[2-[[[10-[[(2-boronophenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-3-(2,2,6,20-tetramethyl-20-aza-6-azonia-2-silapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)anthracen-9-yl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]phenyl]boronic acid;methane

C69H84B2N5O6Si+ — CID 160953149

IUPAC[2-[[[10-[[(2-boronophenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-3-(2,2,6,20-tetramethyl-20-aza-6-azonia-2-silapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)anthracen-9-yl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]phenyl]boronic acid;methane
SMILESC.C=C(C)C(=O)CCCCN(Cc1ccccc1B(O)O)Cc1c2ccccc2c(CN(CCCNC(=O)C(=C)C)Cc2ccccc2B(O)O)c2ccc(C3=c4cc5c(cc4[Si](C)(C)c4cc6c(cc43)CCCN6C)=[N+](C)CCC5)cc12
InChIInChI=1S/C68H79B2N5O6Si.CH4/c1-45(2)64(76)28-15-16-34-74(41-50-20-9-13-26-60(50)69(78)79)44-59-53-25-12-11-24-52(53)58(43-75(35-19-31-71-68(77)46(3)4)42-51-21-10-14-27-61(51)70(80)81)54-30-29-49(38-55(54)59)67-56-36-47-22-17-32-72(5)62(47)39-65(56)82(7,8)66-40-63-48(37-57(66)67)23-18-33-73(63)6;/h9-14,20-21,24-27,29-30,36-40,78-81H,1,3,15-19,22-23,28,31-35,41-44H2,2,4-8H3;1H4/p+1
InChIKeySWALMKYVCSORQZ-UHFFFAOYSA-O
MW1129.17 g/mol
LogP6.22
Rot. Bonds22

About [2-[[[10-[[(2-boronophenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-3-(2,2,6,20-tetramethyl-20-aza-6-azonia-2-silapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)anthracen-9-yl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]phenyl]boronic acid;methane

[2-[[[10-[[(2-boronophenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-3-(2,2,6,20-tetramethyl-20-aza-6-azonia-2-silapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)anthracen-9-yl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]phenyl]boronic acid;methane (PubChem CID 160953149) has the molecular formula C69H84B2N5O6Si+ and a molecular weight of 1129.17 g/mol. Its IUPAC name is [2-[[[10-[[(2-boronophenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-3-(2,2,6,20-tetramethyl-20-aza-6-azonia-2-silapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)anthracen-9-yl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]phenyl]boronic acid;methane.

Molecular Properties

Compound Name[2-[[[10-[[(2-boronophenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-3-(2,2,6,20-tetramethyl-20-aza-6-azonia-2-silapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)anthracen-9-yl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]phenyl]boronic acid;methane
PubChem CID160953149
Molecular FormulaC69H84B2N5O6Si+
Molecular Weight1129.17 g/mol
Exact Mass1128.64
IUPAC Name[2-[[[10-[[(2-boronophenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-3-(2,2,6,20-tetramethyl-20-aza-6-azonia-2-silapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)anthracen-9-yl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]phenyl]boronic acid;methane
SMILESC.C=C(C)C(=O)CCCCN(Cc1ccccc1B(O)O)Cc1c2ccccc2c(CN(CCCNC(=O)C(=C)C)Cc2ccccc2B(O)O)c2ccc(C3=c4cc5c(cc4[Si](C)(C)c4cc6c(cc43)CCCN6C)=[N+](C)CCC5)cc12
InChIInChI=1S/C68H79B2N5O6Si.CH4/c1-45(2)64(76)28-15-16-34-74(41-50-20-9-13-26-60(50)69(78)79)44-59-53-25-12-11-24-52(53)58(43-75(35-19-31-71-68(77)46(3)4)42-51-21-10-14-27-61(51)70(80)81)54-30-29-49(38-55(54)59)67-56-36-47-22-17-32-72(5)62(47)39-65(56)82(7,8)66-40-63-48(37-57(66)67)23-18-33-73(63)6;/h9-14,20-21,24-27,29-30,36-40,78-81H,1,3,15-19,22-23,28,31-35,41-44H2,2,4-8H3;1H4/p+1
InChIKeySWALMKYVCSORQZ-UHFFFAOYSA-O
XLogP6.22
TPSA139.82 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001129.17
LogP ≤ 56.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze [2-[[[10-[[(2-boronophenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-3-(2,2,6,20-tetramethyl-20-aza-6-azonia-2-silapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)anthracen-9-yl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]phenyl]boronic acid;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[[[10-[[(2-boronophenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-3-(2,2,6,20-tetramethyl-20-aza-6-azonia-2-silapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)anthracen-9-yl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]phenyl]boronic acid;methane?
The IUPAC name of [2-[[[10-[[(2-boronophenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-3-(2,2,6,20-tetramethyl-20-aza-6-azonia-2-silapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)anthracen-9-yl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]phenyl]boronic acid;methane (CID 160953149) is [2-[[[10-[[(2-boronophenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-3-(2,2,6,20-tetramethyl-20-aza-6-azonia-2-silapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)anthracen-9-yl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]phenyl]boronic acid;methane.
What is the SMILES notation for [2-[[[10-[[(2-boronophenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-3-(2,2,6,20-tetramethyl-20-aza-6-azonia-2-silapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)anthracen-9-yl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]phenyl]boronic acid;methane?
The canonical SMILES for [2-[[[10-[[(2-boronophenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-3-(2,2,6,20-tetramethyl-20-aza-6-azonia-2-silapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)anthracen-9-yl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]phenyl]boronic acid;methane is C.C=C(C)C(=O)CCCCN(Cc1ccccc1B(O)O)Cc1c2ccccc2c(CN(CCCNC(=O)C(=C)C)Cc2ccccc2B(O)O)c2ccc(C3=c4cc5c(cc4[Si](C)(C)c4cc6c(cc43)CCCN6C)=[N+](C)CCC5)cc12.
What is the InChIKey of [2-[[[10-[[(2-boronophenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-3-(2,2,6,20-tetramethyl-20-aza-6-azonia-2-silapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)anthracen-9-yl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]phenyl]boronic acid;methane?
The InChIKey is SWALMKYVCSORQZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C68H79B2N5O6Si.CH4/c1-45(2)64(76)28-15-16-34-74(41-50-20-9-13-26-60(50)69(78)79)44-59-53-25-12-11-24-52(53)58(43-75(35-19-31-71-68(77)46(3)4)42-51-21-10-14-27-61(51)70(80)81)54-30-29-49(38-55(54)59)67-56-36-47-22-17-32-72(5)62(47)39-65(56)82(7,8)66-40-63-48(37-57(66)67)23-18-33-73(63)6;/h9-14,20-21,24-27,29-30,36-40,78-81H,1,3,15-19,22-23,28,31-35,41-44H2,2,4-8H3;1H4/p+1.
What are the key properties of [2-[[[10-[[(2-boronophenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-3-(2,2,6,20-tetramethyl-20-aza-6-azonia-2-silapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)anthracen-9-yl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]phenyl]boronic acid;methane?
[2-[[[10-[[(2-boronophenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-3-(2,2,6,20-tetramethyl-20-aza-6-azonia-2-silapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)anthracen-9-yl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]phenyl]boronic acid;methane has a molecular weight of 1129.17 g/mol, XLogP of 6.22, 22 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[[10-[[(2-boronophenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-3-(2,2,6,20-tetramethyl-20-aza-6-azonia-2-silapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)anthracen-9-yl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]phenyl]boronic acid;methane is sourced from PubChem (CID 160953149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).