N-[[(2S,8S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium-8-yl]methyl]-2-[15-[2-[N-[[(2S,8S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium-8-yl]methyl]-C-hydroxycarbonimidoyl]phenyl]-2,8,12,18-tetraethyl-3,7,13,17-tetramethyl-21,23-dihydroporphyrin-5-yl]benzenecarboximidic acid

C96H116N12O4Si2+2 — CID 101177580

IUPACN-[[(2S,8S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium-8-yl]methyl]-2-[15-[2-[N-[[(2S,8S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium-8-yl]methyl]-C-hydroxycarbonimidoyl]phenyl]-2,8,12,18-tetraethyl-3,7,13,17-tetramethyl-21,23-dihydroporphyrin-5-yl]benzenecarboximidic acid
SMILESCCC1=C(C)c2nc1cc1[nH]c(c(C)c1CC)c(-c1ccccc1/C(O)=N\C[C@@H]1CC[N+]3=C(N1)N[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)CC3)c1nc(cc3[nH]c(c(C)c3CC)c2-c2ccccc2/C(O)=N\C[C@@H]2CC[N+]3=C(N2)N[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC3)C(CC)=C1C
InChIInChI=1S/C96H114N12O4Si2/c1-15-73-61(5)87-85(77-43-31-33-45-79(77)91(109)97-57-65-47-51-107-53-49-67(101-93(107)99-65)59-111-113(95(9,10)11,69-35-23-19-24-36-69)70-37-25-20-26-38-70)88-63(7)75(17-3)83(105-88)56-84-76(18-4)64(8)90(106-84)86(89-62(6)74(16-2)82(104-89)55-81(73)103-87)78-44-32-34-46-80(78)92(110)98-58-66-48-52-108-54-50-68(102-94(108)100-66)60-112-114(96(12,13)14,71-39-27-21-28-40-71)72-41-29-22-30-42-72/h19-46,55-56,65-68H,15-18,47-54,57-60H2,1-14H3,(H6,97,98,99,100,101,102,103,104,105,106,109,110)/p+2/b81-55-,82-55-,83-56-,84-56-,87-85-,88-85-,89-86-,90-86-/t65-,66-,67-,68-/m0/s1
InChIKeyUYLZJXQDXOMYBV-YAYHXCTRSA-P
MW1558.24 g/mol
LogP16.02
Rot. Bonds22

About N-[[(2S,8S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium-8-yl]methyl]-2-[15-[2-[N-[[(2S,8S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium-8-yl]methyl]-C-hydroxycarbonimidoyl]phenyl]-2,8,12,18-tetraethyl-3,7,13,17-tetramethyl-21,23-dihydroporphyrin-5-yl]benzenecarboximidic acid

N-[[(2S,8S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium-8-yl]methyl]-2-[15-[2-[N-[[(2S,8S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium-8-yl]methyl]-C-hydroxycarbonimidoyl]phenyl]-2,8,12,18-tetraethyl-3,7,13,17-tetramethyl-21,23-dihydroporphyrin-5-yl]benzenecarboximidic acid (PubChem CID 101177580) has the molecular formula C96H116N12O4Si2+2 and a molecular weight of 1558.24 g/mol. Its IUPAC name is N-[[(2S,8S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium-8-yl]methyl]-2-[15-[2-[N-[[(2S,8S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium-8-yl]methyl]-C-hydroxycarbonimidoyl]phenyl]-2,8,12,18-tetraethyl-3,7,13,17-tetramethyl-21,23-dihydroporphyrin-5-yl]benzenecarboximidic acid.

