4-propan-2-yl-15-(2-propan-2-yl-4,5-dihydro-1H-naphtho[2,1-e]benzimidazol-7-yl)-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaene;2-propan-2-yl-8-(4-propan-2-yl-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-3H-[1]benzothiolo[2,3-e]benzimidazole;2-propan-2-yl-7-(4-propan-2-yl-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-3H-[1]benzothiolo[3,2-f]indole;2-propan-2-yl-7-(4-propan-2-yl-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-1,5-dihydroisochromeno[3,4-e]benzimidazole

C132H111N23OS2 — CID 160585049

About 4-propan-2-yl-15-(2-propan-2-yl-4,5-dihydro-1H-naphtho[2,1-e]benzimidazol-7-yl)-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaene;2-propan-2-yl-8-(4-propan-2-yl-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-3H-[1]benzothiolo[2,3-e]benzimidazole;2-propan-2-yl-7-(4-propan-2-yl-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-3H-[1]benzothiolo[3,2-f]indole;2-propan-2-yl-7-(4-propan-2-yl-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-1,5-dihydroisochromeno[3,4-e]benzimidazole

4-propan-2-yl-15-(2-propan-2-yl-4,5-dihydro-1H-naphtho[2,1-e]benzimidazol-7-yl)-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaene;2-propan-2-yl-8-(4-propan-2-yl-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-3H-[1]benzothiolo[2,3-e]benzimidazole;2-propan-2-yl-7-(4-propan-2-yl-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-3H-[1]benzothiolo[3,2-f]indole;2-propan-2-yl-7-(4-propan-2-yl-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-1,5-dihydroisochromeno[3,4-e]benzimidazole (PubChem CID 160585049) has the molecular formula C132H111N23OS2 and a molecular weight of 2099.63 g/mol. Its IUPAC name is 4-propan-2-yl-15-(2-propan-2-yl-4,5-dihydro-1H-naphtho[2,1-e]benzimidazol-7-yl)-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaene;2-propan-2-yl-8-(4-propan-2-yl-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-3H-[1]benzothiolo[2,3-e]benzimidazole;2-propan-2-yl-7-(4-propan-2-yl-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-3H-[1]benzothiolo[3,2-f]indole;2-propan-2-yl-7-(4-propan-2-yl-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-1,5-dihydroisochromeno[3,4-e]benzimidazole.

