3,7-bis[1,7-bis[4-(dimethylamino)phenyl]-2-phenylindolizin-3-yl]-5,5-bis(2-ethylhexyl)benzo[b][1]benzosilin-10-one

C89H96N6OSi — CID 166037040

IUPAC3,7-bis[1,7-bis[4-(dimethylamino)phenyl]-2-phenylindolizin-3-yl]-5,5-bis(2-ethylhexyl)benzo[b][1]benzosilin-10-one
SMILESCCCCC(CC)C[Si]1(CC(CC)CCCC)c2cc(-c3c(-c4ccccc4)c(-c4ccc(N(C)C)cc4)c4cc(-c5ccc(N(C)C)cc5)ccn34)ccc2C(=O)c2ccc(-c3c(-c4ccccc4)c(-c4ccc(N(C)C)cc4)c4cc(-c5ccc(N(C)C)cc5)ccn34)cc21
InChIInChI=1S/C89H96N6OSi/c1-13-17-25-61(15-3)59-97(60-62(16-4)26-18-14-2)81-57-71(87-85(65-27-21-19-22-28-65)83(67-35-45-75(46-36-67)92(9)10)79-55-69(51-53-94(79)87)63-31-41-73(42-32-63)90(5)6)39-49-77(81)89(96)78-50-40-72(58-82(78)97)88-86(66-29-23-20-24-30-66)84(68-37-47-76(48-38-68)93(11)12)80-56-70(52-54-95(80)88)64-33-43-74(44-34-64)91(7)8/h19-24,27-58,61-62H,13-18,25-26,59-60H2,1-12H3
InChIKeyUMMSGPQZOQQRKT-UHFFFAOYSA-N
MW1293.87 g/mol
LogP21.33
Rot. Bonds24

About 3,7-bis[1,7-bis[4-(dimethylamino)phenyl]-2-phenylindolizin-3-yl]-5,5-bis(2-ethylhexyl)benzo[b][1]benzosilin-10-one

3,7-bis[1,7-bis[4-(dimethylamino)phenyl]-2-phenylindolizin-3-yl]-5,5-bis(2-ethylhexyl)benzo[b][1]benzosilin-10-one (PubChem CID 166037040) has the molecular formula C89H96N6OSi and a molecular weight of 1293.87 g/mol. Its IUPAC name is 3,7-bis[1,7-bis[4-(dimethylamino)phenyl]-2-phenylindolizin-3-yl]-5,5-bis(2-ethylhexyl)benzo[b][1]benzosilin-10-one.

Molecular Properties

Compound Name3,7-bis[1,7-bis[4-(dimethylamino)phenyl]-2-phenylindolizin-3-yl]-5,5-bis(2-ethylhexyl)benzo[b][1]benzosilin-10-one
PubChem CID166037040
Molecular FormulaC89H96N6OSi
Molecular Weight1293.87 g/mol
Exact Mass1292.74
IUPAC Name3,7-bis[1,7-bis[4-(dimethylamino)phenyl]-2-phenylindolizin-3-yl]-5,5-bis(2-ethylhexyl)benzo[b][1]benzosilin-10-one
SMILESCCCCC(CC)C[Si]1(CC(CC)CCCC)c2cc(-c3c(-c4ccccc4)c(-c4ccc(N(C)C)cc4)c4cc(-c5ccc(N(C)C)cc5)ccn34)ccc2C(=O)c2ccc(-c3c(-c4ccccc4)c(-c4ccc(N(C)C)cc4)c4cc(-c5ccc(N(C)C)cc5)ccn34)cc21
InChIInChI=1S/C89H96N6OSi/c1-13-17-25-61(15-3)59-97(60-62(16-4)26-18-14-2)81-57-71(87-85(65-27-21-19-22-28-65)83(67-35-45-75(46-36-67)92(9)10)79-55-69(51-53-94(79)87)63-31-41-73(42-32-63)90(5)6)39-49-77(81)89(96)78-50-40-72(58-82(78)97)88-86(66-29-23-20-24-30-66)84(68-37-47-76(48-38-68)93(11)12)80-56-70(52-54-95(80)88)64-33-43-74(44-34-64)91(7)8/h19-24,27-58,61-62H,13-18,25-26,59-60H2,1-12H3
InChIKeyUMMSGPQZOQQRKT-UHFFFAOYSA-N
XLogP21.33
TPSA38.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds24
Heavy Atoms97
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001293.87
LogP ≤ 521.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 3,7-bis[1,7-bis[4-(dimethylamino)phenyl]-2-phenylindolizin-3-yl]-5,5-bis(2-ethylhexyl)benzo[b][1]benzosilin-10-one?
The IUPAC name of 3,7-bis[1,7-bis[4-(dimethylamino)phenyl]-2-phenylindolizin-3-yl]-5,5-bis(2-ethylhexyl)benzo[b][1]benzosilin-10-one (CID 166037040) is 3,7-bis[1,7-bis[4-(dimethylamino)phenyl]-2-phenylindolizin-3-yl]-5,5-bis(2-ethylhexyl)benzo[b][1]benzosilin-10-one.
What is the SMILES notation for 3,7-bis[1,7-bis[4-(dimethylamino)phenyl]-2-phenylindolizin-3-yl]-5,5-bis(2-ethylhexyl)benzo[b][1]benzosilin-10-one?
The canonical SMILES for 3,7-bis[1,7-bis[4-(dimethylamino)phenyl]-2-phenylindolizin-3-yl]-5,5-bis(2-ethylhexyl)benzo[b][1]benzosilin-10-one is CCCCC(CC)C[Si]1(CC(CC)CCCC)c2cc(-c3c(-c4ccccc4)c(-c4ccc(N(C)C)cc4)c4cc(-c5ccc(N(C)C)cc5)ccn34)ccc2C(=O)c2ccc(-c3c(-c4ccccc4)c(-c4ccc(N(C)C)cc4)c4cc(-c5ccc(N(C)C)cc5)ccn34)cc21.
What is the InChIKey of 3,7-bis[1,7-bis[4-(dimethylamino)phenyl]-2-phenylindolizin-3-yl]-5,5-bis(2-ethylhexyl)benzo[b][1]benzosilin-10-one?
The InChIKey is UMMSGPQZOQQRKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C89H96N6OSi/c1-13-17-25-61(15-3)59-97(60-62(16-4)26-18-14-2)81-57-71(87-85(65-27-21-19-22-28-65)83(67-35-45-75(46-36-67)92(9)10)79-55-69(51-53-94(79)87)63-31-41-73(42-32-63)90(5)6)39-49-77(81)89(96)78-50-40-72(58-82(78)97)88-86(66-29-23-20-24-30-66)84(68-37-47-76(48-38-68)93(11)12)80-56-70(52-54-95(80)88)64-33-43-74(44-34-64)91(7)8/h19-24,27-58,61-62H,13-18,25-26,59-60H2,1-12H3.
What are the key properties of 3,7-bis[1,7-bis[4-(dimethylamino)phenyl]-2-phenylindolizin-3-yl]-5,5-bis(2-ethylhexyl)benzo[b][1]benzosilin-10-one?
3,7-bis[1,7-bis[4-(dimethylamino)phenyl]-2-phenylindolizin-3-yl]-5,5-bis(2-ethylhexyl)benzo[b][1]benzosilin-10-one has a molecular weight of 1293.87 g/mol, XLogP of 21.33, 24 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-bis[1,7-bis[4-(dimethylamino)phenyl]-2-phenylindolizin-3-yl]-5,5-bis(2-ethylhexyl)benzo[b][1]benzosilin-10-one is sourced from PubChem (CID 166037040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).