4-propan-2-yl-10-(2-propan-2-yl-3H-benzo[e]benzimidazol-7-yl)-3,14,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene;4-propan-2-yl-10-(2-propan-2-yl-3H-benzo[e]benzimidazol-7-yl)-3,15,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene;4-propan-2-yl-10-(2-propan-2-yl-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl)-3,14,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene;4-propan-2-yl-10-(2-propan-2-yl-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl)-3,15,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene;2-propan-2-yl-7-(4-propan-2-yl-3,14,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaen-10-yl)-3,4-dihydrochromeno[3,4-d]imidazole;2-propan-2-yl-7-(4-propan-2-yl-3,15,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaen-10-yl)-3,4-dihydrochromeno[3,4-d]imidazole

C184H166N30O2 — CID 160512578

IUPAC4-propan-2-yl-10-(2-propan-2-yl-3H-benzo[e]benzimidazol-7-yl)-3,14,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene;4-propan-2-yl-10-(2-propan-2-yl-3H-benzo[e]benzimidazol-7-yl)-3,15,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene;4-propan-2-yl-10-(2-propan-2-yl-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl)-3,14,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene;4-propan-2-yl-10-(2-propan-2-yl-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl)-3,15,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene;2-propan-2-yl-7-(4-propan-2-yl-3,14,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaen-10-yl)-3,4-dihydrochromeno[3,4-d]imidazole;2-propan-2-yl-7-(4-propan-2-yl-3,15,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaen-10-yl)-3,4-dihydrochromeno[3,4-d]imidazole
SMILESCC(C)C1=Nc2c(c3ccc(-c4ccc5c(c4)CCc4[nH]c(C(C)C)nc4-5)cc3c3cncnc23)C1.CC(C)C1=Nc2c(c3ccc(-c4ccc5c(c4)CCc4[nH]c(C(C)C)nc4-5)cc3c3nccnc23)C1.CC(C)C1=Nc2c(c3ccc(-c4ccc5c(c4)OCc4[nH]c(C(C)C)nc4-5)cc3c3cncnc23)C1.CC(C)C1=Nc2c(c3ccc(-c4ccc5c(c4)OCc4[nH]c(C(C)C)nc4-5)cc3c3nccnc23)C1.CC(C)C1=Nc2c(c3ccc(-c4ccc5c(ccc6[nH]c(C(C)C)nc65)c4)cc3c3cncnc23)C1.CC(C)C1=Nc2c(c3ccc(-c4ccc5c(ccc6[nH]c(C(C)C)nc65)c4)cc3c3nccnc23)C1
InChIInChI=1S/C31H29N5.C31H27N5.C31H29N5.C31H27N5.2C30H27N5O/c2*1-16(2)27-13-24-22-9-6-19(12-23(22)25-14-32-15-33-29(25)30(24)34-27)18-5-8-21-20(11-18)7-10-26-28(21)36-31(35-26)17(3)4;2*1-16(2)26-15-24-22-9-6-19(14-23(22)28-30(29(24)34-26)33-12-11-32-28)18-5-8-21-20(13-18)7-10-25-27(21)36-31(35-25)17(3)4;1-15(2)24-11-22-19-7-5-17(9-21(19)23-12-31-14-32-28(23)29(22)33-24)18-6-8-20-26(10-18)36-13-25-27(20)35-30(34-25)16(3)4;1-15(2)23-13-22-19-7-5-17(11-21(19)27-29(28(22)33-23)32-10-9-31-27)18-6-8-20-25(12-18)36-14-24-26(20)35-30(34-24)16(3)4/h5-6,8-9,11-12,14-17H,7,10,13H2,1-4H3,(H,35,36);5-12,14-17H,13H2,1-4H3,(H,35,36);5-6,8-9,11-14,16-17H,7,10,15H2,1-4H3,(H,35,36);5-14,16-17H,15H2,1-4H3,(H,35,36);5-10,12,14-16H,11,13H2,1-4H3,(H,34,35);5-12,15-16H,13-14H2,1-4H3,(H,34,35)
InChIKeyQTFVRESSZSVNPE-UHFFFAOYSA-N
MW2829.56 g/mol
LogP44.75
Rot. Bonds18

About 4-propan-2-yl-10-(2-propan-2-yl-3H-benzo[e]benzimidazol-7-yl)-3,14,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene;4-propan-2-yl-10-(2-propan-2-yl-3H-benzo[e]benzimidazol-7-yl)-3,15,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene;4-propan-2-yl-10-(2-propan-2-yl-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl)-3,14,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene;4-propan-2-yl-10-(2-propan-2-yl-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl)-3,15,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene;2-propan-2-yl-7-(4-propan-2-yl-3,14,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaen-10-yl)-3,4-dihydrochromeno[3,4-d]imidazole;2-propan-2-yl-7-(4-propan-2-yl-3,15,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaen-10-yl)-3,4-dihydrochromeno[3,4-d]imidazole

