N-[3-[[2-[3-[5,5-dimethyl-7-(methylamino)-3-methyliminobenzo[b][1]benzosilin-10-yl]-5-methylphenyl]-10-[[3-(2-methylprop-2-enoylamino)propylamino]methyl]anthracen-9-yl]methylamino]propyl]-2-methylpropanamide

C54H64N6O2Si — CID 153384964

IUPACN-[3-[[2-[3-[5,5-dimethyl-7-(methylamino)-3-methyliminobenzo[b][1]benzosilin-10-yl]-5-methylphenyl]-10-[[3-(2-methylprop-2-enoylamino)propylamino]methyl]anthracen-9-yl]methylamino]propyl]-2-methylpropanamide
SMILESC=C(C)C(=O)NCCCNCc1c2ccccc2c(CNCCCNC(=O)C(C)C)c2cc(-c3cc(C)cc(C4=C5C=C/C(=N\C)C=C5[Si](C)(C)c5cc(NC)ccc54)c3)ccc12
InChIInChI=1S/C54H64N6O2Si/c1-34(2)53(61)59-24-12-22-57-32-48-42-14-10-11-15-43(42)49(33-58-23-13-25-60-54(62)35(3)4)47-29-37(16-19-44(47)48)38-26-36(5)27-39(28-38)52-45-20-17-40(55-6)30-50(45)63(8,9)51-31-41(56-7)18-21-46(51)52/h10-11,14-21,26-31,35,55,57-58H,1,12-13,22-25,32-33H2,2-9H3,(H,59,61)(H,60,62)/b56-41+
InChIKeyLLKZWBJEOSMLAD-LCFLESIQSA-N
MW857.23 g/mol
LogP9.27
Rot. Bonds17

About N-[3-[[2-[3-[5,5-dimethyl-7-(methylamino)-3-methyliminobenzo[b][1]benzosilin-10-yl]-5-methylphenyl]-10-[[3-(2-methylprop-2-enoylamino)propylamino]methyl]anthracen-9-yl]methylamino]propyl]-2-methylpropanamide

