18-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-7-(trideuteriomethyl)benzimidazol-2-yl]-2,15-bis(trideuteriomethyl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene-7-carbonitrile

C47H39N3O2 — CID 176817185

About 18-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-7-(trideuteriomethyl)benzimidazol-2-yl]-2,15-bis(trideuteriomethyl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene-7-carbonitrile

18-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-7-(trideuteriomethyl)benzimidazol-2-yl]-2,15-bis(trideuteriomethyl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene-7-carbonitrile (PubChem CID 176817185) has the molecular formula C47H39N3O2 and a molecular weight of 686.90 g/mol. Its IUPAC name is 18-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-7-(trideuteriomethyl)benzimidazol-2-yl]-2,15-bis(trideuteriomethyl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene-7-carbonitrile.

Molecular Properties

• Compound Name: 18-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-7-(trideuteriomethyl)benzimidazol-2-yl]-2,15-bis(trideuteriomethyl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene-7-carbonitrile
• PubChem CID: 176817185
• Molecular Formula: C47H39N3O2
• Molecular Weight: 686.90 g/mol
• Exact Mass: 686.36
• IUPAC Name: 18-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-7-(trideuteriomethyl)benzimidazol-2-yl]-2,15-bis(trideuteriomethyl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene-7-carbonitrile
• 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])c3c2cc2oc3cc(C#N)ccc3c12
• InChI: InChI=1S/C47H39N3O2/c1-25(2)35-21-32(31-13-9-8-10-14-31)22-36(26(3)4)44(35)50-43-28(6)12-11-15-38(43)49-47(50)34-18-16-27(5)41-37-23-40-42(29(7)45(37)52-46(34)41)33-19-17-30(24-48)20-39(33)51-40/h8-23,25-26H,1-7H3/i5D3,6D3,7D3
• InChIKey: BVZRGCXAOIMGFU-SUJHKIPASA-N
• XLogP: 13.20
• TPSA: 67.89 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.90
LogP ≤ 5	13.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 18-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-7-(trideuteriomethyl)benzimidazol-2-yl]-2,15-bis(trideuteriomethyl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene-7-carbonitrile?

The IUPAC name of 18-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-7-(trideuteriomethyl)benzimidazol-2-yl]-2,15-bis(trideuteriomethyl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene-7-carbonitrile (CID 176817185) is 18-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-7-(trideuteriomethyl)benzimidazol-2-yl]-2,15-bis(trideuteriomethyl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene-7-carbonitrile.

What is the SMILES notation for 18-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-7-(trideuteriomethyl)benzimidazol-2-yl]-2,15-bis(trideuteriomethyl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene-7-carbonitrile?

The canonical SMILES for 18-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-7-(trideuteriomethyl)benzimidazol-2-yl]-2,15-bis(trideuteriomethyl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene-7-carbonitrile 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])c3c2cc2oc3cc(C#N)ccc3c12.

What is the InChIKey of 18-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-7-(trideuteriomethyl)benzimidazol-2-yl]-2,15-bis(trideuteriomethyl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene-7-carbonitrile?

The InChIKey is BVZRGCXAOIMGFU-SUJHKIPASA-N. The full InChI is InChI=1S/C47H39N3O2/c1-25(2)35-21-32(31-13-9-8-10-14-31)22-36(26(3)4)44(35)50-43-28(6)12-11-15-38(43)49-47(50)34-18-16-27(5)41-37-23-40-42(29(7)45(37)52-46(34)41)33-19-17-30(24-48)20-39(33)51-40/h8-23,25-26H,1-7H3/i5D3,6D3,7D3.

What are the key properties of 18-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-7-(trideuteriomethyl)benzimidazol-2-yl]-2,15-bis(trideuteriomethyl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene-7-carbonitrile?

18-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-7-(trideuteriomethyl)benzimidazol-2-yl]-2,15-bis(trideuteriomethyl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene-7-carbonitrile has a molecular weight of 686.90 g/mol, XLogP of 13.20, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-7-(trideuteriomethyl)benzimidazol-2-yl]-2,15-bis(trideuteriomethyl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene-7-carbonitrile is sourced from PubChem (CID 176817185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).