6-tert-butyl-18-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-15-(trideuteriomethyl)-5,20-dioxa-7-azapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),6,9,11,14,16,18-nonaene

C47H43N3O2 — CID 177270905

About 6-tert-butyl-18-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-15-(trideuteriomethyl)-5,20-dioxa-7-azapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),6,9,11,14,16,18-nonaene

6-tert-butyl-18-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-15-(trideuteriomethyl)-5,20-dioxa-7-azapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),6,9,11,14,16,18-nonaene (PubChem CID 177270905) has the molecular formula C47H43N3O2 and a molecular weight of 684.90 g/mol. Its IUPAC name is 6-tert-butyl-18-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-15-(trideuteriomethyl)-5,20-dioxa-7-azapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),6,9,11,14,16,18-nonaene.

Molecular Properties

• Compound Name: 6-tert-butyl-18-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-15-(trideuteriomethyl)-5,20-dioxa-7-azapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),6,9,11,14,16,18-nonaene
• PubChem CID: 177270905
• Molecular Formula: C47H43N3O2
• Molecular Weight: 684.90 g/mol
• Exact Mass: 684.35
• IUPAC Name: 6-tert-butyl-18-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-15-(trideuteriomethyl)-5,20-dioxa-7-azapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),6,9,11,14,16,18-nonaene
• SMILES: [2H]C([2H])([2H])c1ccc(-c2nc3ccccc3n2-c2c(C(C)C)cc(-c3ccccc3)cc2C(C)C)c2oc3cc4c(ccc5nc(C(C)(C)C)oc54)cc3c12
• InChI: InChI=1S/C47H43N3O2/c1-26(2)33-23-31(29-14-10-9-11-15-29)24-34(27(3)4)42(33)50-39-17-13-12-16-37(39)48-45(50)32-20-18-28(5)41-36-22-30-19-21-38-43(52-46(49-38)47(6,7)8)35(30)25-40(36)51-44(32)41/h9-27H,1-8H3/i5D3
• InChIKey: XDHCSJPSRBYJGW-VPYROQPTSA-N
• XLogP: 13.41
• 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	684.90
LogP ≤ 5	13.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-18-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-15-(trideuteriomethyl)-5,20-dioxa-7-azapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),6,9,11,14,16,18-nonaene?

The IUPAC name of 6-tert-butyl-18-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-15-(trideuteriomethyl)-5,20-dioxa-7-azapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),6,9,11,14,16,18-nonaene (CID 177270905) is 6-tert-butyl-18-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-15-(trideuteriomethyl)-5,20-dioxa-7-azapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),6,9,11,14,16,18-nonaene.

What is the SMILES notation for 6-tert-butyl-18-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-15-(trideuteriomethyl)-5,20-dioxa-7-azapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),6,9,11,14,16,18-nonaene?

The canonical SMILES for 6-tert-butyl-18-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-15-(trideuteriomethyl)-5,20-dioxa-7-azapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),6,9,11,14,16,18-nonaene is [2H]C([2H])([2H])c1ccc(-c2nc3ccccc3n2-c2c(C(C)C)cc(-c3ccccc3)cc2C(C)C)c2oc3cc4c(ccc5nc(C(C)(C)C)oc54)cc3c12.

What is the InChIKey of 6-tert-butyl-18-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-15-(trideuteriomethyl)-5,20-dioxa-7-azapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),6,9,11,14,16,18-nonaene?

The InChIKey is XDHCSJPSRBYJGW-VPYROQPTSA-N. The full InChI is InChI=1S/C47H43N3O2/c1-26(2)33-23-31(29-14-10-9-11-15-29)24-34(27(3)4)42(33)50-39-17-13-12-16-37(39)48-45(50)32-20-18-28(5)41-36-22-30-19-21-38-43(52-46(49-38)47(6,7)8)35(30)25-40(36)51-44(32)41/h9-27H,1-8H3/i5D3.

What are the key properties of 6-tert-butyl-18-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-15-(trideuteriomethyl)-5,20-dioxa-7-azapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),6,9,11,14,16,18-nonaene?

6-tert-butyl-18-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-15-(trideuteriomethyl)-5,20-dioxa-7-azapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),6,9,11,14,16,18-nonaene has a molecular weight of 684.90 g/mol, XLogP of 13.41, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-tert-butyl-18-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-15-(trideuteriomethyl)-5,20-dioxa-7-azapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),6,9,11,14,16,18-nonaene is sourced from PubChem (CID 177270905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).