Molecular Properties

• Compound Name: 4-propan-2-yl-15-(2-propan-2-yl-4,5-dihydro-1H-naphtho[2,1-e]benzimidazol-7-yl)-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaene;2-propan-2-yl-8-(4-propan-2-yl-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-3H-[1]benzothiolo[2,3-e]benzimidazole;2-propan-2-yl-7-(4-propan-2-yl-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-3H-[1]benzothiolo[3,2-f]indole;2-propan-2-yl-7-(4-propan-2-yl-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-1,5-dihydroisochromeno[3,4-e]benzimidazole
• PubChem CID: 160585049
• Molecular Formula: C132H111N23OS2
• Molecular Weight: 2099.63 g/mol
• Exact Mass: 2097.88
• IUPAC Name: 4-propan-2-yl-15-(2-propan-2-yl-4,5-dihydro-1H-naphtho[2,1-e]benzimidazol-7-yl)-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaene;2-propan-2-yl-8-(4-propan-2-yl-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-3H-[1]benzothiolo[2,3-e]benzimidazole;2-propan-2-yl-7-(4-propan-2-yl-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-3H-[1]benzothiolo[3,2-f]indole;2-propan-2-yl-7-(4-propan-2-yl-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-1,5-dihydroisochromeno[3,4-e]benzimidazole
• SMILES: CC(C)C1=Nc2cc3sc4cc(-c5ccc6c(c5)c5nccnc5c5[nH]c(C(C)C)nc65)ccc4c3cc2C1.CC(C)c1nc2c(ccc3c4ccc(-c5ccc6c(c5)c5nccnc5c5[nH]c(C(C)C)nc65)cc4sc32)[nH]1.CC(C)c1nc2c3c(ccc2[nH]1)-c1ccc(-c2ccc4c(c2)c2nccnc2c2[nH]c(C(C)C)nc42)cc1CC3.CC(C)c1nc2c3c(ccc2[nH]1)-c1ccc(-c2ccc4c(c2)c2nccnc2c2[nH]c(C(C)C)nc42)cc1CO3
• InChI: InChI=1S/C34H30N6.C33H28N6O.C33H27N5S.C32H26N6S/c1-17(2)33-37-27-12-11-23-22-8-5-19(15-21(22)7-10-24(23)28(27)38-33)20-6-9-25-26(16-20)29-31(36-14-13-35-29)32-30(25)39-34(40-32)18(3)4;1-16(2)32-36-25-10-9-23-21-7-5-18(13-20(21)15-40-31(23)28(25)38-32)19-6-8-22-24(14-19)26-29(35-12-11-34-26)30-27(22)37-33(39-30)17(3)4;1-16(2)25-13-20-12-23-21-7-5-19(14-27(21)39-28(23)15-26(20)36-25)18-6-8-22-24(11-18)29-31(35-10-9-34-29)32-30(22)37-33(38-32)17(3)4;1-15(2)31-35-23-10-9-21-19-7-5-18(14-24(19)39-30(21)27(23)37-31)17-6-8-20-22(13-17)25-28(34-12-11-33-25)29-26(20)36-32(38-29)16(3)4/h5-6,8-9,11-18H,7,10H2,1-4H3,(H,37,38)(H,39,40);5-14,16-17H,15H2,1-4H3,(H,36,38)(H,37,39);5-12,14-17H,13H2,1-4H3,(H,37,38);5-16H,1-4H3,(H,35,37)(H,36,38)
• InChIKey: RCHBOEMJRYYJLG-UHFFFAOYSA-N
• XLogP: 34.14
• TPSA: 325.47 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 12
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2099.63
LogP ≤ 5	34.14
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yl-15-(2-propan-2-yl-4,5-dihydro-1H-naphtho[2,1-e]benzimidazol-7-yl)-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaene;2-propan-2-yl-8-(4-propan-2-yl-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-3H-[1]benzothiolo[2,3-e]benzimidazole;2-propan-2-yl-7-(4-propan-2-yl-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-3H-[1]benzothiolo[3,2-f]indole;2-propan-2-yl-7-(4-propan-2-yl-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-1,5-dihydroisochromeno[3,4-e]benzimidazole?

The IUPAC name of 4-propan-2-yl-15-(2-propan-2-yl-4,5-dihydro-1H-naphtho[2,1-e]benzimidazol-7-yl)-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaene;2-propan-2-yl-8-(4-propan-2-yl-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-3H-[1]benzothiolo[2,3-e]benzimidazole;2-propan-2-yl-7-(4-propan-2-yl-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-3H-[1]benzothiolo[3,2-f]indole;2-propan-2-yl-7-(4-propan-2-yl-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-1,5-dihydroisochromeno[3,4-e]benzimidazole (CID 160585049) is 4-propan-2-yl-15-(2-propan-2-yl-4,5-dihydro-1H-naphtho[2,1-e]benzimidazol-7-yl)-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaene;2-propan-2-yl-8-(4-propan-2-yl-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-3H-[1]benzothiolo[2,3-e]benzimidazole;2-propan-2-yl-7-(4-propan-2-yl-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-3H-[1]benzothiolo[3,2-f]indole;2-propan-2-yl-7-(4-propan-2-yl-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-1,5-dihydroisochromeno[3,4-e]benzimidazole.

What is the SMILES notation for 4-propan-2-yl-15-(2-propan-2-yl-4,5-dihydro-1H-naphtho[2,1-e]benzimidazol-7-yl)-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaene;2-propan-2-yl-8-(4-propan-2-yl-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-3H-[1]benzothiolo[2,3-e]benzimidazole;2-propan-2-yl-7-(4-propan-2-yl-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-3H-[1]benzothiolo[3,2-f]indole;2-propan-2-yl-7-(4-propan-2-yl-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-1,5-dihydroisochromeno[3,4-e]benzimidazole?

