8-[6,6,9,9-tetradeuterio-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-7,8-dihydrobenzo[e]benzimidazol-2-yl]-5-(trideuteriomethyl)-10,20-dioxa-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14,16,18-nonaene

C47H41N3O2 — CID 176817170

About 8-[6,6,9,9-tetradeuterio-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-7,8-dihydrobenzo[e]benzimidazol-2-yl]-5-(trideuteriomethyl)-10,20-dioxa-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14,16,18-nonaene

8-[6,6,9,9-tetradeuterio-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-7,8-dihydrobenzo[e]benzimidazol-2-yl]-5-(trideuteriomethyl)-10,20-dioxa-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14,16,18-nonaene (PubChem CID 176817170) has the molecular formula C47H41N3O2 and a molecular weight of 686.91 g/mol. Its IUPAC name is 8-[6,6,9,9-tetradeuterio-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-7,8-dihydrobenzo[e]benzimidazol-2-yl]-5-(trideuteriomethyl)-10,20-dioxa-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14,16,18-nonaene.

Molecular Properties

• Compound Name: 8-[6,6,9,9-tetradeuterio-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-7,8-dihydrobenzo[e]benzimidazol-2-yl]-5-(trideuteriomethyl)-10,20-dioxa-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14,16,18-nonaene
• PubChem CID: 176817170
• Molecular Formula: C47H41N3O2
• Molecular Weight: 686.91 g/mol
• Exact Mass: 686.36
• IUPAC Name: 8-[6,6,9,9-tetradeuterio-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-7,8-dihydrobenzo[e]benzimidazol-2-yl]-5-(trideuteriomethyl)-10,20-dioxa-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14,16,18-nonaene
• SMILES: [2H]C([2H])([2H])c1ccc(-c2nc3ccc4c(c3n2-c2c(C(C)C)cc(-c3ccccc3)cc2C(C)C)C([2H])([2H])CCC4([2H])[2H])c2oc3cc4c(nc3c12)oc1ccccc14
• InChI: InChI=1S/C47H41N3O2/c1-26(2)35-23-31(29-13-7-6-8-14-29)24-36(27(3)4)43(35)50-44-32-16-10-9-15-30(32)20-22-38(44)48-46(50)34-21-19-28(5)41-42-40(51-45(34)41)25-37-33-17-11-12-18-39(33)52-47(37)49-42/h6-8,11-14,17-27H,9-10,15-16H2,1-5H3/i5D3,15D2,16D2
• InChIKey: GMWJCYNAJLDHSJ-YUQYJVEESA-N
• XLogP: 12.99
• TPSA: 56.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.91
LogP ≤ 5	12.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 8-[6,6,9,9-tetradeuterio-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-7,8-dihydrobenzo[e]benzimidazol-2-yl]-5-(trideuteriomethyl)-10,20-dioxa-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14,16,18-nonaene?

The IUPAC name of 8-[6,6,9,9-tetradeuterio-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-7,8-dihydrobenzo[e]benzimidazol-2-yl]-5-(trideuteriomethyl)-10,20-dioxa-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14,16,18-nonaene (CID 176817170) is 8-[6,6,9,9-tetradeuterio-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-7,8-dihydrobenzo[e]benzimidazol-2-yl]-5-(trideuteriomethyl)-10,20-dioxa-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14,16,18-nonaene.

What is the SMILES notation for 8-[6,6,9,9-tetradeuterio-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-7,8-dihydrobenzo[e]benzimidazol-2-yl]-5-(trideuteriomethyl)-10,20-dioxa-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14,16,18-nonaene?

The canonical SMILES for 8-[6,6,9,9-tetradeuterio-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-7,8-dihydrobenzo[e]benzimidazol-2-yl]-5-(trideuteriomethyl)-10,20-dioxa-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14,16,18-nonaene is [2H]C([2H])([2H])c1ccc(-c2nc3ccc4c(c3n2-c2c(C(C)C)cc(-c3ccccc3)cc2C(C)C)C([2H])([2H])CCC4([2H])[2H])c2oc3cc4c(nc3c12)oc1ccccc14.

What is the InChIKey of 8-[6,6,9,9-tetradeuterio-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-7,8-dihydrobenzo[e]benzimidazol-2-yl]-5-(trideuteriomethyl)-10,20-dioxa-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14,16,18-nonaene?

The InChIKey is GMWJCYNAJLDHSJ-YUQYJVEESA-N. The full InChI is InChI=1S/C47H41N3O2/c1-26(2)35-23-31(29-13-7-6-8-14-29)24-36(27(3)4)43(35)50-44-32-16-10-9-15-30(32)20-22-38(44)48-46(50)34-21-19-28(5)41-42-40(51-45(34)41)25-37-33-17-11-12-18-39(33)52-47(37)49-42/h6-8,11-14,17-27H,9-10,15-16H2,1-5H3/i5D3,15D2,16D2.

What are the key properties of 8-[6,6,9,9-tetradeuterio-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-7,8-dihydrobenzo[e]benzimidazol-2-yl]-5-(trideuteriomethyl)-10,20-dioxa-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14,16,18-nonaene?

8-[6,6,9,9-tetradeuterio-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-7,8-dihydrobenzo[e]benzimidazol-2-yl]-5-(trideuteriomethyl)-10,20-dioxa-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14,16,18-nonaene has a molecular weight of 686.91 g/mol, XLogP of 12.99, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[6,6,9,9-tetradeuterio-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-7,8-dihydrobenzo[e]benzimidazol-2-yl]-5-(trideuteriomethyl)-10,20-dioxa-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14,16,18-nonaene is sourced from PubChem (CID 176817170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).