5-(1H-benzimidazol-2-yl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;5-(1,3-benzothiazol-2-yl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;5-(1,3-benzothiazol-2-yl)-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;6-(3,4-dimethoxyphenyl)-4,7-bis(4-ethoxyphenyl)-[1,2,5]thiadiazolo[3,4-c]pyridine;(2E)-2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;2-N,2-N,4-N,4-N,6-N,6-N,8-N,8-N-octakis-phenylpyrimido[5,4-d]pyrimidine-2,4,6,8-tetramine

C172H147N21O11S3 — CID 158886284

About 5-(1H-benzimidazol-2-yl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;5-(1,3-benzothiazol-2-yl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;5-(1,3-benzothiazol-2-yl)-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;6-(3,4-dimethoxyphenyl)-4,7-bis(4-ethoxyphenyl)-[1,2,5]thiadiazolo[3,4-c]pyridine;(2E)-2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;2-N,2-N,4-N,4-N,6-N,6-N,8-N,8-N-octakis-phenylpyrimido[5,4-d]pyrimidine-2,4,6,8-tetramine

5-(1H-benzimidazol-2-yl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;5-(1,3-benzothiazol-2-yl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;5-(1,3-benzothiazol-2-yl)-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;6-(3,4-dimethoxyphenyl)-4,7-bis(4-ethoxyphenyl)-[1,2,5]thiadiazolo[3,4-c]pyridine;(2E)-2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;2-N,2-N,4-N,4-N,6-N,6-N,8-N,8-N-octakis-phenylpyrimido[5,4-d]pyrimidine-2,4,6,8-tetramine (PubChem CID 158886284) has the molecular formula C172H147N21O11S3 and a molecular weight of 2780.40 g/mol. Its IUPAC name is 5-(1H-benzimidazol-2-yl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;5-(1,3-benzothiazol-2-yl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;5-(1,3-benzothiazol-2-yl)-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;6-(3,4-dimethoxyphenyl)-4,7-bis(4-ethoxyphenyl)-[1,2,5]thiadiazolo[3,4-c]pyridine;(2E)-2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;2-N,2-N,4-N,4-N,6-N,6-N,8-N,8-N-octakis-phenylpyrimido[5,4-d]pyrimidine-2,4,6,8-tetramine.

Molecular Properties

• Compound Name: 5-(1H-benzimidazol-2-yl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;5-(1,3-benzothiazol-2-yl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;5-(1,3-benzothiazol-2-yl)-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;6-(3,4-dimethoxyphenyl)-4,7-bis(4-ethoxyphenyl)-[1,2,5]thiadiazolo[3,4-c]pyridine;(2E)-2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;2-N,2-N,4-N,4-N,6-N,6-N,8-N,8-N-octakis-phenylpyrimido[5,4-d]pyrimidine-2,4,6,8-tetramine
• PubChem CID: 158886284
• Molecular Formula: C172H147N21O11S3
• Molecular Weight: 2780.40 g/mol
• Exact Mass: 2778.08
• IUPAC Name: 5-(1H-benzimidazol-2-yl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;5-(1,3-benzothiazol-2-yl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;5-(1,3-benzothiazol-2-yl)-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;6-(3,4-dimethoxyphenyl)-4,7-bis(4-ethoxyphenyl)-[1,2,5]thiadiazolo[3,4-c]pyridine;(2E)-2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;2-N,2-N,4-N,4-N,6-N,6-N,8-N,8-N-octakis-phenylpyrimido[5,4-d]pyrimidine-2,4,6,8-tetramine
• SMILES: CC1(C)CCN2CCC(C)(C)c3c2c1cc1cc(-c2nc4ccccc4s2)c(=O)oc31.CCOc1ccc(-c2nc(-c3ccc(OC)c(OC)c3)c(-c3ccc(OCC)cc3)c3nsnc23)cc1.O=c1oc2c3c4c(cc2cc1-c1nc2ccccc2[nH]1)CCCN4CCC3.O=c1oc2c3c4c(cc2cc1-c1nc2ccccc2s1)CCCN4CCC3.[C-]#[N+]/C(C#N)=C1\C=C(C)OC(/C=C/c2ccc(N(C)C)cc2)=C1.c1ccc(N(c2ccccc2)c2nc(N(c3ccccc3)c3ccccc3)c3nc(N(c4ccccc4)c4ccccc4)nc(N(c4ccccc4)c4ccccc4)c3n2)cc1
• InChI: InChI=1S/C54H40N8.C29H27N3O4S.C26H26N2O2S.C22H19N3O2.C22H18N2O2S.C19H17N3O/c1-9-25-41(26-10-1)59(42-27-11-2-12-28-42)51-49-50(56-53(57-51)61(45-33-17-5-18-34-45)46-35-19-6-20-36-46)52(60(43-29-13-3-14-30-43)44-31-15-4-16-32-44)58-54(55-49)62(47-37-21-7-22-38-47)48-39-23-8-24-40-48;1-5-35-21-12-7-18(8-13-21)25-26(20-11-16-23(33-3)24(17-20)34-4)30-27(29-28(25)31-37-32-29)19-9-14-22(15-10-19)36-6-2;1-25(2)9-11-28-12-10-26(3,4)20-21(28)17(25)14-15-13-16(24(29)30-22(15)20)23-27-18-7-5-6-8-19(18)31-23;26-22-16(21-23-17-7-1-2-8-18(17)24-21)12-14-11-13-5-3-9-25-10-4-6-15(19(13)25)20(14)27-22;25-22-16(21-23-17-7-1-2-8-18(17)27-21)12-14-11-13-5-3-9-24-10-4-6-15(19(13)24)20(14)26-22;1-14-11-16(19(13-20)21-2)12-18(23-14)10-7-15-5-8-17(9-6-15)22(3)4/h1-40H;7-17H,5-6H2,1-4H3;5-8,13-14H,9-12H2,1-4H3;1-2,7-8,11-12H,3-6,9-10H2,(H,23,24);1-2,7-8,11-12H,3-6,9-10H2;5-12H,1,3-4H3/b;;;;;10-7+,19-16+
• InChIKey: JDRBNRGSBXYNSE-ZMYPIOPNSA-N
• XLogP: 40.52
• TPSA: 335.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 33
• Rotatable Bonds: 27
• Heavy Atoms: 207
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2780.40
LogP ≤ 5	40.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(1H-benzimidazol-2-yl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;5-(1,3-benzothiazol-2-yl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;5-(1,3-benzothiazol-2-yl)-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;6-(3,4-dimethoxyphenyl)-4,7-bis(4-ethoxyphenyl)-[1,2,5]thiadiazolo[3,4-c]pyridine;(2E)-2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;2-N,2-N,4-N,4-N,6-N,6-N,8-N,8-N-octakis-phenylpyrimido[5,4-d]pyrimidine-2,4,6,8-tetramine?