The canonical SMILES for 4-propan-2-yl-15-(2-propan-2-yl-4,5-dihydro-1H-naphtho[2,1-e]benzimidazol-7-yl)-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaene;2-propan-2-yl-8-(4-propan-2-yl-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-3H-[1]benzothiolo[2,3-e]benzimidazole;2-propan-2-yl-7-(4-propan-2-yl-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-3H-[1]benzothiolo[3,2-f]indole;2-propan-2-yl-7-(4-propan-2-yl-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-1,5-dihydroisochromeno[3,4-e]benzimidazole is CC(C)C1=Nc2cc3sc4cc(-c5ccc6c(c5)c5nccnc5c5[nH]c(C(C)C)nc65)ccc4c3cc2C1.CC(C)c1nc2c(ccc3c4ccc(-c5ccc6c(c5)c5nccnc5c5[nH]c(C(C)C)nc65)cc4sc32)[nH]1.CC(C)c1nc2c3c(ccc2[nH]1)-c1ccc(-c2ccc4c(c2)c2nccnc2c2[nH]c(C(C)C)nc42)cc1CC3.CC(C)c1nc2c3c(ccc2[nH]1)-c1ccc(-c2ccc4c(c2)c2nccnc2c2[nH]c(C(C)C)nc42)cc1CO3.

What is the InChIKey of 4-propan-2-yl-15-(2-propan-2-yl-4,5-dihydro-1H-naphtho[2,1-e]benzimidazol-7-yl)-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaene;2-propan-2-yl-8-(4-propan-2-yl-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-3H-[1]benzothiolo[2,3-e]benzimidazole;2-propan-2-yl-7-(4-propan-2-yl-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-3H-[1]benzothiolo[3,2-f]indole;2-propan-2-yl-7-(4-propan-2-yl-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-1,5-dihydroisochromeno[3,4-e]benzimidazole?

The InChIKey is RCHBOEMJRYYJLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30N6.C33H28N6O.C33H27N5S.C32H26N6S/c1-17(2)33-37-27-12-11-23-22-8-5-19(15-21(22)7-10-24(23)28(27)38-33)20-6-9-25-26(16-20)29-31(36-14-13-35-29)32-30(25)39-34(40-32)18(3)4;1-16(2)32-36-25-10-9-23-21-7-5-18(13-20(21)15-40-31(23)28(25)38-32)19-6-8-22-24(14-19)26-29(35-12-11-34-26)30-27(22)37-33(39-30)17(3)4;1-16(2)25-13-20-12-23-21-7-5-19(14-27(21)39-28(23)15-26(20)36-25)18-6-8-22-24(11-18)29-31(35-10-9-34-29)32-30(22)37-33(38-32)17(3)4;1-15(2)31-35-23-10-9-21-19-7-5-18(14-24(19)39-30(21)27(23)37-31)17-6-8-20-22(13-17)25-28(34-12-11-33-25)29-26(20)36-32(38-29)16(3)4/h5-6,8-9,11-18H,7,10H2,1-4H3,(H,37,38)(H,39,40);5-14,16-17H,15H2,1-4H3,(H,36,38)(H,37,39);5-12,14-17H,13H2,1-4H3,(H,37,38);5-16H,1-4H3,(H,35,37)(H,36,38).

What are the key properties of 4-propan-2-yl-15-(2-propan-2-yl-4,5-dihydro-1H-naphtho[2,1-e]benzimidazol-7-yl)-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaene;2-propan-2-yl-8-(4-propan-2-yl-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-3H-[1]benzothiolo[2,3-e]benzimidazole;2-propan-2-yl-7-(4-propan-2-yl-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-3H-[1]benzothiolo[3,2-f]indole;2-propan-2-yl-7-(4-propan-2-yl-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-1,5-dihydroisochromeno[3,4-e]benzimidazole?

4-propan-2-yl-15-(2-propan-2-yl-4,5-dihydro-1H-naphtho[2,1-e]benzimidazol-7-yl)-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaene;2-propan-2-yl-8-(4-propan-2-yl-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-3H-[1]benzothiolo[2,3-e]benzimidazole;2-propan-2-yl-7-(4-propan-2-yl-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-3H-[1]benzothiolo[3,2-f]indole;2-propan-2-yl-7-(4-propan-2-yl-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-1,5-dihydroisochromeno[3,4-e]benzimidazole has a molecular weight of 2099.63 g/mol, XLogP of 34.14, 12 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 4-propan-2-yl-15-(2-propan-2-yl-4,5-dihydro-1H-naphtho[2,1-e]benzimidazol-7-yl)-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaene;2-propan-2-yl-8-(4-propan-2-yl-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-3H-[1]benzothiolo[2,3-e]benzimidazole;2-propan-2-yl-7-(4-propan-2-yl-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-3H-[1]benzothiolo[3,2-f]indole;2-propan-2-yl-7-(4-propan-2-yl-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-1,5-dihydroisochromeno[3,4-e]benzimidazole is sourced from PubChem (CID 160585049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).