6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;[7-[[6-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-4-oxohexyl]-methylamino]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium;[7-[3-carboxypropyl(methyl)amino]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium;bis(2,2,2-trifluoroacetate)

C75H85F6N15O9Si2 — CID 158439460

IUPAC6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;[7-[[6-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-4-oxohexyl]-methylamino]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium;[7-[3-carboxypropyl(methyl)amino]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium;bis(2,2,2-trifluoroacetate)
SMILESCN(CCCC(=O)CCc1ccc(COc2nc(N)nc3nc[nH]c23)cc1)c1ccc2c(c1)[Si](C)(C)C1=CC(=[N+](C)C)C=CC1=C2.CN(CCCC(=O)O)c1ccc2c(c1)[Si](C)(C)C1=CC(=[N+](C)C)C=CC1=C2.NCc1ccc(COc2nc(N)nc3nc[nH]c23)cc1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C36H42N7O2Si.C22H28N2O2Si.C13H14N6O.2C2HF3O2/c1-42(2)28-15-13-26-19-27-14-16-29(21-32(27)46(4,5)31(26)20-28)43(3)18-6-7-30(44)17-12-24-8-10-25(11-9-24)22-45-35-33-34(39-23-38-33)40-36(37)41-35;1-23(2)18-10-8-16-13-17-9-11-19(24(3)12-6-7-22(25)26)15-21(17)27(4,5)20(16)14-18;14-5-8-1-3-9(4-2-8)6-20-12-10-11(17-7-16-10)18-13(15)19-12;2*3-2(4,5)1(6)7/h8-11,13-16,19-21,23H,6-7,12,17-18,22H2,1-5H3,(H3,37,38,39,40,41);8-11,13-15H,6-7,12H2,1-5H3;1-4,7H,5-6,14H2,(H3,15,16,17,18,19);2*(H,6,7)/q+1;;;;/p-1
InChIKeyNTIRTYJXKFEIHW-UHFFFAOYSA-M
MW1510.76 g/mol
LogP7.61
Rot. Bonds20

About 6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;[7-[[6-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-4-oxohexyl]-methylamino]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium;[7-[3-carboxypropyl(methyl)amino]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium;bis(2,2,2-trifluoroacetate)

6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;[7-[[6-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-4-oxohexyl]-methylamino]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium;[7-[3-carboxypropyl(methyl)amino]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium;bis(2,2,2-trifluoroacetate) (PubChem CID 158439460) has the molecular formula C75H85F6N15O9Si2 and a molecular weight of 1510.76 g/mol. Its IUPAC name is 6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;[7-[[6-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-4-oxohexyl]-methylamino]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium;[7-[3-carboxypropyl(methyl)amino]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium;bis(2,2,2-trifluoroacetate).