The IUPAC name of 5-(1H-benzimidazol-2-yl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;5-(1,3-benzothiazol-2-yl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;5-(1,3-benzothiazol-2-yl)-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;6-(3,4-dimethoxyphenyl)-4,7-bis(4-ethoxyphenyl)-[1,2,5]thiadiazolo[3,4-c]pyridine;(2E)-2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;2-N,2-N,4-N,4-N,6-N,6-N,8-N,8-N-octakis-phenylpyrimido[5,4-d]pyrimidine-2,4,6,8-tetramine (CID 158886284) is 5-(1H-benzimidazol-2-yl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;5-(1,3-benzothiazol-2-yl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;5-(1,3-benzothiazol-2-yl)-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;6-(3,4-dimethoxyphenyl)-4,7-bis(4-ethoxyphenyl)-[1,2,5]thiadiazolo[3,4-c]pyridine;(2E)-2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;2-N,2-N,4-N,4-N,6-N,6-N,8-N,8-N-octakis-phenylpyrimido[5,4-d]pyrimidine-2,4,6,8-tetramine.

What is the SMILES notation for 5-(1H-benzimidazol-2-yl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;5-(1,3-benzothiazol-2-yl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;5-(1,3-benzothiazol-2-yl)-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;6-(3,4-dimethoxyphenyl)-4,7-bis(4-ethoxyphenyl)-[1,2,5]thiadiazolo[3,4-c]pyridine;(2E)-2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;2-N,2-N,4-N,4-N,6-N,6-N,8-N,8-N-octakis-phenylpyrimido[5,4-d]pyrimidine-2,4,6,8-tetramine?

The canonical SMILES for 5-(1H-benzimidazol-2-yl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;5-(1,3-benzothiazol-2-yl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;5-(1,3-benzothiazol-2-yl)-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;6-(3,4-dimethoxyphenyl)-4,7-bis(4-ethoxyphenyl)-[1,2,5]thiadiazolo[3,4-c]pyridine;(2E)-2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;2-N,2-N,4-N,4-N,6-N,6-N,8-N,8-N-octakis-phenylpyrimido[5,4-d]pyrimidine-2,4,6,8-tetramine is CC1(C)CCN2CCC(C)(C)c3c2c1cc1cc(-c2nc4ccccc4s2)c(=O)oc31.CCOc1ccc(-c2nc(-c3ccc(OC)c(OC)c3)c(-c3ccc(OCC)cc3)c3nsnc23)cc1.O=c1oc2c3c4c(cc2cc1-c1nc2ccccc2[nH]1)CCCN4CCC3.O=c1oc2c3c4c(cc2cc1-c1nc2ccccc2s1)CCCN4CCC3.[C-]#[N+]/C(C#N)=C1\C=C(C)OC(/C=C/c2ccc(N(C)C)cc2)=C1.c1ccc(N(c2ccccc2)c2nc(N(c3ccccc3)c3ccccc3)c3nc(N(c4ccccc4)c4ccccc4)nc(N(c4ccccc4)c4ccccc4)c3n2)cc1.