Molecular Properties

Compound NameN-[[(2S,8S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium-8-yl]methyl]-2-[15-[2-[N-[[(2S,8S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium-8-yl]methyl]-C-hydroxycarbonimidoyl]phenyl]-2,8,12,18-tetraethyl-3,7,13,17-tetramethyl-21,23-dihydroporphyrin-5-yl]benzenecarboximidic acid
PubChem CID101177580
Molecular FormulaC96H116N12O4Si2+2
Molecular Weight1558.24 g/mol
Exact Mass1556.88
IUPAC NameN-[[(2S,8S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium-8-yl]methyl]-2-[15-[2-[N-[[(2S,8S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium-8-yl]methyl]-C-hydroxycarbonimidoyl]phenyl]-2,8,12,18-tetraethyl-3,7,13,17-tetramethyl-21,23-dihydroporphyrin-5-yl]benzenecarboximidic acid
SMILESCCC1=C(C)c2nc1cc1[nH]c(c(C)c1CC)c(-c1ccccc1/C(O)=N\C[C@@H]1CC[N+]3=C(N1)N[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)CC3)c1nc(cc3[nH]c(c(C)c3CC)c2-c2ccccc2/C(O)=N\C[C@@H]2CC[N+]3=C(N2)N[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC3)C(CC)=C1C
InChIInChI=1S/C96H114N12O4Si2/c1-15-73-61(5)87-85(77-43-31-33-45-79(77)91(109)97-57-65-47-51-107-53-49-67(101-93(107)99-65)59-111-113(95(9,10)11,69-35-23-19-24-36-69)70-37-25-20-26-38-70)88-63(7)75(17-3)83(105-88)56-84-76(18-4)64(8)90(106-84)86(89-62(6)74(16-2)82(104-89)55-81(73)103-87)78-44-32-34-46-80(78)92(110)98-58-66-48-52-108-54-50-68(102-94(108)100-66)60-112-114(96(12,13)14,71-39-27-21-28-40-71)72-41-29-22-30-42-72/h19-46,55-56,65-68H,15-18,47-54,57-60H2,1-14H3,(H6,97,98,99,100,101,102,103,104,105,106,109,110)/p+2/b81-55-,82-55-,83-56-,84-56-,87-85-,88-85-,89-86-,90-86-/t65-,66-,67-,68-/m0/s1
InChIKeyUYLZJXQDXOMYBV-YAYHXCTRSA-P
XLogP16.02
TPSA195.14 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001558.24
LogP ≤ 516.02
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-[[(2S,8S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium-8-yl]methyl]-2-[15-[2-[N-[[(2S,8S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium-8-yl]methyl]-C-hydroxycarbonimidoyl]phenyl]-2,8,12,18-tetraethyl-3,7,13,17-tetramethyl-21,23-dihydroporphyrin-5-yl]benzenecarboximidic acid with MolForge

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Related Compounds

methyl 2-[2,8,12,18-tetraethyl-15-(2-methoxycarbonylphenyl)-3,7,13,17-tetramethyl-21,23-dihydroporphyrin-5-yl]benzoate
CID 135578098
2,3,7,13,17,18-hexaethyl-8,12-dimethyl-10-phenyl-22,24-dihydro-21H-corrin
CID 10650716
4-[2,8,12,18-tetraethyl-15-(4-hydroxyphenyl)-3,7,13,17-tetramethyl-21,23-dihydroporphyrin-5-yl]phenol
CID 137231820
2,8,12,13,17,18-hexaethyl-5-[8-(2,8,12,13,17,18-hexaethyl-3,7-dimethyl-21,23-dihydroporphyrin-5-yl)anthracen-1-yl]-3,7-dimethyl-21,23-dihydroporphyrin
CID 136882107
2-[15-[4-(dimethylamino)phenyl]-2,8,12,18-tetraethyl-3,7,13,17-tetramethyl-21,23-dihydroporphyrin-5-yl]anthracene-9,10-dione
CID 136859423
tert-butyl-[[(2S,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium-6-yl]methoxy]-diphenylsilane
CID 24787035
47,51,56,60-tetraethyl-46,52,55,61-tetramethyl-8,11,14,17,20,25,28,31,34,37-decaoxa-63,64,65,66-tetrazanonacyclo[42.9.9.221,24.145,48.150,53.154,57.159,62.02,7.038,43]octahexaconta-1(54),2,4,6,21(68),22,24(67),38,40,42,44(62),45(66),46,48,50,52,55,57,59(63),60-icosaene
CID 11205561
45,49,54,58-tetraethyl-44,50,53,59-tetramethyl-6,9,12,15,26,29,32,35-octaoxa-61,62,63,64-tetrazadecacyclo[40.9.9.22,5.143,46.148,51.152,55.157,60.016,21.020,25.036,41]hexahexaconta-1(51),2(66),3,5(65),16,18,20,22,24,36,38,40,42,44,46(64),47,49,52,54,56,58,60-docosaene
CID 11983119
5,9,14,18-tetraethyl-4,10,13,19-tetramethyl-34,36,37,38,39-pentazanonacyclo[20.11.1.13,6.18,11.112,15.117,20.124,28.023,33.032,35]nonatriaconta-1(33),2,4,6(39),7,9,11,13,15,17(36),18,20,22,24,26,28(35),29,31-octadecaene
CID 136882036
9,14,18,37,41,46-hexaethyl-8,13,19,25,27,30,36,42,47-nonamethyl-23,32,59,60,61,62,63,64-octazatetradecacyclo[52.3.1.17,10.112,15.117,20.135,38.140,43.145,48.05,57.06,24.022,26.029,33.031,49.050,55]tetrahexaconta-1(57),2,4,6(24),7,9,11,13,15(63),16,18,20,22,25,29(33),30,34,36,38(61),39,41,43,45(59),46,48,50,52,54(58),55-nonacosaene
CID 136634773
N-[2-[2,8,12,18-tetraethyl-3,7,13,17-tetramethyl-15-[2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene-17-carbonylamino)phenyl]-21,22-dihydroporphyrin-5-yl]phenyl]-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene-17-carboxamide
CID 10418908
4-amino-1-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-[4-(2,8,12,18-tetrabutyl-3,7,13,17-tetramethyl-15-phenyl-23,24-dihydroporphyrin-5-yl)phenyl]pyrimidin-2-one
CID 11029680

