2-ethyl-7-[4-[5-[7-(4-propan-2-yl-3,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)-4,5-dihydro-1H-naphtho[2,1-e]benzimidazol-2-yl]hexan-2-yl]-3,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl]-1,5-dihydroisochromeno[3,4-e]benzimidazole

C68H56N10O — CID 134269815

About 2-ethyl-7-[4-[5-[7-(4-propan-2-yl-3,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)-4,5-dihydro-1H-naphtho[2,1-e]benzimidazol-2-yl]hexan-2-yl]-3,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl]-1,5-dihydroisochromeno[3,4-e]benzimidazole

2-ethyl-7-[4-[5-[7-(4-propan-2-yl-3,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)-4,5-dihydro-1H-naphtho[2,1-e]benzimidazol-2-yl]hexan-2-yl]-3,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl]-1,5-dihydroisochromeno[3,4-e]benzimidazole (PubChem CID 134269815) has the molecular formula C68H56N10O and a molecular weight of 1029.26 g/mol. Its IUPAC name is 2-ethyl-7-[4-[5-[7-(4-propan-2-yl-3,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)-4,5-dihydro-1H-naphtho[2,1-e]benzimidazol-2-yl]hexan-2-yl]-3,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl]-1,5-dihydroisochromeno[3,4-e]benzimidazole.

Molecular Properties

• Compound Name: 2-ethyl-7-[4-[5-[7-(4-propan-2-yl-3,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)-4,5-dihydro-1H-naphtho[2,1-e]benzimidazol-2-yl]hexan-2-yl]-3,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl]-1,5-dihydroisochromeno[3,4-e]benzimidazole
• PubChem CID: 134269815
• Molecular Formula: C68H56N10O
• Molecular Weight: 1029.26 g/mol
• Exact Mass: 1028.46
• IUPAC Name: 2-ethyl-7-[4-[5-[7-(4-propan-2-yl-3,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)-4,5-dihydro-1H-naphtho[2,1-e]benzimidazol-2-yl]hexan-2-yl]-3,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl]-1,5-dihydroisochromeno[3,4-e]benzimidazole
• SMILES: CCc1nc2c3c(ccc2[nH]1)-c1ccc(-c2ccc4c(c2)c2ncccc2c2nc(C(C)CCC(C)c5nc6c7c(ccc6[nH]5)-c5ccc(-c6ccc8c(c6)c6ncccc6c6nc(C(C)C)[nH]c86)cc5CC7)[nH]c42)cc1CO3
• InChI: InChI=1S/C68H56N10O/c1-6-56-71-55-26-24-49-44-19-14-38(30-42(44)33-79-65(49)64(55)73-56)40-16-21-48-53(32-40)58-51(10-8-28-70-58)63-61(48)77-68(78-63)36(5)12-11-35(4)67-72-54-25-23-45-43-18-13-37(29-41(43)17-22-46(45)59(54)74-67)39-15-20-47-52(31-39)57-50(9-7-27-69-57)62-60(47)75-66(76-62)34(2)3/h7-10,13-16,18-21,23-32,34-36H,6,11-12,17,22,33H2,1-5H3,(H,71,73)(H,72,74)(H,75,76)(H,77,78)
• InChIKey: ALDPXFQJVBJPRR-UHFFFAOYSA-N
• XLogP: 16.63
• TPSA: 149.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1029.26
LogP ≤ 5	16.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-7-[4-[5-[7-(4-propan-2-yl-3,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)-4,5-dihydro-1H-naphtho[2,1-e]benzimidazol-2-yl]hexan-2-yl]-3,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl]-1,5-dihydroisochromeno[3,4-e]benzimidazole?

The IUPAC name of 2-ethyl-7-[4-[5-[7-(4-propan-2-yl-3,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)-4,5-dihydro-1H-naphtho[2,1-e]benzimidazol-2-yl]hexan-2-yl]-3,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl]-1,5-dihydroisochromeno[3,4-e]benzimidazole (CID 134269815) is 2-ethyl-7-[4-[5-[7-(4-propan-2-yl-3,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)-4,5-dihydro-1H-naphtho[2,1-e]benzimidazol-2-yl]hexan-2-yl]-3,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl]-1,5-dihydroisochromeno[3,4-e]benzimidazole.

What is the SMILES notation for 2-ethyl-7-[4-[5-[7-(4-propan-2-yl-3,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)-4,5-dihydro-1H-naphtho[2,1-e]benzimidazol-2-yl]hexan-2-yl]-3,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl]-1,5-dihydroisochromeno[3,4-e]benzimidazole?

The canonical SMILES for 2-ethyl-7-[4-[5-[7-(4-propan-2-yl-3,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)-4,5-dihydro-1H-naphtho[2,1-e]benzimidazol-2-yl]hexan-2-yl]-3,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl]-1,5-dihydroisochromeno[3,4-e]benzimidazole is CCc1nc2c3c(ccc2[nH]1)-c1ccc(-c2ccc4c(c2)c2ncccc2c2nc(C(C)CCC(C)c5nc6c7c(ccc6[nH]5)-c5ccc(-c6ccc8c(c6)c6ncccc6c6nc(C(C)C)[nH]c86)cc5CC7)[nH]c42)cc1CO3.

What is the InChIKey of 2-ethyl-7-[4-[5-[7-(4-propan-2-yl-3,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)-4,5-dihydro-1H-naphtho[2,1-e]benzimidazol-2-yl]hexan-2-yl]-3,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl]-1,5-dihydroisochromeno[3,4-e]benzimidazole?

The InChIKey is ALDPXFQJVBJPRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H56N10O/c1-6-56-71-55-26-24-49-44-19-14-38(30-42(44)33-79-65(49)64(55)73-56)40-16-21-48-53(32-40)58-51(10-8-28-70-58)63-61(48)77-68(78-63)36(5)12-11-35(4)67-72-54-25-23-45-43-18-13-37(29-41(43)17-22-46(45)59(54)74-67)39-15-20-47-52(31-39)57-50(9-7-27-69-57)62-60(47)75-66(76-62)34(2)3/h7-10,13-16,18-21,23-32,34-36H,6,11-12,17,22,33H2,1-5H3,(H,71,73)(H,72,74)(H,75,76)(H,77,78).

What are the key properties of 2-ethyl-7-[4-[5-[7-(4-propan-2-yl-3,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)-4,5-dihydro-1H-naphtho[2,1-e]benzimidazol-2-yl]hexan-2-yl]-3,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl]-1,5-dihydroisochromeno[3,4-e]benzimidazole?

2-ethyl-7-[4-[5-[7-(4-propan-2-yl-3,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)-4,5-dihydro-1H-naphtho[2,1-e]benzimidazol-2-yl]hexan-2-yl]-3,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl]-1,5-dihydroisochromeno[3,4-e]benzimidazole has a molecular weight of 1029.26 g/mol, XLogP of 16.63, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethyl-7-[4-[5-[7-(4-propan-2-yl-3,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)-4,5-dihydro-1H-naphtho[2,1-e]benzimidazol-2-yl]hexan-2-yl]-3,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl]-1,5-dihydroisochromeno[3,4-e]benzimidazole is sourced from PubChem (CID 134269815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).