What is the InChIKey of 5-(1H-benzimidazol-2-yl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;5-(1,3-benzothiazol-2-yl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;5-(1,3-benzothiazol-2-yl)-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;6-(3,4-dimethoxyphenyl)-4,7-bis(4-ethoxyphenyl)-[1,2,5]thiadiazolo[3,4-c]pyridine;(2E)-2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;2-N,2-N,4-N,4-N,6-N,6-N,8-N,8-N-octakis-phenylpyrimido[5,4-d]pyrimidine-2,4,6,8-tetramine?

The InChIKey is JDRBNRGSBXYNSE-ZMYPIOPNSA-N. The full InChI is InChI=1S/C54H40N8.C29H27N3O4S.C26H26N2O2S.C22H19N3O2.C22H18N2O2S.C19H17N3O/c1-9-25-41(26-10-1)59(42-27-11-2-12-28-42)51-49-50(56-53(57-51)61(45-33-17-5-18-34-45)46-35-19-6-20-36-46)52(60(43-29-13-3-14-30-43)44-31-15-4-16-32-44)58-54(55-49)62(47-37-21-7-22-38-47)48-39-23-8-24-40-48;1-5-35-21-12-7-18(8-13-21)25-26(20-11-16-23(33-3)24(17-20)34-4)30-27(29-28(25)31-37-32-29)19-9-14-22(15-10-19)36-6-2;1-25(2)9-11-28-12-10-26(3,4)20-21(28)17(25)14-15-13-16(24(29)30-22(15)20)23-27-18-7-5-6-8-19(18)31-23;26-22-16(21-23-17-7-1-2-8-18(17)24-21)12-14-11-13-5-3-9-25-10-4-6-15(19(13)25)20(14)27-22;25-22-16(21-23-17-7-1-2-8-18(17)27-21)12-14-11-13-5-3-9-24-10-4-6-15(19(13)24)20(14)26-22;1-14-11-16(19(13-20)21-2)12-18(23-14)10-7-15-5-8-17(9-6-15)22(3)4/h1-40H;7-17H,5-6H2,1-4H3;5-8,13-14H,9-12H2,1-4H3;1-2,7-8,11-12H,3-6,9-10H2,(H,23,24);1-2,7-8,11-12H,3-6,9-10H2;5-12H,1,3-4H3/b;;;;;10-7+,19-16+.

What are the key properties of 5-(1H-benzimidazol-2-yl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;5-(1,3-benzothiazol-2-yl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;5-(1,3-benzothiazol-2-yl)-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;6-(3,4-dimethoxyphenyl)-4,7-bis(4-ethoxyphenyl)-[1,2,5]thiadiazolo[3,4-c]pyridine;(2E)-2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;2-N,2-N,4-N,4-N,6-N,6-N,8-N,8-N-octakis-phenylpyrimido[5,4-d]pyrimidine-2,4,6,8-tetramine?

5-(1H-benzimidazol-2-yl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;5-(1,3-benzothiazol-2-yl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;5-(1,3-benzothiazol-2-yl)-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;6-(3,4-dimethoxyphenyl)-4,7-bis(4-ethoxyphenyl)-[1,2,5]thiadiazolo[3,4-c]pyridine;(2E)-2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;2-N,2-N,4-N,4-N,6-N,6-N,8-N,8-N-octakis-phenylpyrimido[5,4-d]pyrimidine-2,4,6,8-tetramine has a molecular weight of 2780.40 g/mol, XLogP of 40.52, 27 rotatable bonds, 1 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1H-benzimidazol-2-yl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;5-(1,3-benzothiazol-2-yl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;5-(1,3-benzothiazol-2-yl)-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;6-(3,4-dimethoxyphenyl)-4,7-bis(4-ethoxyphenyl)-[1,2,5]thiadiazolo[3,4-c]pyridine;(2E)-2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;2-N,2-N,4-N,4-N,6-N,6-N,8-N,8-N-octakis-phenylpyrimido[5,4-d]pyrimidine-2,4,6,8-tetramine is sourced from PubChem (CID 158886284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).