CID 169427972

C156H183B4F6N14O26S5Si2 — CID 169427972

IUPAC—
SMILESC=C(C)C(=O)CCCCN(Cc1cc(S(=O)(=O)N(C)C)ccc1O[B]O)Cc1c2ccccc2c(CN(CCCNC(=O)C(=C)C)Cc2cc(S(=O)(=O)N(C)C)ccc2O[B]O)c2ccc(-c3cc(C4=C5C=CC(=[N+](C)C)C=C5[Si](C)(C)c5cc(N(C)C)ccc54)cs3)cc12.C=C(C)C(=O)CCCCN(Cc1cc(S(=O)(=O)N2CCOCC2)ccc1B(O)O)Cc1c2ccccc2c(CN(CCCNC(=O)C(=C)C)Cc2cc(S(=O)(=O)N3CCOCC3)ccc2O[B]O)c2ccc(-c3cc(C4=C5C=CC(=[N+](C)C)C=C5[Si](C)(C)c5cc(N(C)C)ccc54)c(C)cc3C)cc12.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C80H96B2N7O12S2Si.C72H85B2N7O10S3Si.2C2HF3O2/c1-53(2)75(90)20-15-16-32-86(49-58-43-62(24-29-74(58)82(93)94)102(95,96)88-34-38-99-39-35-88)52-73-65-19-14-13-18-64(65)72(51-87(33-17-31-83-80(91)54(3)4)50-59-44-63(25-30-76(59)101-81-92)103(97,98)89-36-40-100-41-37-89)66-26-21-57(45-71(66)73)69-48-70(56(6)42-55(69)5)79-67-27-22-60(84(7)8)46-77(67)104(11,12)78-47-61(85(9)10)23-28-68(78)79;1-47(2)65(82)22-17-18-34-80(42-50-36-55(93(86,87)78(9)10)26-31-66(50)90-73-84)45-64-58-21-16-15-20-57(58)63(44-81(35-19-33-75-72(83)48(3)4)43-51-37-56(94(88,89)79(11)12)27-32-67(51)91-74-85)59-28-23-49(38-62(59)64)68-39-52(46-92-68)71-60-29-24-53(76(5)6)40-69(60)95(13,14)70-41-54(77(7)8)25-30-61(70)71;2*3-2(4,5)1(6)7/h13-14,18-19,21-30,42-48,92-94H,1,3,15-17,20,31-41,49-52H2,2,4-12H3;15-16,20-21,23-32,36-41,46,84-85H,1,3,17-19,22,33-35,42-45H2,2,4-14H3;2*(H,6,7)
InChIKeyXXGGQRUFZPZCBX-UHFFFAOYSA-N
MW3043.99 g/mol
LogP17.43
Rot. Bonds59

About CID 169427972

CID 169427972 (PubChem CID 169427972) has the molecular formula C156H183B4F6N14O26S5Si2 and a molecular weight of 3043.99 g/mol.

Molecular Properties

Compound NameCID 169427972
PubChem CID169427972
Molecular FormulaC156H183B4F6N14O26S5Si2
Molecular Weight3043.99 g/mol
Exact Mass3042.18
IUPAC Name—
SMILESC=C(C)C(=O)CCCCN(Cc1cc(S(=O)(=O)N(C)C)ccc1O[B]O)Cc1c2ccccc2c(CN(CCCNC(=O)C(=C)C)Cc2cc(S(=O)(=O)N(C)C)ccc2O[B]O)c2ccc(-c3cc(C4=C5C=CC(=[N+](C)C)C=C5[Si](C)(C)c5cc(N(C)C)ccc54)cs3)cc12.C=C(C)C(=O)CCCCN(Cc1cc(S(=O)(=O)N2CCOCC2)ccc1B(O)O)Cc1c2ccccc2c(CN(CCCNC(=O)C(=C)C)Cc2cc(S(=O)(=O)N3CCOCC3)ccc2O[B]O)c2ccc(-c3cc(C4=C5C=CC(=[N+](C)C)C=C5[Si](C)(C)c5cc(N(C)C)ccc54)c(C)cc3C)cc12.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C80H96B2N7O12S2Si.C72H85B2N7O10S3Si.2C2HF3O2/c1-53(2)75(90)20-15-16-32-86(49-58-43-62(24-29-74(58)82(93)94)102(95,96)88-34-38-99-39-35-88)52-73-65-19-14-13-18-64(65)72(51-87(33-17-31-83-80(91)54(3)4)50-59-44-63(25-30-76(59)101-81-92)103(97,98)89-36-40-100-41-37-89)66-26-21-57(45-71(66)73)69-48-70(56(6)42-55(69)5)79-67-27-22-60(84(7)8)46-77(67)104(11,12)78-47-61(85(9)10)23-28-68(78)79;1-47(2)65(82)22-17-18-34-80(42-50-36-55(93(86,87)78(9)10)26-31-66(50)90-73-84)45-64-58-21-16-15-20-57(58)63(44-81(35-19-33-75-72(83)48(3)4)43-51-37-56(94(88,89)79(11)12)27-32-67(51)91-74-85)59-28-23-49(38-62(59)64)68-39-52(46-92-68)71-60-29-24-53(76(5)6)40-69(60)95(13,14)70-41-54(77(7)8)25-30-61(70)71;2*3-2(4,5)1(6)7/h13-14,18-19,21-30,42-48,92-94H,1,3,15-17,20,31-41,49-52H2,2,4-12H3;15-16,20-21,23-32,36-41,46,84-85H,1,3,17-19,22,33-35,42-45H2,2,4-14H3;2*(H,6,7)
InChIKeyXXGGQRUFZPZCBX-UHFFFAOYSA-N
XLogP17.43
TPSA494.88 Ų
H-Bond Donors7
H-Bond Acceptors33
Rotatable Bonds59
Heavy Atoms213
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003043.99
LogP ≤ 517.43
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1033

