CID 161404489

C78H102B2N5O14Si+ — CID 161404489

IUPAC—
SMILESC=C(C)C(=O)CCCOCCOCCOCCOCCN(Cc1ccccc1O[B]O)Cc1c2ccccc2c(CN(CCOCCOCCOCCOCCNC(=O)C(=C)C)Cc2ccccc2O[B]O)c2ccc(C3=C4C=CC(=[N+](C)C)C=C4[Si](C)(C)c4cc(N(C)C)ccc43)cc12
InChIInChI=1S/C78H101B2N5O14Si/c1-57(2)72(86)22-17-34-90-38-42-94-46-48-96-45-41-93-37-33-85(54-61-19-12-16-24-74(61)99-80-89)56-71-65-21-14-13-20-64(65)70(55-84(53-60-18-11-15-23-73(60)98-79-88)32-36-92-40-44-97-49-47-95-43-39-91-35-31-81-78(87)58(3)4)66-28-25-59(50-69(66)71)77-67-29-26-62(82(5)6)51-75(67)100(9,10)76-52-63(83(7)8)27-30-68(76)77/h11-16,18-21,23-30,50-52,88-89H,1,3,17,22,31-49,53-56H2,2,4-10H3/p+1
InChIKeyFPQWLBCAGCOQKW-UHFFFAOYSA-O
MW1383.40 g/mol
LogP9.10
Rot. Bonds47

About CID 161404489

CID 161404489 (PubChem CID 161404489) has the molecular formula C78H102B2N5O14Si+ and a molecular weight of 1383.40 g/mol.

Molecular Properties

Compound NameCID 161404489
PubChem CID161404489
Molecular FormulaC78H102B2N5O14Si+
Molecular Weight1383.40 g/mol
Exact Mass1382.74
IUPAC Name—
SMILESC=C(C)C(=O)CCCOCCOCCOCCOCCN(Cc1ccccc1O[B]O)Cc1c2ccccc2c(CN(CCOCCOCCOCCOCCNC(=O)C(=C)C)Cc2ccccc2O[B]O)c2ccc(C3=C4C=CC(=[N+](C)C)C=C4[Si](C)(C)c4cc(N(C)C)ccc43)cc12
InChIInChI=1S/C78H101B2N5O14Si/c1-57(2)72(86)22-17-34-90-38-42-94-46-48-96-45-41-93-37-33-85(54-61-19-12-16-24-74(61)99-80-89)56-71-65-21-14-13-20-64(65)70(55-84(53-60-18-11-15-23-73(60)98-79-88)32-36-92-40-44-97-49-47-95-43-39-91-35-31-81-78(87)58(3)4)66-28-25-59(50-69(66)71)77-67-29-26-62(82(5)6)51-75(67)100(9,10)76-52-63(83(7)8)27-30-68(76)77/h11-16,18-21,23-30,50-52,88-89H,1,3,17,22,31-49,53-56H2,2,4-10H3/p+1
InChIKeyFPQWLBCAGCOQKW-UHFFFAOYSA-O
XLogP9.10
TPSA191.66 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds47
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001383.40
LogP ≤ 59.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

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'}

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Related Compounds

[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
CID 158667642
CID 158667642
CID 158844178
CID 158844178
[10-[4-[2-[9-[[(2-boronophenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-10-[[(2-boronophenyl)methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]anthracen-2-yl]ethynyl]phenyl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium;hydrochloride
CID 159196643
CID 160898755
CID 160898755
benzyl-[7-[benzyl(methyl)amino]-10-[5-[9-[[(2-boronophenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-10-[[(2-boronophenyl)methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]anthracen-2-yl]-2-methoxyphenyl]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-methylazanium
CID 158812570
CID 169427972
CID 169427972
CID 159100556
CID 159100556
[10-[9-[[(2-borono-5-fluorophenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-10-[[(2-borono-5-fluorophenyl)methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]anthracen-2-yl]-7-(dimethylamino)-9,9-dimethylanthracen-2-ylidene]-dimethylazanium
CID 149423532
[10-[3-[10-[[[2-borono-5-(dimethylsulfamoyl)phenyl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]-9-[[(2-borono-5-methylphenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]anthracen-2-yl]-5-methylphenyl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium;3-(bromomethyl)-4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-N,N-dimethylbenzenesulfonamide;[7-(dimethylamino)-5,5-dimethyl-10-[3-methyl-5-[9-(8-methyl-7-oxonon-8-enyl)-10-[[3-(2-methylprop-2-enoylamino)propylamino]methyl]anthracen-2-yl]phenyl]benzo[b][1]benzosilin-3-ylidene]-dimethylazanium
CID 161033735
CID 158193111
CID 158193111
[10-[5-[9-[[(2-boronophenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-10-[[(2-boronophenyl)methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]anthracen-2-yl]-2-methylphenyl]-7-(dimethylamino)-5-hydroxy-5-oxoacridophosphin-3-ylidene]-dimethylazanium
CID 159318885

Frequently Asked Questions

What is the IUPAC name of CID 161404489?
The IUPAC name of CID 161404489 (CID 161404489) is not available.
What is the SMILES notation for CID 161404489?
The canonical SMILES for CID 161404489 is C=C(C)C(=O)CCCOCCOCCOCCOCCN(Cc1ccccc1O[B]O)Cc1c2ccccc2c(CN(CCOCCOCCOCCOCCNC(=O)C(=C)C)Cc2ccccc2O[B]O)c2ccc(C3=C4C=CC(=[N+](C)C)C=C4[Si](C)(C)c4cc(N(C)C)ccc43)cc12.
What is the InChIKey of CID 161404489?
The InChIKey is FPQWLBCAGCOQKW-UHFFFAOYSA-O. The full InChI is InChI=1S/C78H101B2N5O14Si/c1-57(2)72(86)22-17-34-90-38-42-94-46-48-96-45-41-93-37-33-85(54-61-19-12-16-24-74(61)99-80-89)56-71-65-21-14-13-20-64(65)70(55-84(53-60-18-11-15-23-73(60)98-79-88)32-36-92-40-44-97-49-47-95-43-39-91-35-31-81-78(87)58(3)4)66-28-25-59(50-69(66)71)77-67-29-26-62(82(5)6)51-75(67)100(9,10)76-52-63(83(7)8)27-30-68(76)77/h11-16,18-21,23-30,50-52,88-89H,1,3,17,22,31-49,53-56H2,2,4-10H3/p+1.
What are the key properties of CID 161404489?
CID 161404489 has a molecular weight of 1383.40 g/mol, XLogP of 9.10, 47 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161404489 is sourced from PubChem (CID 161404489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).