4-propan-2-yl-10-(2-propan-2-yl-3H-benzo[e]benzimidazol-7-yl)-3,14,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene;4-propan-2-yl-10-(2-propan-2-yl-3H-benzo[e]benzimidazol-7-yl)-3,15,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene;4-propan-2-yl-10-(2-propan-2-yl-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl)-3,14,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene;4-propan-2-yl-10-(2-propan-2-yl-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl)-3,15,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene;2-propan-2-yl-7-(4-propan-2-yl-3,14,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaen-10-yl)-3,4-dihydrochromeno[3,4-d]imidazole;2-propan-2-yl-7-(4-propan-2-yl-3,15,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaen-10-yl)-3,4-dihydrochromeno[3,4-d]imidazole (PubChem CID 160512578) has the molecular formula C184H166N30O2 and a molecular weight of 2829.56 g/mol. Its IUPAC name is 4-propan-2-yl-10-(2-propan-2-yl-3H-benzo[e]benzimidazol-7-yl)-3,14,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene;4-propan-2-yl-10-(2-propan-2-yl-3H-benzo[e]benzimidazol-7-yl)-3,15,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene;4-propan-2-yl-10-(2-propan-2-yl-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl)-3,14,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene;4-propan-2-yl-10-(2-propan-2-yl-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl)-3,15,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene;2-propan-2-yl-7-(4-propan-2-yl-3,14,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaen-10-yl)-3,4-dihydrochromeno[3,4-d]imidazole;2-propan-2-yl-7-(4-propan-2-yl-3,15,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaen-10-yl)-3,4-dihydrochromeno[3,4-d]imidazole.

Molecular Properties

Compound Name4-propan-2-yl-10-(2-propan-2-yl-3H-benzo[e]benzimidazol-7-yl)-3,14,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene;4-propan-2-yl-10-(2-propan-2-yl-3H-benzo[e]benzimidazol-7-yl)-3,15,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene;4-propan-2-yl-10-(2-propan-2-yl-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl)-3,14,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene;4-propan-2-yl-10-(2-propan-2-yl-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl)-3,15,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene;2-propan-2-yl-7-(4-propan-2-yl-3,14,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaen-10-yl)-3,4-dihydrochromeno[3,4-d]imidazole;2-propan-2-yl-7-(4-propan-2-yl-3,15,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaen-10-yl)-3,4-dihydrochromeno[3,4-d]imidazole
PubChem CID160512578
Molecular FormulaC184H166N30O2
Molecular Weight2829.56 g/mol
Exact Mass2827.38
IUPAC Name4-propan-2-yl-10-(2-propan-2-yl-3H-benzo[e]benzimidazol-7-yl)-3,14,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene;4-propan-2-yl-10-(2-propan-2-yl-3H-benzo[e]benzimidazol-7-yl)-3,15,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene;4-propan-2-yl-10-(2-propan-2-yl-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl)-3,14,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene;4-propan-2-yl-10-(2-propan-2-yl-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl)-3,15,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene;2-propan-2-yl-7-(4-propan-2-yl-3,14,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaen-10-yl)-3,4-dihydrochromeno[3,4-d]imidazole;2-propan-2-yl-7-(4-propan-2-yl-3,15,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaen-10-yl)-3,4-dihydrochromeno[3,4-d]imidazole
