3,4,5-triphenylsilole (CID 139257273) is 2-[4-[2-(2,5-dimethoxyphenyl)ethynyl]phenyl]-1,1-dimethyl-3,4,5-triphenylsilole.
What is the SMILES notation for 2-[4-[2-(2,5-dimethoxyphenyl)ethynyl]phenyl]-1,1-dimethyl-3,4,5-triphenylsilole?
The canonical SMILES for 2-[4-[2-(2,5-dimethoxyphenyl)ethynyl]phenyl]-1,1-dimethyl-3,4,5-triphenylsilole is COc1ccc(OC)c(C#Cc2ccc(C3=C(c4ccccc4)C(c4ccccc4)=C(c4ccccc4)[Si]3(C)C)cc2)c1.
What is the InChIKey of 2-[4-[2-(2,5-dimethoxyphenyl)ethynyl]phenyl]-1,1-dimethyl-3,4,5-triphenylsilole?
The InChIKey is KENRPRXJHPHOQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H34O2Si/c1-41-35-26-27-36(42-2)34(28-35)25-22-29-20-23-33(24-21-29)40-38(31-16-10-6-11-17-31)37(30-14-8-5-9-15-30)39(43(40,3)4)32-18-12-7-13-19-32/h5-21,23-24,26-28H,1-4H3.
What are the key properties of 2-[4-[2-(2,5-dimethoxyphenyl)ethynyl]phenyl]-1,1-dimethyl-3,4,5-triphenylsilole?
2-[4-[2-(2,5-dimethoxyphenyl)ethynyl]phenyl]-1,1-dimethyl-3,4,5-triphenylsilole has a molecular weight of 574.80 g/mol, XLogP of 9.43, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2,5-dimethoxyphenyl)ethynyl]phenyl]-1,1-dimethyl-3,4,5-triphenylsilole is sourced from PubChem (CID 139257273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).