[10-[9,10-bis[[(2-boronophenyl)methyl-[2-[2-[2-[2-(2-methylprop-2-enoylamino)ethoxy]ethoxy]ethoxy]ethyl]amino]methyl]anthracen-2-yl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium

C73H95B2N6O12Si+ — CID 148886873

IUPAC[10-[9,10-bis[[(2-boronophenyl)methyl-[2-[2-[2-[2-(2-methylprop-2-enoylamino)ethoxy]ethoxy]ethoxy]ethyl]amino]methyl]anthracen-2-yl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium
SMILESC=C(C)C(=O)NCCOCCOCCOCCN(Cc1ccccc1B(O)O)Cc1c2ccccc2c(CN(CCOCCOCCOCCNC(=O)C(=C)C)Cc2ccccc2B(O)O)c2cc(C3=C4C=CC(=[N+](C)C)C=C4[Si](C)(C)c4cc(N(C)C)ccc43)ccc12
InChIInChI=1S/C73H94B2N6O12Si/c1-52(2)72(82)76-29-33-88-37-41-92-43-39-90-35-31-80(48-55-17-11-15-21-67(55)74(84)85)50-65-59-19-13-14-20-60(59)66(51-81(49-56-18-12-16-22-68(56)75(86)87)32-36-91-40-44-93-42-38-89-34-30-77-73(83)53(3)4)64-45-54(23-26-61(64)65)71-62-27-24-57(78(5)6)46-69(62)94(9,10)70-47-58(79(7)8)25-28-63(70)71/h11-28,45-47,84-87H,1,3,29-44,48-51H2,2,4-10H3,(H-,76,77,82,83)/p+1
InChIKeyPEDLAKMTBIOUAU-UHFFFAOYSA-O
MW1298.30 g/mol
LogP5.39
Rot. Bonds38

About [10-[9,10-bis[[(2-boronophenyl)methyl-[2-[2-[2-[2-(2-methylprop-2-enoylamino)ethoxy]ethoxy]ethoxy]ethyl]amino]methyl]anthracen-2-yl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium

[10-[9,10-bis[[(2-boronophenyl)methyl-[2-[2-[2-[2-(2-methylprop-2-enoylamino)ethoxy]ethoxy]ethoxy]ethyl]amino]methyl]anthracen-2-yl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium (PubChem CID 148886873) has the molecular formula C73H95B2N6O12Si+ and a molecular weight of 1298.30 g/mol. Its IUPAC name is [10-[9,10-bis[[(2-boronophenyl)methyl-[2-[2-[2-[2-(2-methylprop-2-enoylamino)ethoxy]ethoxy]ethoxy]ethyl]amino]methyl]anthracen-2-yl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium.