SMILESCC(C)C1=Nc2c(c3ccc(-c4ccc5c(c4)CCc4[nH]c(C(C)C)nc4-5)cc3c3cncnc23)C1.CC(C)C1=Nc2c(c3ccc(-c4ccc5c(c4)CCc4[nH]c(C(C)C)nc4-5)cc3c3nccnc23)C1.CC(C)C1=Nc2c(c3ccc(-c4ccc5c(c4)OCc4[nH]c(C(C)C)nc4-5)cc3c3cncnc23)C1.CC(C)C1=Nc2c(c3ccc(-c4ccc5c(c4)OCc4[nH]c(C(C)C)nc4-5)cc3c3nccnc23)C1.CC(C)C1=Nc2c(c3ccc(-c4ccc5c(ccc6[nH]c(C(C)C)nc65)c4)cc3c3cncnc23)C1.CC(C)C1=Nc2c(c3ccc(-c4ccc5c(ccc6[nH]c(C(C)C)nc65)c4)cc3c3nccnc23)C1
InChIInChI=1S/C31H29N5.C31H27N5.C31H29N5.C31H27N5.2C30H27N5O/c2*1-16(2)27-13-24-22-9-6-19(12-23(22)25-14-32-15-33-29(25)30(24)34-27)18-5-8-21-20(11-18)7-10-26-28(21)36-31(35-26)17(3)4;2*1-16(2)26-15-24-22-9-6-19(14-23(22)28-30(29(24)34-26)33-12-11-32-28)18-5-8-21-20(13-18)7-10-25-27(21)36-31(35-25)17(3)4;1-15(2)24-11-22-19-7-5-17(9-21(19)23-12-31-14-32-28(23)29(22)33-24)18-6-8-20-26(10-18)36-13-25-27(20)35-30(34-25)16(3)4;1-15(2)23-13-22-19-7-5-17(11-21(19)27-29(28(22)33-23)32-10-9-31-27)18-6-8-20-25(12-18)36-14-24-26(20)35-30(34-24)16(3)4/h5-6,8-9,11-12,14-17H,7,10,13H2,1-4H3,(H,35,36);5-12,14-17H,13H2,1-4H3,(H,35,36);5-6,8-9,11-14,16-17H,7,10,15H2,1-4H3,(H,35,36);5-14,16-17H,15H2,1-4H3,(H,35,36);5-10,12,14-16H,11,13H2,1-4H3,(H,34,35);5-12,15-16H,13-14H2,1-4H3,(H,34,35)
InChIKeyQTFVRESSZSVNPE-UHFFFAOYSA-N
XLogP44.75
TPSA419.38 Ų
H-Bond Donors6
H-Bond Acceptors26
Rotatable Bonds18
Heavy Atoms216
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002829.56
LogP ≤ 544.75
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4-propan-2-yl-10-(2-propan-2-yl-3H-benzo[e]benzimidazol-7-yl)-3,14,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene;4-propan-2-yl-10-(2-propan-2-yl-3H-benzo[e]benzimidazol-7-yl)-3,15,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene;4-propan-2-yl-10-(2-propan-2-yl-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl)-3,14,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene;4-propan-2-yl-10-(2-propan-2-yl-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl)-3,15,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene;2-propan-2-yl-7-(4-propan-2-yl-3,14,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaen-10-yl)-3,4-dihydrochromeno[3,4-d]imidazole;2-propan-2-yl-7-(4-propan-2-yl-3,15,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaen-10-yl)-3,4-dihydrochromeno[3,4-d]imidazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yl-10-(2-propan-2-yl-3H-benzo[e]benzimidazol-7-yl)-3,14,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene;4-propan-2-yl-10-(2-propan-2-yl-3H-benzo[e]benzimidazol-7-yl)-3,15,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene;4-propan-2-yl-10-(2-propan-2-yl-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl)-3,14,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene;4-propan-2-yl-10-(2-propan-2-yl-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl)-3,15,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene;2-propan-2-yl-7-(4-propan-2-yl-3,14,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaen-10-yl)-3,4-dihydrochromeno[3,4-d]imidazole;2-propan-2-yl-7-(4-propan-2-yl-3,15,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaen-10-yl)-3,4-dihydrochromeno[3,4-d]imidazole?
