[2-[[[10-[[[2-borono-5-(trifluoromethyl)phenyl]methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-3-[3-(2,2-dimethyl-6,20-diaza-2-silapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)-4-methylphenyl]anthracen-9-yl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]-4-(trifluoromethyl)phenyl]boronic acid

C75H79B2F6N5O6Si — CID 158925445

IUPAC[2-[[[10-[[[2-borono-5-(trifluoromethyl)phenyl]methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-3-[3-(2,2-dimethyl-6,20-diaza-2-silapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)-4-methylphenyl]anthracen-9-yl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]-4-(trifluoromethyl)phenyl]boronic acid
SMILESC=C(C)C(=O)CCCCN(Cc1cc(C(F)(F)F)ccc1B(O)O)Cc1c2ccccc2c(CN(CCCNC(=O)C(=C)C)Cc2cc(C(F)(F)F)ccc2B(O)O)c2ccc(-c3ccc(C)c(C4=c5cc6c(cc5[Si](C)(C)c5cc7c(cc54)CCCN7)=NCCC6)c3)cc12
InChIInChI=1S/C75H79B2F6N5O6Si/c1-45(2)69(89)19-10-11-31-87(41-52-33-54(74(78,79)80)23-26-65(52)76(91)92)44-64-57-18-9-8-17-56(57)63(43-88(32-14-30-86-73(90)46(3)4)42-53-34-55(75(81,82)83)24-27-66(53)77(93)94)58-25-22-49(36-60(58)64)48-21-20-47(5)59(35-48)72-61-37-50-15-12-28-84-67(50)39-70(61)95(6,7)71-40-68-51(38-62(71)72)16-13-29-85-68/h8-9,17-18,20-27,33-40,84,91-94H,1,3,10-16,19,28-32,41-44H2,2,4-7H3,(H,86,90)
InChIKeyJIJOROANPRDOEA-UHFFFAOYSA-N
MW1310.18 g/mol
LogP10.08
Rot. Bonds23

About [2-[[[10-[[[2-borono-5-(trifluoromethyl)phenyl]methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-3-[3-(2,2-dimethyl-6,20-diaza-2-silapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)-4-methylphenyl]anthracen-9-yl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]-4-(trifluoromethyl)phenyl]boronic acid

[2-[[[10-[[[2-borono-5-(trifluoromethyl)phenyl]methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-3-[3-(2,2-dimethyl-6,20-diaza-2-silapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)-4-methylphenyl]anthracen-9-yl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]-4-(trifluoromethyl)phenyl]boronic acid (PubChem CID 158925445) has the molecular formula C75H79B2F6N5O6Si and a molecular weight of 1310.18 g/mol. Its IUPAC name is [2-[[[10-[[[2-borono-5-(trifluoromethyl)phenyl]methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-3-[3-(2,2-dimethyl-6,20-diaza-2-silapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)-4-methylphenyl]anthracen-9-yl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]-4-(trifluoromethyl)phenyl]boronic acid.

Molecular Properties

Compound Name[2-[[[10-[[[2-borono-5-(trifluoromethyl)phenyl]methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-3-[3-(2,2-dimethyl-6,20-diaza-2-silapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)-4-methylphenyl]anthracen-9-yl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]-4-(trifluoromethyl)phenyl]boronic acid
PubChem CID158925445
Molecular FormulaC75H79B2F6N5O6Si
Molecular Weight1310.18 g/mol
Exact Mass1309.59
IUPAC Name[2-[[[10-[[[2-borono-5-(trifluoromethyl)phenyl]methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-3-[3-(2,2-dimethyl-6,20-diaza-2-silapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)-4-methylphenyl]anthracen-9-yl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]-4-(trifluoromethyl)phenyl]boronic acid
SMILESC=C(C)C(=O)CCCCN(Cc1cc(C(F)(F)F)ccc1B(O)O)Cc1c2ccccc2c(CN(CCCNC(=O)C(=C)C)Cc2cc(C(F)(F)F)ccc2B(O)O)c2ccc(-c3ccc(C)c(C4=c5cc6c(cc5[Si](C)(C)c5cc7c(cc54)CCCN7)=NCCC6)c3)cc12
InChIInChI=1S/C75H79B2F6N5O6Si/c1-45(2)69(89)19-10-11-31-87(41-52-33-54(74(78,79)80)23-26-65(52)76(91)92)44-64-57-18-9-8-17-56(57)63(43-88(32-14-30-86-73(90)46(3)4)42-53-34-55(75(81,82)83)24-27-66(53)77(93)94)58-25-22-49(36-60(58)64)48-21-20-47(5)59(35-48)72-61-37-50-15-12-28-84-67(50)39-70(61)95(6,7)71-40-68-51(38-62(71)72)16-13-29-85-68/h8-9,17-18,20-27,33-40,84,91-94H,1,3,10-16,19,28-32,41-44H2,2,4-7H3,(H,86,90)
InChIKeyJIJOROANPRDOEA-UHFFFAOYSA-N
XLogP10.08
TPSA157.96 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001310.18
LogP ≤ 510.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'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'}