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

CID 160898755
CID 160898755
[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
[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 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
benzyl-[7-[benzyl(methyl)amino]-10-[9-[[(2-borono-5-methylphenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-10-[[[2-borono-5-(trifluoromethyl)phenyl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]anthracen-2-yl]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-methylazanium;benzyl-[7-[benzyl(methyl)amino]-10-[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]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-methylazanium;[2-[[[10-[[(2-boronophenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-3-[3-(2,2-dimethyl-6-aza-2-silapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,10,13,15,20-heptaen-13-yl)-4-methylphenyl]anthracen-9-yl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]phenyl]boronic acid
CID 159432609
[10-[3-[9,10-bis[[(2-boronophenyl)methyl-methylamino]methyl]anthracen-2-yl]-5-carboxyphenyl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium
CID 140882156
[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
[4-[(E)-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]ethenyl]-2-phenylchromen-7-ylidene]-diethylazanium;trifluoroborane;fluoride
CID 161298534
[7-(dimethylamino)-5-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]sulfinylethyl]-10-(2,4-disulfophenyl)-5-methylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium
CID 159202314
2-carboxy-4-[7-(dimethylamino)-3-dimethylazaniumylidene-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-5-methylthiophene-3-carboxylate
CID 140657528
[10-(2-carboxyphenyl)-7-(dimethylamino)-5-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]sulfanylethyl]-5-methylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium
CID 153402255

Frequently Asked Questions

What is the IUPAC name of CID 169427972?
The IUPAC name of CID 169427972 (CID 169427972) is not available.
What is the SMILES notation for CID 169427972?
The canonical SMILES for CID 169427972 is C=C(C)C(=O)CCCCN(Cc1cc(S(=O)(=O)N(C)C)ccc1O[B]O)Cc1c2ccccc2c(CN(CCCNC(=O)C(=C)C)Cc2cc(S(=O)(=O)N(C)C)ccc2O[B]O)c2ccc(-c3cc(C4=C5C=CC(=[N+](C)C)C=C5[Si](C)(C)c5cc(N(C)C)ccc54)cs3)cc12.C=C(C)C(=O)CCCCN(Cc1cc(S(=O)(=O)N2CCOCC2)ccc1B(O)O)Cc1c2ccccc2c(CN(CCCNC(=O)C(=C)C)Cc2cc(S(=O)(=O)N3CCOCC3)ccc2O[B]O)c2ccc(-c3cc(C4=C5C=CC(=[N+](C)C)C=C5[Si](C)(C)c5cc(N(C)C)ccc54)c(C)cc3C)cc12.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.
What is the InChIKey of CID 169427972?
The InChIKey is XXGGQRUFZPZCBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H96B2N7O12S2Si.C72H85B2N7O10S3Si.2C2HF3O2/c1-53(2)75(90)20-15-16-32-86(49-58-43-62(24-29-74(58)82(93)94)102(95,96)88-34-38-99-39-35-88)52-73-65-19-14-13-18-64(65)72(51-87(33-17-31-83-80(91)54(3)4)50-59-44-63(25-30-76(59)101-81-92)103(97,98)89-36-40-100-41-37-89)66-26-21-57(45-71(66)73)69-48-70(56(6)42-55(69)5)79-67-27-22-60(84(7)8)46-77(67)104(11,12)78-47-61(85(9)10)23-28-68(78)79;1-47(2)65(82)22-17-18-34-80(42-50-36-55(93(86,87)78(9)10)26-31-66(50)90-73-84)45-64-58-21-16-15-20-57(58)63(44-81(35-19-33-75-72(83)48(3)4)43-51-37-56(94(88,89)79(11)12)27-32-67(51)91-74-85)59-28-23-49(38-62(59)64)68-39-52(46-92-68)71-60-29-24-53(76(5)6)40-69(60)95(13,14)70-41-54(77(7)8)25-30-61(70)71;2*3-2(4,5)1(6)7/h13-14,18-19,21-30,42-48,92-94H,1,3,15-17,20,31-41,49-52H2,2,4-12H3;15-16,20-21,23-32,36-41,46,84-85H,1,3,17-19,22,33-35,42-45H2,2,4-14H3;2*(H,6,7).
What are the key properties of CID 169427972?
CID 169427972 has a molecular weight of 3043.99 g/mol, XLogP of 17.43, 59 rotatable bonds, 7 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169427972 is sourced from PubChem (CID 169427972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).