Molecular Properties

Compound Name[10-[9,10-bis[[(2-boronophenyl)methyl-[2-[2-[2-[2-(2-methylprop-2-enoylamino)ethoxy]ethoxy]ethoxy]ethyl]amino]methyl]anthracen-2-yl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium
PubChem CID148886873
Molecular FormulaC73H95B2N6O12Si+
Molecular Weight1298.30 g/mol
Exact Mass1297.70
IUPAC Name[10-[9,10-bis[[(2-boronophenyl)methyl-[2-[2-[2-[2-(2-methylprop-2-enoylamino)ethoxy]ethoxy]ethoxy]ethyl]amino]methyl]anthracen-2-yl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium
SMILESC=C(C)C(=O)NCCOCCOCCOCCN(Cc1ccccc1B(O)O)Cc1c2ccccc2c(CN(CCOCCOCCOCCNC(=O)C(=C)C)Cc2ccccc2B(O)O)c2cc(C3=C4C=CC(=[N+](C)C)C=C4[Si](C)(C)c4cc(N(C)C)ccc43)ccc12
InChIInChI=1S/C73H94B2N6O12Si/c1-52(2)72(82)76-29-33-88-37-41-92-43-39-90-35-31-80(48-55-17-11-15-21-67(55)74(84)85)50-65-59-19-13-14-20-60(59)66(51-81(49-56-18-12-16-22-68(56)75(86)87)32-36-91-40-44-93-42-38-89-34-30-77-73(83)53(3)4)64-45-54(23-26-61(64)65)71-62-27-24-57(78(5)6)46-69(62)94(9,10)70-47-58(79(7)8)25-28-63(70)71/h11-28,45-47,84-87H,1,3,29-44,48-51H2,2,4-10H3,(H-,76,77,82,83)/p+1
InChIKeyPEDLAKMTBIOUAU-UHFFFAOYSA-O
XLogP5.39
TPSA207.23 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds38
Heavy Atoms94
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001298.30
LogP ≤ 55.39
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [10-[9,10-bis[[(2-boronophenyl)methyl-[2-[2-[2-[2-(2-methylprop-2-enoylamino)ethoxy]ethoxy]ethoxy]ethyl]amino]methyl]anthracen-2-yl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [10-[9,10-bis[[(2-boronophenyl)methyl-[2-[2-[2-[2-(2-methylprop-2-enoylamino)ethoxy]ethoxy]ethoxy]ethyl]amino]methyl]anthracen-2-yl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium?
The IUPAC name of [10-[9,10-bis[[(2-boronophenyl)methyl-[2-[2-[2-[2-(2-methylprop-2-enoylamino)ethoxy]ethoxy]ethoxy]ethyl]amino]methyl]anthracen-2-yl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium (CID 148886873) is [10-[9,10-bis[[(2-boronophenyl)methyl-[2-[2-[2-[2-(2-methylprop-2-enoylamino)ethoxy]ethoxy]ethoxy]ethyl]amino]methyl]anthracen-2-yl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium.
What is the SMILES notation for [10-[9,10-bis[[(2-boronophenyl)methyl-[2-[2-[2-[2-(2-methylprop-2-enoylamino)ethoxy]ethoxy]ethoxy]ethyl]amino]methyl]anthracen-2-yl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium?
The canonical SMILES for [10-[9,10-bis[[(2-boronophenyl)methyl-[2-[2-[2-[2-(2-methylprop-2-enoylamino)ethoxy]ethoxy]ethoxy]ethyl]amino]methyl]anthracen-2-yl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium is C=C(C)C(=O)NCCOCCOCCOCCN(Cc1ccccc1B(O)O)Cc1c2ccccc2c(CN(CCOCCOCCOCCNC(=O)C(=C)C)Cc2ccccc2B(O)O)c2cc(C3=C4C=CC(=[N+](C)C)C=C4[Si](C)(C)c4cc(N(C)C)ccc43)ccc12.
What is the InChIKey of [10-[9,10-bis[[(2-boronophenyl)methyl-[2-[2-[2-[2-(2-methylprop-2-enoylamino)ethoxy]ethoxy]ethoxy]ethyl]amino]methyl]anthracen-2-yl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium?
The InChIKey is PEDLAKMTBIOUAU-UHFFFAOYSA-O. The full InChI is InChI=1S/C73H94B2N6O12Si/c1-52(2)72(82)76-29-33-88-37-41-92-43-39-90-35-31-80(48-55-17-11-15-21-67(55)74(84)85)50-65-59-19-13-14-20-60(59)66(51-81(49-56-18-12-16-22-68(56)75(86)87)32-36-91-40-44-93-42-38-89-34-30-77-73(83)53(3)4)64-45-54(23-26-61(64)65)71-62-27-24-57(78(5)6)46-69(62)94(9,10)70-47-58(79(7)8)25-28-63(70)71/h11-28,45-47,84-87H,1,3,29-44,48-51H2,2,4-10H3,(H-,76,77,82,83)/p+1.
What are the key properties of [10-[9,10-bis[[(2-boronophenyl)methyl-[2-[2-[2-[2-(2-methylprop-2-enoylamino)ethoxy]ethoxy]ethoxy]ethyl]amino]methyl]anthracen-2-yl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium?
[10-[9,10-bis[[(2-boronophenyl)methyl-[2-[2-[2-[2-(2-methylprop-2-enoylamino)ethoxy]ethoxy]ethoxy]ethyl]amino]methyl]anthracen-2-yl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium has a molecular weight of 1298.30 g/mol, XLogP of 5.39, 38 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [10-[9,10-bis[[(2-boronophenyl)methyl-[2-[2-[2-[2-(2-methylprop-2-enoylamino)ethoxy]ethoxy]ethoxy]ethyl]amino]methyl]anthracen-2-yl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium is sourced from PubChem (CID 148886873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).