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Frequently Asked Questions

What is the IUPAC name of [2-[[[10-[[[2-borono-5-(trifluoromethyl)phenyl]methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-3-[3-(2,2-dimethyl-6,20-diaza-2-silapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)-4-methylphenyl]anthracen-9-yl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]-4-(trifluoromethyl)phenyl]boronic acid?
The IUPAC name of [2-[[[10-[[[2-borono-5-(trifluoromethyl)phenyl]methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-3-[3-(2,2-dimethyl-6,20-diaza-2-silapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)-4-methylphenyl]anthracen-9-yl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]-4-(trifluoromethyl)phenyl]boronic acid (CID 158925445) is [2-[[[10-[[[2-borono-5-(trifluoromethyl)phenyl]methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-3-[3-(2,2-dimethyl-6,20-diaza-2-silapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)-4-methylphenyl]anthracen-9-yl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]-4-(trifluoromethyl)phenyl]boronic acid.
What is the SMILES notation for [2-[[[10-[[[2-borono-5-(trifluoromethyl)phenyl]methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-3-[3-(2,2-dimethyl-6,20-diaza-2-silapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)-4-methylphenyl]anthracen-9-yl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]-4-(trifluoromethyl)phenyl]boronic acid?
The canonical SMILES for [2-[[[10-[[[2-borono-5-(trifluoromethyl)phenyl]methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-3-[3-(2,2-dimethyl-6,20-diaza-2-silapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)-4-methylphenyl]anthracen-9-yl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]-4-(trifluoromethyl)phenyl]boronic acid is C=C(C)C(=O)CCCCN(Cc1cc(C(F)(F)F)ccc1B(O)O)Cc1c2ccccc2c(CN(CCCNC(=O)C(=C)C)Cc2cc(C(F)(F)F)ccc2B(O)O)c2ccc(-c3ccc(C)c(C4=c5cc6c(cc5[Si](C)(C)c5cc7c(cc54)CCCN7)=NCCC6)c3)cc12.
What is the InChIKey of [2-[[[10-[[[2-borono-5-(trifluoromethyl)phenyl]methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-3-[3-(2,2-dimethyl-6,20-diaza-2-silapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)-4-methylphenyl]anthracen-9-yl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]-4-(trifluoromethyl)phenyl]boronic acid?
The InChIKey is JIJOROANPRDOEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H79B2F6N5O6Si/c1-45(2)69(89)19-10-11-31-87(41-52-33-54(74(78,79)80)23-26-65(52)76(91)92)44-64-57-18-9-8-17-56(57)63(43-88(32-14-30-86-73(90)46(3)4)42-53-34-55(75(81,82)83)24-27-66(53)77(93)94)58-25-22-49(36-60(58)64)48-21-20-47(5)59(35-48)72-61-37-50-15-12-28-84-67(50)39-70(61)95(6,7)71-40-68-51(38-62(71)72)16-13-29-85-68/h8-9,17-18,20-27,33-40,84,91-94H,1,3,10-16,19,28-32,41-44H2,2,4-7H3,(H,86,90).
What are the key properties of [2-[[[10-[[[2-borono-5-(trifluoromethyl)phenyl]methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-3-[3-(2,2-dimethyl-6,20-diaza-2-silapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)-4-methylphenyl]anthracen-9-yl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]-4-(trifluoromethyl)phenyl]boronic acid?
[2-[[[10-[[[2-borono-5-(trifluoromethyl)phenyl]methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-3-[3-(2,2-dimethyl-6,20-diaza-2-silapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)-4-methylphenyl]anthracen-9-yl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]-4-(trifluoromethyl)phenyl]boronic acid has a molecular weight of 1310.18 g/mol, XLogP of 10.08, 23 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[[10-[[[2-borono-5-(trifluoromethyl)phenyl]methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-3-[3-(2,2-dimethyl-6,20-diaza-2-silapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)-4-methylphenyl]anthracen-9-yl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]-4-(trifluoromethyl)phenyl]boronic acid is sourced from PubChem (CID 158925445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).