N-[3-[[2-[3-[5,5-dimethyl-7-(methylamino)-3-methyliminobenzo[b][1]benzosilin-10-yl]-5-methylphenyl]-10-[[3-(2-methylprop-2-enoylamino)propylamino]methyl]anthracen-9-yl]methylamino]propyl]-2-methylpropanamide (PubChem CID 153384964) has the molecular formula C54H64N6O2Si and a molecular weight of 857.23 g/mol. Its IUPAC name is N-[3-[[2-[3-[5,5-dimethyl-7-(methylamino)-3-methyliminobenzo[b][1]benzosilin-10-yl]-5-methylphenyl]-10-[[3-(2-methylprop-2-enoylamino)propylamino]methyl]anthracen-9-yl]methylamino]propyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[3-[[2-[3-[5,5-dimethyl-7-(methylamino)-3-methyliminobenzo[b][1]benzosilin-10-yl]-5-methylphenyl]-10-[[3-(2-methylprop-2-enoylamino)propylamino]methyl]anthracen-9-yl]methylamino]propyl]-2-methylpropanamide
PubChem CID153384964
Molecular FormulaC54H64N6O2Si
Molecular Weight857.23 g/mol
Exact Mass856.49
IUPAC NameN-[3-[[2-[3-[5,5-dimethyl-7-(methylamino)-3-methyliminobenzo[b][1]benzosilin-10-yl]-5-methylphenyl]-10-[[3-(2-methylprop-2-enoylamino)propylamino]methyl]anthracen-9-yl]methylamino]propyl]-2-methylpropanamide
SMILESC=C(C)C(=O)NCCCNCc1c2ccccc2c(CNCCCNC(=O)C(C)C)c2cc(-c3cc(C)cc(C4=C5C=C/C(=N\C)C=C5[Si](C)(C)c5cc(NC)ccc54)c3)ccc12
InChIInChI=1S/C54H64N6O2Si/c1-34(2)53(61)59-24-12-22-57-32-48-42-14-10-11-15-43(42)49(33-58-23-13-25-60-54(62)35(3)4)47-29-37(16-19-44(47)48)38-26-36(5)27-39(28-38)52-45-20-17-40(55-6)30-50(45)63(8,9)51-31-41(56-7)18-21-46(51)52/h10-11,14-21,26-31,35,55,57-58H,1,12-13,22-25,32-33H2,2-9H3,(H,59,61)(H,60,62)/b56-41+
InChIKeyLLKZWBJEOSMLAD-LCFLESIQSA-N
XLogP9.27
TPSA106.65 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500857.23
LogP ≤ 59.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze N-[3-[[2-[3-[5,5-dimethyl-7-(methylamino)-3-methyliminobenzo[b][1]benzosilin-10-yl]-5-methylphenyl]-10-[[3-(2-methylprop-2-enoylamino)propylamino]methyl]anthracen-9-yl]methylamino]propyl]-2-methylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[3-[5,5-dimethyl-7-(methylamino)-3-methyliminobenzo[b][1]benzosilin-10-yl]-5-methylphenyl]-10-[[3-(2-methylprop-2-enoylamino)propylamino]methyl]anthracen-9-yl]methylamino]propyl]-2-methylpropanamide?
The IUPAC name of N-[3-[[2-[3-[5,5-dimethyl-7-(methylamino)-3-methyliminobenzo[b][1]benzosilin-10-yl]-5-methylphenyl]-10-[[3-(2-methylprop-2-enoylamino)propylamino]methyl]anthracen-9-yl]methylamino]propyl]-2-methylpropanamide (CID 153384964) is N-[3-[[2-[3-[5,5-dimethyl-7-(methylamino)-3-methyliminobenzo[b][1]benzosilin-10-yl]-5-methylphenyl]-10-[[3-(2-methylprop-2-enoylamino)propylamino]methyl]anthracen-9-yl]methylamino]propyl]-2-methylpropanamide.
What is the SMILES notation for N-[3-[[2-[3-[5,5-dimethyl-7-(methylamino)-3-methyliminobenzo[b][1]benzosilin-10-yl]-5-methylphenyl]-10-[[3-(2-methylprop-2-enoylamino)propylamino]methyl]anthracen-9-yl]methylamino]propyl]-2-methylpropanamide?
The canonical SMILES for N-[3-[[2-[3-[5,5-dimethyl-7-(methylamino)-3-methyliminobenzo[b][1]benzosilin-10-yl]-5-methylphenyl]-10-[[3-(2-methylprop-2-enoylamino)propylamino]methyl]anthracen-9-yl]methylamino]propyl]-2-methylpropanamide is C=C(C)C(=O)NCCCNCc1c2ccccc2c(CNCCCNC(=O)C(C)C)c2cc(-c3cc(C)cc(C4=C5C=C/C(=N\C)C=C5[Si](C)(C)c5cc(NC)ccc54)c3)ccc12.
What is the InChIKey of N-[3-[[2-[3-[5,5-dimethyl-7-(methylamino)-3-methyliminobenzo[b][1]benzosilin-10-yl]-5-methylphenyl]-10-[[3-(2-methylprop-2-enoylamino)propylamino]methyl]anthracen-9-yl]methylamino]propyl]-2-methylpropanamide?
The InChIKey is LLKZWBJEOSMLAD-LCFLESIQSA-N. The full InChI is InChI=1S/C54H64N6O2Si/c1-34(2)53(61)59-24-12-22-57-32-48-42-14-10-11-15-43(42)49(33-58-23-13-25-60-54(62)35(3)4)47-29-37(16-19-44(47)48)38-26-36(5)27-39(28-38)52-45-20-17-40(55-6)30-50(45)63(8,9)51-31-41(56-7)18-21-46(51)52/h10-11,14-21,26-31,35,55,57-58H,1,12-13,22-25,32-33H2,2-9H3,(H,59,61)(H,60,62)/b56-41+.
What are the key properties of N-[3-[[2-[3-[5,5-dimethyl-7-(methylamino)-3-methyliminobenzo[b][1]benzosilin-10-yl]-5-methylphenyl]-10-[[3-(2-methylprop-2-enoylamino)propylamino]methyl]anthracen-9-yl]methylamino]propyl]-2-methylpropanamide?
N-[3-[[2-[3-[5,5-dimethyl-7-(methylamino)-3-methyliminobenzo[b][1]benzosilin-10-yl]-5-methylphenyl]-10-[[3-(2-methylprop-2-enoylamino)propylamino]methyl]anthracen-9-yl]methylamino]propyl]-2-methylpropanamide has a molecular weight of 857.23 g/mol, XLogP of 9.27, 17 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[3-[5,5-dimethyl-7-(methylamino)-3-methyliminobenzo[b][1]benzosilin-10-yl]-5-methylphenyl]-10-[[3-(2-methylprop-2-enoylamino)propylamino]methyl]anthracen-9-yl]methylamino]propyl]-2-methylpropanamide is sourced from PubChem (CID 153384964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).