Frequently Asked Questions

What is the IUPAC name of N-[[(2S,8S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium-8-yl]methyl]-2-[15-[2-[N-[[(2S,8S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium-8-yl]methyl]-C-hydroxycarbonimidoyl]phenyl]-2,8,12,18-tetraethyl-3,7,13,17-tetramethyl-21,23-dihydroporphyrin-5-yl]benzenecarboximidic acid?
The IUPAC name of N-[[(2S,8S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium-8-yl]methyl]-2-[15-[2-[N-[[(2S,8S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium-8-yl]methyl]-C-hydroxycarbonimidoyl]phenyl]-2,8,12,18-tetraethyl-3,7,13,17-tetramethyl-21,23-dihydroporphyrin-5-yl]benzenecarboximidic acid (CID 101177580) is N-[[(2S,8S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium-8-yl]methyl]-2-[15-[2-[N-[[(2S,8S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium-8-yl]methyl]-C-hydroxycarbonimidoyl]phenyl]-2,8,12,18-tetraethyl-3,7,13,17-tetramethyl-21,23-dihydroporphyrin-5-yl]benzenecarboximidic acid.
What is the SMILES notation for N-[[(2S,8S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium-8-yl]methyl]-2-[15-[2-[N-[[(2S,8S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium-8-yl]methyl]-C-hydroxycarbonimidoyl]phenyl]-2,8,12,18-tetraethyl-3,7,13,17-tetramethyl-21,23-dihydroporphyrin-5-yl]benzenecarboximidic acid?
The canonical SMILES for N-[[(2S,8S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium-8-yl]methyl]-2-[15-[2-[N-[[(2S,8S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium-8-yl]methyl]-C-hydroxycarbonimidoyl]phenyl]-2,8,12,18-tetraethyl-3,7,13,17-tetramethyl-21,23-dihydroporphyrin-5-yl]benzenecarboximidic acid is CCC1=C(C)c2nc1cc1[nH]c(c(C)c1CC)c(-c1ccccc1/C(O)=N\C[C@@H]1CC[N+]3=C(N1)N[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)CC3)c1nc(cc3[nH]c(c(C)c3CC)c2-c2ccccc2/C(O)=N\C[C@@H]2CC[N+]3=C(N2)N[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC3)C(CC)=C1C.
What is the InChIKey of N-[[(2S,8S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium-8-yl]methyl]-2-[15-[2-[N-[[(2S,8S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium-8-yl]methyl]-C-hydroxycarbonimidoyl]phenyl]-2,8,12,18-tetraethyl-3,7,13,17-tetramethyl-21,23-dihydroporphyrin-5-yl]benzenecarboximidic acid?
The InChIKey is UYLZJXQDXOMYBV-YAYHXCTRSA-P. The full InChI is InChI=1S/C96H114N12O4Si2/c1-15-73-61(5)87-85(77-43-31-33-45-79(77)91(109)97-57-65-47-51-107-53-49-67(101-93(107)99-65)59-111-113(95(9,10)11,69-35-23-19-24-36-69)70-37-25-20-26-38-70)88-63(7)75(17-3)83(105-88)56-84-76(18-4)64(8)90(106-84)86(89-62(6)74(16-2)82(104-89)55-81(73)103-87)78-44-32-34-46-80(78)92(110)98-58-66-48-52-108-54-50-68(102-94(108)100-66)60-112-114(96(12,13)14,71-39-27-21-28-40-71)72-41-29-22-30-42-72/h19-46,55-56,65-68H,15-18,47-54,57-60H2,1-14H3,(H6,97,98,99,100,101,102,103,104,105,106,109,110)/p+2/b81-55-,82-55-,83-56-,84-56-,87-85-,88-85-,89-86-,90-86-/t65-,66-,67-,68-/m0/s1.
What are the key properties of N-[[(2S,8S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium-8-yl]methyl]-2-[15-[2-[N-[[(2S,8S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium-8-yl]methyl]-C-hydroxycarbonimidoyl]phenyl]-2,8,12,18-tetraethyl-3,7,13,17-tetramethyl-21,23-dihydroporphyrin-5-yl]benzenecarboximidic acid?
N-[[(2S,8S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium-8-yl]methyl]-2-[15-[2-[N-[[(2S,8S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium-8-yl]methyl]-C-hydroxycarbonimidoyl]phenyl]-2,8,12,18-tetraethyl-3,7,13,17-tetramethyl-21,23-dihydroporphyrin-5-yl]benzenecarboximidic acid has a molecular weight of 1558.24 g/mol, XLogP of 16.02, 22 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,8S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium-8-yl]methyl]-2-[15-[2-[N-[[(2S,8S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium-8-yl]methyl]-C-hydroxycarbonimidoyl]phenyl]-2,8,12,18-tetraethyl-3,7,13,17-tetramethyl-21,23-dihydroporphyrin-5-yl]benzenecarboximidic acid is sourced from PubChem (CID 101177580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).