2-[4-[1,3-bis(4-methylphenyl)-2-[4-(2-trimethylsilylethynyl)phenyl]-2,3-dihydropyrrol-5-yl]phenyl]ethynyl-trimethylsilane

C40H43NSi2 — CID 141402840

IUPAC2-[4-[1,3-bis(4-methylphenyl)-2-[4-(2-trimethylsilylethynyl)phenyl]-2,3-dihydropyrrol-5-yl]phenyl]ethynyl-trimethylsilane
SMILESCc1ccc(C2C=C(c3ccc(C#C[Si](C)(C)C)cc3)N(c3ccc(C)cc3)C2c2ccc(C#C[Si](C)(C)C)cc2)cc1
InChIInChI=1S/C40H43NSi2/c1-30-9-17-34(18-10-30)38-29-39(35-19-13-32(14-20-35)25-27-42(3,4)5)41(37-23-11-31(2)12-24-37)40(38)36-21-15-33(16-22-36)26-28-43(6,7)8/h9-24,29,38,40H,1-8H3
InChIKeyJVURKBWJQDZLQS-UHFFFAOYSA-N
MW593.96 g/mol
LogP10.15
Rot. Bonds4

About 2-[4-[1,3-bis(4-methylphenyl)-2-[4-(2-trimethylsilylethynyl)phenyl]-2,3-dihydropyrrol-5-yl]phenyl]ethynyl-trimethylsilane

2-[4-[1,3-bis(4-methylphenyl)-2-[4-(2-trimethylsilylethynyl)phenyl]-2,3-dihydropyrrol-5-yl]phenyl]ethynyl-trimethylsilane (PubChem CID 141402840) has the molecular formula C40H43NSi2 and a molecular weight of 593.96 g/mol. Its IUPAC name is 2-[4-[1,3-bis(4-methylphenyl)-2-[4-(2-trimethylsilylethynyl)phenyl]-2,3-dihydropyrrol-5-yl]phenyl]ethynyl-trimethylsilane.

Molecular Properties

Compound Name2-[4-[1,3-bis(4-methylphenyl)-2-[4-(2-trimethylsilylethynyl)phenyl]-2,3-dihydropyrrol-5-yl]phenyl]ethynyl-trimethylsilane
PubChem CID141402840
Molecular FormulaC40H43NSi2
Molecular Weight593.96 g/mol
Exact Mass593.29
IUPAC Name2-[4-[1,3-bis(4-methylphenyl)-2-[4-(2-trimethylsilylethynyl)phenyl]-2,3-dihydropyrrol-5-yl]phenyl]ethynyl-trimethylsilane
SMILESCc1ccc(C2C=C(c3ccc(C#C[Si](C)(C)C)cc3)N(c3ccc(C)cc3)C2c2ccc(C#C[Si](C)(C)C)cc2)cc1
InChIInChI=1S/C40H43NSi2/c1-30-9-17-34(18-10-30)38-29-39(35-19-13-32(14-20-35)25-27-42(3,4)5)41(37-23-11-31(2)12-24-37)40(38)36-21-15-33(16-22-36)26-28-43(6,7)8/h9-24,29,38,40H,1-8H3
InChIKeyJVURKBWJQDZLQS-UHFFFAOYSA-N
XLogP10.15
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.96
LogP ≤ 510.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1,3-bis(4-methylphenyl)-2-[4-(2-trimethylsilylethynyl)phenyl]-2,3-dihydropyrrol-5-yl]phenyl]ethynyl-trimethylsilane?
The IUPAC name of 2-[4-[1,3-bis(4-methylphenyl)-2-[4-(2-trimethylsilylethynyl)phenyl]-2,3-dihydropyrrol-5-yl]phenyl]ethynyl-trimethylsilane (CID 141402840) is 2-[4-[1,3-bis(4-methylphenyl)-2-[4-(2-trimethylsilylethynyl)phenyl]-2,3-dihydropyrrol-5-yl]phenyl]ethynyl-trimethylsilane.
What is the SMILES notation for 2-[4-[1,3-bis(4-methylphenyl)-2-[4-(2-trimethylsilylethynyl)phenyl]-2,3-dihydropyrrol-5-yl]phenyl]ethynyl-trimethylsilane?
The canonical SMILES for 2-[4-[1,3-bis(4-methylphenyl)-2-[4-(2-trimethylsilylethynyl)phenyl]-2,3-dihydropyrrol-5-yl]phenyl]ethynyl-trimethylsilane is Cc1ccc(C2C=C(c3ccc(C#C[Si](C)(C)C)cc3)N(c3ccc(C)cc3)C2c2ccc(C#C[Si](C)(C)C)cc2)cc1.
What is the InChIKey of 2-[4-[1,3-bis(4-methylphenyl)-2-[4-(2-trimethylsilylethynyl)phenyl]-2,3-dihydropyrrol-5-yl]phenyl]ethynyl-trimethylsilane?
The InChIKey is JVURKBWJQDZLQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H43NSi2/c1-30-9-17-34(18-10-30)38-29-39(35-19-13-32(14-20-35)25-27-42(3,4)5)41(37-23-11-31(2)12-24-37)40(38)36-21-15-33(16-22-36)26-28-43(6,7)8/h9-24,29,38,40H,1-8H3.
What are the key properties of 2-[4-[1,3-bis(4-methylphenyl)-2-[4-(2-trimethylsilylethynyl)phenyl]-2,3-dihydropyrrol-5-yl]phenyl]ethynyl-trimethylsilane?
2-[4-[1,3-bis(4-methylphenyl)-2-[4-(2-trimethylsilylethynyl)phenyl]-2,3-dihydropyrrol-5-yl]phenyl]ethynyl-trimethylsilane has a molecular weight of 593.96 g/mol, XLogP of 10.15, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1,3-bis(4-methylphenyl)-2-[4-(2-trimethylsilylethynyl)phenyl]-2,3-dihydropyrrol-5-yl]phenyl]ethynyl-trimethylsilane is sourced from PubChem (CID 141402840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).