Molecular Properties

Compound Name6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;[7-[[6-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-4-oxohexyl]-methylamino]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium;[7-[3-carboxypropyl(methyl)amino]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium;bis(2,2,2-trifluoroacetate)
PubChem CID158439460
Molecular FormulaC75H85F6N15O9Si2
Molecular Weight1510.76 g/mol
Exact Mass1509.61
IUPAC Name6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;[7-[[6-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-4-oxohexyl]-methylamino]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium;[7-[3-carboxypropyl(methyl)amino]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium;bis(2,2,2-trifluoroacetate)
SMILESCN(CCCC(=O)CCc1ccc(COc2nc(N)nc3nc[nH]c23)cc1)c1ccc2c(c1)[Si](C)(C)C1=CC(=[N+](C)C)C=CC1=C2.CN(CCCC(=O)O)c1ccc2c(c1)[Si](C)(C)C1=CC(=[N+](C)C)C=CC1=C2.NCc1ccc(COc2nc(N)nc3nc[nH]c23)cc1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C36H42N7O2Si.C22H28N2O2Si.C13H14N6O.2C2HF3O2/c1-42(2)28-15-13-26-19-27-14-16-29(21-32(27)46(4,5)31(26)20-28)43(3)18-6-7-30(44)17-12-24-8-10-25(11-9-24)22-45-35-33-34(39-23-38-33)40-36(37)41-35;1-23(2)18-10-8-16-13-17-9-11-19(24(3)12-6-7-22(25)26)15-21(17)27(4,5)20(16)14-18;14-5-8-1-3-9(4-2-8)6-20-12-10-11(17-7-16-10)18-13(15)19-12;2*3-2(4,5)1(6)7/h8-11,13-16,19-21,23H,6-7,12,17-18,22H2,1-5H3,(H3,37,38,39,40,41);8-11,13-15H,6-7,12H2,1-5H3;1-4,7H,5-6,14H2,(H3,15,16,17,18,19);2*(H,6,7)/q+1;;;;/p-1
InChIKeyNTIRTYJXKFEIHW-UHFFFAOYSA-M
XLogP7.61
TPSA352.57 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds20
Heavy Atoms107
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001510.76
LogP ≤ 57.61
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_quin_methide(10)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;[7-[[6-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-4-oxohexyl]-methylamino]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium;[7-[3-carboxypropyl(methyl)amino]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium;bis(2,2,2-trifluoroacetate) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;[7-[[6-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-4-oxohexyl]-methylamino]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium;[7-[3-carboxypropyl(methyl)amino]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium;bis(2,2,2-trifluoroacetate)?
The IUPAC name of 6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;[7-[[6-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-4-oxohexyl]-methylamino]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium;[7-[3-carboxypropyl(methyl)amino]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium;bis(2,2,2-trifluoroacetate) (CID 158439460) is 6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;[7-[[6-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-4-oxohexyl]-methylamino]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium;[7-[3-carboxypropyl(methyl)amino]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium;bis(2,2,2-trifluoroacetate).
What is the SMILES notation for 6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;[7-[[6-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-4-oxohexyl]-methylamino]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium;[7-[3-carboxypropyl(methyl)amino]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium;bis(2,2,2-trifluoroacetate)?
The canonical SMILES for 6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;[7-[[6-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-4-oxohexyl]-methylamino]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium;[7-[3-carboxypropyl(methyl)amino]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium;bis(2,2,2-trifluoroacetate) is CN(CCCC(=O)CCc1ccc(COc2nc(N)nc3nc[nH]c23)cc1)c1ccc2c(c1)[Si](C)(C)C1=CC(=[N+](C)C)C=CC1=C2.CN(CCCC(=O)O)c1ccc2c(c1)[Si](C)(C)C1=CC(=[N+](C)C)C=CC1=C2.NCc1ccc(COc2nc(N)nc3nc[nH]c23)cc1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.
What is the InChIKey of 6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;[7-[[6-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-4-oxohexyl]-methylamino]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium;[7-[3-carboxypropyl(methyl)amino]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium;bis(2,2,2-trifluoroacetate)?
The InChIKey is NTIRTYJXKFEIHW-UHFFFAOYSA-M. The full InChI is InChI=1S/C36H42N7O2Si.C22H28N2O2Si.C13H14N6O.2C2HF3O2/c1-42(2)28-15-13-26-19-27-14-16-29(21-32(27)46(4,5)31(26)20-28)43(3)18-6-7-30(44)17-12-24-8-10-25(11-9-24)22-45-35-33-34(39-23-38-33)40-36(37)41-35;1-23(2)18-10-8-16-13-17-9-11-19(24(3)12-6-7-22(25)26)15-21(17)27(4,5)20(16)14-18;14-5-8-1-3-9(4-2-8)6-20-12-10-11(17-7-16-10)18-13(15)19-12;2*3-2(4,5)1(6)7/h8-11,13-16,19-21,23H,6-7,12,17-18,22H2,1-5H3,(H3,37,38,39,40,41);8-11,13-15H,6-7,12H2,1-5H3;1-4,7H,5-6,14H2,(H3,15,16,17,18,19);2*(H,6,7)/q+1;;;;/p-1.
What are the key properties of 6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;[7-[[6-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-4-oxohexyl]-methylamino]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium;[7-[3-carboxypropyl(methyl)amino]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium;bis(2,2,2-trifluoroacetate)?
6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;[7-[[6-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-4-oxohexyl]-methylamino]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium;[7-[3-carboxypropyl(methyl)amino]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium;bis(2,2,2-trifluoroacetate) has a molecular weight of 1510.76 g/mol, XLogP of 7.61, 20 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;[7-[[6-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-4-oxohexyl]-methylamino]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium;[7-[3-carboxypropyl(methyl)amino]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium;bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 158439460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).