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

C89H110N4OSi — CID 166037048

IUPAC3,7-bis[7-[4-(dimethylamino)phenyl]-1-(2-ethylhexyl)-2-phenylindolizin-3-yl]-5,5-bis(2-ethylhexyl)benzo[b][1]benzosilin-10-one
SMILESCCCCC(CC)Cc1c(-c2ccccc2)c(-c2ccc3c(c2)[Si](CC(CC)CCCC)(CC(CC)CCCC)c2cc(-c4c(-c5ccccc5)c(CC(CC)CCCC)c5cc(-c6ccc(N(C)C)cc6)ccn45)ccc2C3=O)n2ccc(-c3ccc(N(C)C)cc3)cc12
InChIInChI=1S/C89H110N4OSi/c1-13-21-31-63(17-5)55-79-81-57-71(67-39-45-75(46-40-67)90(9)10)51-53-92(81)87(85(79)69-35-27-25-28-36-69)73-43-49-77-83(59-73)95(61-65(19-7)33-23-15-3,62-66(20-8)34-24-16-4)84-60-74(44-50-78(84)89(77)94)88-86(70-37-29-26-30-38-70)80(56-64(18-6)32-22-14-2)82-58-72(52-54-93(82)88)68-41-47-76(48-42-68)91(11)12/h25-30,35-54,57-60,63-66H,13-24,31-34,55-56,61-62H2,1-12H3
InChIKeyGXJIGEFFNWEJDE-UHFFFAOYSA-N
MW1279.97 g/mol
LogP23.38
Rot. Bonds32

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

3,7-bis[7-[4-(dimethylamino)phenyl]-1-(2-ethylhexyl)-2-phenylindolizin-3-yl]-5,5-bis(2-ethylhexyl)benzo[b][1]benzosilin-10-one (PubChem CID 166037048) has the molecular formula C89H110N4OSi and a molecular weight of 1279.97 g/mol. Its IUPAC name is 3,7-bis[7-[4-(dimethylamino)phenyl]-1-(2-ethylhexyl)-2-phenylindolizin-3-yl]-5,5-bis(2-ethylhexyl)benzo[b][1]benzosilin-10-one.

Molecular Properties

Compound Name3,7-bis[7-[4-(dimethylamino)phenyl]-1-(2-ethylhexyl)-2-phenylindolizin-3-yl]-5,5-bis(2-ethylhexyl)benzo[b][1]benzosilin-10-one
PubChem CID166037048
Molecular FormulaC89H110N4OSi
Molecular Weight1279.97 g/mol
Exact Mass1278.84
IUPAC Name3,7-bis[7-[4-(dimethylamino)phenyl]-1-(2-ethylhexyl)-2-phenylindolizin-3-yl]-5,5-bis(2-ethylhexyl)benzo[b][1]benzosilin-10-one
SMILESCCCCC(CC)Cc1c(-c2ccccc2)c(-c2ccc3c(c2)[Si](CC(CC)CCCC)(CC(CC)CCCC)c2cc(-c4c(-c5ccccc5)c(CC(CC)CCCC)c5cc(-c6ccc(N(C)C)cc6)ccn45)ccc2C3=O)n2ccc(-c3ccc(N(C)C)cc3)cc12
InChIInChI=1S/C89H110N4OSi/c1-13-21-31-63(17-5)55-79-81-57-71(67-39-45-75(46-40-67)90(9)10)51-53-92(81)87(85(79)69-35-27-25-28-36-69)73-43-49-77-83(59-73)95(61-65(19-7)33-23-15-3,62-66(20-8)34-24-16-4)84-60-74(44-50-78(84)89(77)94)88-86(70-37-29-26-30-38-70)80(56-64(18-6)32-22-14-2)82-58-72(52-54-93(82)88)68-41-47-76(48-42-68)91(11)12/h25-30,35-54,57-60,63-66H,13-24,31-34,55-56,61-62H2,1-12H3
InChIKeyGXJIGEFFNWEJDE-UHFFFAOYSA-N
XLogP23.38
TPSA32.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds32
Heavy Atoms95
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001279.97
LogP ≤ 523.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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[7-[4-(dimethylamino)phenyl]-1-(2-ethylhexyl)-2-phenylindolizin-3-yl]-5,5-bis(2-ethylhexyl)benzo[b][1]benzosilin-10-one?
The IUPAC name of 3,7-bis[7-[4-(dimethylamino)phenyl]-1-(2-ethylhexyl)-2-phenylindolizin-3-yl]-5,5-bis(2-ethylhexyl)benzo[b][1]benzosilin-10-one (CID 166037048) is 3,7-bis[7-[4-(dimethylamino)phenyl]-1-(2-ethylhexyl)-2-phenylindolizin-3-yl]-5,5-bis(2-ethylhexyl)benzo[b][1]benzosilin-10-one.
What is the SMILES notation for 3,7-bis[7-[4-(dimethylamino)phenyl]-1-(2-ethylhexyl)-2-phenylindolizin-3-yl]-5,5-bis(2-ethylhexyl)benzo[b][1]benzosilin-10-one?
The canonical SMILES for 3,7-bis[7-[4-(dimethylamino)phenyl]-1-(2-ethylhexyl)-2-phenylindolizin-3-yl]-5,5-bis(2-ethylhexyl)benzo[b][1]benzosilin-10-one is CCCCC(CC)Cc1c(-c2ccccc2)c(-c2ccc3c(c2)[Si](CC(CC)CCCC)(CC(CC)CCCC)c2cc(-c4c(-c5ccccc5)c(CC(CC)CCCC)c5cc(-c6ccc(N(C)C)cc6)ccn45)ccc2C3=O)n2ccc(-c3ccc(N(C)C)cc3)cc12.
What is the InChIKey of 3,7-bis[7-[4-(dimethylamino)phenyl]-1-(2-ethylhexyl)-2-phenylindolizin-3-yl]-5,5-bis(2-ethylhexyl)benzo[b][1]benzosilin-10-one?
The InChIKey is GXJIGEFFNWEJDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C89H110N4OSi/c1-13-21-31-63(17-5)55-79-81-57-71(67-39-45-75(46-40-67)90(9)10)51-53-92(81)87(85(79)69-35-27-25-28-36-69)73-43-49-77-83(59-73)95(61-65(19-7)33-23-15-3,62-66(20-8)34-24-16-4)84-60-74(44-50-78(84)89(77)94)88-86(70-37-29-26-30-38-70)80(56-64(18-6)32-22-14-2)82-58-72(52-54-93(82)88)68-41-47-76(48-42-68)91(11)12/h25-30,35-54,57-60,63-66H,13-24,31-34,55-56,61-62H2,1-12H3.
What are the key properties of 3,7-bis[7-[4-(dimethylamino)phenyl]-1-(2-ethylhexyl)-2-phenylindolizin-3-yl]-5,5-bis(2-ethylhexyl)benzo[b][1]benzosilin-10-one?
3,7-bis[7-[4-(dimethylamino)phenyl]-1-(2-ethylhexyl)-2-phenylindolizin-3-yl]-5,5-bis(2-ethylhexyl)benzo[b][1]benzosilin-10-one has a molecular weight of 1279.97 g/mol, XLogP of 23.38, 32 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-bis[7-[4-(dimethylamino)phenyl]-1-(2-ethylhexyl)-2-phenylindolizin-3-yl]-5,5-bis(2-ethylhexyl)benzo[b][1]benzosilin-10-one is sourced from PubChem (CID 166037048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).