8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-7-(trideuteriomethyl)benzimidazol-2-yl]-5,12-bis(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

C45H39N3O2 — CID 176817370

About 8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-7-(trideuteriomethyl)benzimidazol-2-yl]-5,12-bis(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-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-7-(trideuteriomethyl)benzimidazol-2-yl]-5,12-bis(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 176817370) has the molecular formula C45H39N3O2 and a molecular weight of 662.88 g/mol. Its IUPAC name is 8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-7-(trideuteriomethyl)benzimidazol-2-yl]-5,12-bis(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-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-7-(trideuteriomethyl)benzimidazol-2-yl]-5,12-bis(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: 176817370
• Molecular Formula: C45H39N3O2
• Molecular Weight: 662.88 g/mol
• Exact Mass: 662.36
• IUPAC Name: 8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-7-(trideuteriomethyl)benzimidazol-2-yl]-5,12-bis(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])c1c2oc3c(-c4nc5cccc(C([2H])([2H])[2H])c5n4-c4c(C(C)C)cc(-c5ccccc5)cc4C(C)C)ccc(C([2H])([2H])[2H])c3c2nc2oc3ccccc3c12
• InChI: InChI=1S/C45H39N3O2/c1-24(2)33-22-30(29-15-9-8-10-16-29)23-34(25(3)4)41(33)48-40-27(6)14-13-18-35(40)46-44(48)32-21-20-26(5)37-39-42(50-43(32)37)28(7)38-31-17-11-12-19-36(31)49-45(38)47-39/h8-25H,1-7H3/i5D3,6D3,7D3
• InChIKey: OKAJGGKNNCSDES-SUJHKIPASA-N
• XLogP: 12.73
• TPSA: 56.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.88
LogP ≤ 5	12.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-7-(trideuteriomethyl)benzimidazol-2-yl]-5,12-bis(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-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-7-(trideuteriomethyl)benzimidazol-2-yl]-5,12-bis(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 176817370) is 8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-7-(trideuteriomethyl)benzimidazol-2-yl]-5,12-bis(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-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-7-(trideuteriomethyl)benzimidazol-2-yl]-5,12-bis(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-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-7-(trideuteriomethyl)benzimidazol-2-yl]-5,12-bis(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])c1c2oc3c(-c4nc5cccc(C([2H])([2H])[2H])c5n4-c4c(C(C)C)cc(-c5ccccc5)cc4C(C)C)ccc(C([2H])([2H])[2H])c3c2nc2oc3ccccc3c12.

What is the InChIKey of 8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-7-(trideuteriomethyl)benzimidazol-2-yl]-5,12-bis(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 OKAJGGKNNCSDES-SUJHKIPASA-N. The full InChI is InChI=1S/C45H39N3O2/c1-24(2)33-22-30(29-15-9-8-10-16-29)23-34(25(3)4)41(33)48-40-27(6)14-13-18-35(40)46-44(48)32-21-20-26(5)37-39-42(50-43(32)37)28(7)38-31-17-11-12-19-36(31)49-45(38)47-39/h8-25H,1-7H3/i5D3,6D3,7D3.

What are the key properties of 8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-7-(trideuteriomethyl)benzimidazol-2-yl]-5,12-bis(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-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-7-(trideuteriomethyl)benzimidazol-2-yl]-5,12-bis(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 662.88 g/mol, XLogP of 12.73, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-7-(trideuteriomethyl)benzimidazol-2-yl]-5,12-bis(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 176817370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).