The IUPAC name of 4-propan-2-yl-10-(2-propan-2-yl-3H-benzo[e]benzimidazol-7-yl)-3,14,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene;4-propan-2-yl-10-(2-propan-2-yl-3H-benzo[e]benzimidazol-7-yl)-3,15,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene;4-propan-2-yl-10-(2-propan-2-yl-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl)-3,14,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene;4-propan-2-yl-10-(2-propan-2-yl-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl)-3,15,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene;2-propan-2-yl-7-(4-propan-2-yl-3,14,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaen-10-yl)-3,4-dihydrochromeno[3,4-d]imidazole;2-propan-2-yl-7-(4-propan-2-yl-3,15,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaen-10-yl)-3,4-dihydrochromeno[3,4-d]imidazole (CID 160512578) is 4-propan-2-yl-10-(2-propan-2-yl-3H-benzo[e]benzimidazol-7-yl)-3,14,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene;4-propan-2-yl-10-(2-propan-2-yl-3H-benzo[e]benzimidazol-7-yl)-3,15,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene;4-propan-2-yl-10-(2-propan-2-yl-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl)-3,14,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene;4-propan-2-yl-10-(2-propan-2-yl-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl)-3,15,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene;2-propan-2-yl-7-(4-propan-2-yl-3,14,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaen-10-yl)-3,4-dihydrochromeno[3,4-d]imidazole;2-propan-2-yl-7-(4-propan-2-yl-3,15,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaen-10-yl)-3,4-dihydrochromeno[3,4-d]imidazole.
What is the SMILES notation for 4-propan-2-yl-10-(2-propan-2-yl-3H-benzo[e]benzimidazol-7-yl)-3,14,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene;4-propan-2-yl-10-(2-propan-2-yl-3H-benzo[e]benzimidazol-7-yl)-3,15,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene;4-propan-2-yl-10-(2-propan-2-yl-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl)-3,14,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene;4-propan-2-yl-10-(2-propan-2-yl-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl)-3,15,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene;2-propan-2-yl-7-(4-propan-2-yl-3,14,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaen-10-yl)-3,4-dihydrochromeno[3,4-d]imidazole;2-propan-2-yl-7-(4-propan-2-yl-3,15,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaen-10-yl)-3,4-dihydrochromeno[3,4-d]imidazole?
The canonical SMILES for 4-propan-2-yl-10-(2-propan-2-yl-3H-benzo[e]benzimidazol-7-yl)-3,14,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene;4-propan-2-yl-10-(2-propan-2-yl-3H-benzo[e]benzimidazol-7-yl)-3,15,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene;4-propan-2-yl-10-(2-propan-2-yl-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl)-3,14,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene;4-propan-2-yl-10-(2-propan-2-yl-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl)-3,15,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene;2-propan-2-yl-7-(4-propan-2-yl-3,14,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaen-10-yl)-3,4-dihydrochromeno[3,4-d]imidazole;2-propan-2-yl-7-(4-propan-2-yl-3,15,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaen-10-yl)-3,4-dihydrochromeno[3,4-d]imidazole is CC(C)C1=Nc2c(c3ccc(-c4ccc5c(c4)CCc4[nH]c(C(C)C)nc4-5)cc3c3cncnc23)C1.CC(C)C1=Nc2c(c3ccc(-c4ccc5c(c4)CCc4[nH]c(C(C)C)nc4-5)cc3c3nccnc23)C1.CC(C)C1=Nc2c(c3ccc(-c4ccc5c(c4)OCc4[nH]c(C(C)C)nc4-5)cc3c3cncnc23)C1.CC(C)C1=Nc2c(c3ccc(-c4ccc5c(c4)OCc4[nH]c(C(C)C)nc4-5)cc3c3nccnc23)C1.CC(C)C1=Nc2c(c3ccc(-c4ccc5c(ccc6[nH]c(C(C)C)nc65)c4)cc3c3cncnc23)C1.CC(C)C1=Nc2c(c3ccc(-c4ccc5c(ccc6[nH]c(C(C)C)nc65)c4)cc3c3nccnc23)C1.
