5,5-bis(2-ethylhexyl)-3,7-bis(1-methyl-2-phenylindolizin-3-yl)benzo[b][1]benzosilin-10-one

C59H64N2OSi — CID 166037047

IUPAC5,5-bis(2-ethylhexyl)-3,7-bis(1-methyl-2-phenylindolizin-3-yl)benzo[b][1]benzosilin-10-one
SMILESCCCCC(CC)C[Si]1(CC(CC)CCCC)c2cc(-c3c(-c4ccccc4)c(C)c4ccccn34)ccc2C(=O)c2ccc(-c3c(-c4ccccc4)c(C)c4ccccn34)cc21
InChIInChI=1S/C59H64N2OSi/c1-7-11-23-43(9-3)39-63(40-44(10-4)24-12-8-2)53-37-47(57-55(45-25-15-13-16-26-45)41(5)51-29-19-21-35-60(51)57)31-33-49(53)59(62)50-34-32-48(38-54(50)63)58-56(46-27-17-14-18-28-46)42(6)52-30-20-22-36-61(52)58/h13-22,25-38,43-44H,7-12,23-24,39-40H2,1-6H3
InChIKeyQNUHAKQYDQTORO-UHFFFAOYSA-N
MW845.26 g/mol
LogP15.02
Rot. Bonds16

About 5,5-bis(2-ethylhexyl)-3,7-bis(1-methyl-2-phenylindolizin-3-yl)benzo[b][1]benzosilin-10-one

5,5-bis(2-ethylhexyl)-3,7-bis(1-methyl-2-phenylindolizin-3-yl)benzo[b][1]benzosilin-10-one (PubChem CID 166037047) has the molecular formula C59H64N2OSi and a molecular weight of 845.26 g/mol. Its IUPAC name is 5,5-bis(2-ethylhexyl)-3,7-bis(1-methyl-2-phenylindolizin-3-yl)benzo[b][1]benzosilin-10-one.

Molecular Properties

Compound Name5,5-bis(2-ethylhexyl)-3,7-bis(1-methyl-2-phenylindolizin-3-yl)benzo[b][1]benzosilin-10-one
PubChem CID166037047
Molecular FormulaC59H64N2OSi
Molecular Weight845.26 g/mol
Exact Mass844.48
IUPAC Name5,5-bis(2-ethylhexyl)-3,7-bis(1-methyl-2-phenylindolizin-3-yl)benzo[b][1]benzosilin-10-one
SMILESCCCCC(CC)C[Si]1(CC(CC)CCCC)c2cc(-c3c(-c4ccccc4)c(C)c4ccccn34)ccc2C(=O)c2ccc(-c3c(-c4ccccc4)c(C)c4ccccn34)cc21
InChIInChI=1S/C59H64N2OSi/c1-7-11-23-43(9-3)39-63(40-44(10-4)24-12-8-2)53-37-47(57-55(45-25-15-13-16-26-45)41(5)51-29-19-21-35-60(51)57)31-33-49(53)59(62)50-34-32-48(38-54(50)63)58-56(46-27-17-14-18-28-46)42(6)52-30-20-22-36-61(52)58/h13-22,25-38,43-44H,7-12,23-24,39-40H2,1-6H3
InChIKeyQNUHAKQYDQTORO-UHFFFAOYSA-N
XLogP15.02
TPSA25.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.26
LogP ≤ 515.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,5-bis(2-ethylhexyl)-3,7-bis(1-methyl-2-phenylindolizin-3-yl)benzo[b][1]benzosilin-10-one?
The IUPAC name of 5,5-bis(2-ethylhexyl)-3,7-bis(1-methyl-2-phenylindolizin-3-yl)benzo[b][1]benzosilin-10-one (CID 166037047) is 5,5-bis(2-ethylhexyl)-3,7-bis(1-methyl-2-phenylindolizin-3-yl)benzo[b][1]benzosilin-10-one.
What is the SMILES notation for 5,5-bis(2-ethylhexyl)-3,7-bis(1-methyl-2-phenylindolizin-3-yl)benzo[b][1]benzosilin-10-one?
The canonical SMILES for 5,5-bis(2-ethylhexyl)-3,7-bis(1-methyl-2-phenylindolizin-3-yl)benzo[b][1]benzosilin-10-one is CCCCC(CC)C[Si]1(CC(CC)CCCC)c2cc(-c3c(-c4ccccc4)c(C)c4ccccn34)ccc2C(=O)c2ccc(-c3c(-c4ccccc4)c(C)c4ccccn34)cc21.
What is the InChIKey of 5,5-bis(2-ethylhexyl)-3,7-bis(1-methyl-2-phenylindolizin-3-yl)benzo[b][1]benzosilin-10-one?
The InChIKey is QNUHAKQYDQTORO-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H64N2OSi/c1-7-11-23-43(9-3)39-63(40-44(10-4)24-12-8-2)53-37-47(57-55(45-25-15-13-16-26-45)41(5)51-29-19-21-35-60(51)57)31-33-49(53)59(62)50-34-32-48(38-54(50)63)58-56(46-27-17-14-18-28-46)42(6)52-30-20-22-36-61(52)58/h13-22,25-38,43-44H,7-12,23-24,39-40H2,1-6H3.
What are the key properties of 5,5-bis(2-ethylhexyl)-3,7-bis(1-methyl-2-phenylindolizin-3-yl)benzo[b][1]benzosilin-10-one?
5,5-bis(2-ethylhexyl)-3,7-bis(1-methyl-2-phenylindolizin-3-yl)benzo[b][1]benzosilin-10-one has a molecular weight of 845.26 g/mol, XLogP of 15.02, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-bis(2-ethylhexyl)-3,7-bis(1-methyl-2-phenylindolizin-3-yl)benzo[b][1]benzosilin-10-one is sourced from PubChem (CID 166037047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).