What is the InChIKey of 4-propan-2-yl-10-(2-propan-2-yl-3H-benzo[e]benzimidazol-7-yl)-3,14,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene;4-propan-2-yl-10-(2-propan-2-yl-3H-benzo[e]benzimidazol-7-yl)-3,15,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene;4-propan-2-yl-10-(2-propan-2-yl-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl)-3,14,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene;4-propan-2-yl-10-(2-propan-2-yl-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl)-3,15,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene;2-propan-2-yl-7-(4-propan-2-yl-3,14,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaen-10-yl)-3,4-dihydrochromeno[3,4-d]imidazole;2-propan-2-yl-7-(4-propan-2-yl-3,15,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaen-10-yl)-3,4-dihydrochromeno[3,4-d]imidazole?
The InChIKey is QTFVRESSZSVNPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N5.C31H27N5.C31H29N5.C31H27N5.2C30H27N5O/c2*1-16(2)27-13-24-22-9-6-19(12-23(22)25-14-32-15-33-29(25)30(24)34-27)18-5-8-21-20(11-18)7-10-26-28(21)36-31(35-26)17(3)4;2*1-16(2)26-15-24-22-9-6-19(14-23(22)28-30(29(24)34-26)33-12-11-32-28)18-5-8-21-20(13-18)7-10-25-27(21)36-31(35-25)17(3)4;1-15(2)24-11-22-19-7-5-17(9-21(19)23-12-31-14-32-28(23)29(22)33-24)18-6-8-20-26(10-18)36-13-25-27(20)35-30(34-25)16(3)4;1-15(2)23-13-22-19-7-5-17(11-21(19)27-29(28(22)33-23)32-10-9-31-27)18-6-8-20-25(12-18)36-14-24-26(20)35-30(34-24)16(3)4/h5-6,8-9,11-12,14-17H,7,10,13H2,1-4H3,(H,35,36);5-12,14-17H,13H2,1-4H3,(H,35,36);5-6,8-9,11-14,16-17H,7,10,15H2,1-4H3,(H,35,36);5-14,16-17H,15H2,1-4H3,(H,35,36);5-10,12,14-16H,11,13H2,1-4H3,(H,34,35);5-12,15-16H,13-14H2,1-4H3,(H,34,35).
What are the key properties of 4-propan-2-yl-10-(2-propan-2-yl-3H-benzo[e]benzimidazol-7-yl)-3,14,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene;4-propan-2-yl-10-(2-propan-2-yl-3H-benzo[e]benzimidazol-7-yl)-3,15,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene;4-propan-2-yl-10-(2-propan-2-yl-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl)-3,14,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene;4-propan-2-yl-10-(2-propan-2-yl-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl)-3,15,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene;2-propan-2-yl-7-(4-propan-2-yl-3,14,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaen-10-yl)-3,4-dihydrochromeno[3,4-d]imidazole;2-propan-2-yl-7-(4-propan-2-yl-3,15,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaen-10-yl)-3,4-dihydrochromeno[3,4-d]imidazole?
4-propan-2-yl-10-(2-propan-2-yl-3H-benzo[e]benzimidazol-7-yl)-3,14,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene;4-propan-2-yl-10-(2-propan-2-yl-3H-benzo[e]benzimidazol-7-yl)-3,15,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene;4-propan-2-yl-10-(2-propan-2-yl-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl)-3,14,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene;4-propan-2-yl-10-(2-propan-2-yl-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl)-3,15,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene;2-propan-2-yl-7-(4-propan-2-yl-3,14,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaen-10-yl)-3,4-dihydrochromeno[3,4-d]imidazole;2-propan-2-yl-7-(4-propan-2-yl-3,15,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaen-10-yl)-3,4-dihydrochromeno[3,4-d]imidazole has a molecular weight of 2829.56 g/mol, XLogP of 44.75, 18 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-10-(2-propan-2-yl-3H-benzo[e]benzimidazol-7-yl)-3,14,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene;4-propan-2-yl-10-(2-propan-2-yl-3H-benzo[e]benzimidazol-7-yl)-3,15,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene;4-propan-2-yl-10-(2-propan-2-yl-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl)-3,14,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene;4-propan-2-yl-10-(2-propan-2-yl-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl)-3,15,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene;2-propan-2-yl-7-(4-propan-2-yl-3,14,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaen-10-yl)-3,4-dihydrochromeno[3,4-d]imidazole;2-propan-2-yl-7-(4-propan-2-yl-3,15,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaen-10-yl)-3,4-dihydrochromeno[3,4-d]imidazole is sourced from PubChem (CID 160512578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).