11-[3-[3-(1-bicyclo[2.2.2]octanyl)-2H-benzimidazol-1-yl]phenoxy]-14-(4-tert-butyl-2-pyridinyl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene

C48H46N4O — CID 176783258

About 11-[3-[3-(1-bicyclo[2.2.2]octanyl)-2H-benzimidazol-1-yl]phenoxy]-14-(4-tert-butyl-2-pyridinyl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene

11-[3-[3-(1-bicyclo[2.2.2]octanyl)-2H-benzimidazol-1-yl]phenoxy]-14-(4-tert-butyl-2-pyridinyl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene (PubChem CID 176783258) has the molecular formula C48H46N4O and a molecular weight of 694.92 g/mol. Its IUPAC name is 11-[3-[3-(1-bicyclo[2.2.2]octanyl)-2H-benzimidazol-1-yl]phenoxy]-14-(4-tert-butyl-2-pyridinyl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene.

Molecular Properties

• Compound Name: 11-[3-[3-(1-bicyclo[2.2.2]octanyl)-2H-benzimidazol-1-yl]phenoxy]-14-(4-tert-butyl-2-pyridinyl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene
• PubChem CID: 176783258
• Molecular Formula: C48H46N4O
• Molecular Weight: 694.92 g/mol
• Exact Mass: 694.37
• IUPAC Name: 11-[3-[3-(1-bicyclo[2.2.2]octanyl)-2H-benzimidazol-1-yl]phenoxy]-14-(4-tert-butyl-2-pyridinyl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene
• SMILES: CC(C)(C)c1ccnc(N2c3ccccc3-c3ccccc3-c3ccc(Oc4cccc(N5CN(C67CCC(CC6)CC7)c6ccccc65)c4)cc32)c1
• InChI: InChI=1S/C48H46N4O/c1-47(2,3)34-24-28-49-46(29-34)52-42-16-7-6-15-40(42)38-13-4-5-14-39(38)41-20-19-37(31-45(41)52)53-36-12-10-11-35(30-36)50-32-51(44-18-9-8-17-43(44)50)48-25-21-33(22-26-48)23-27-48/h4-20,24,28-31,33H,21-23,25-27,32H2,1-3H3
• InChIKey: LEMJMYUEPBUCMN-UHFFFAOYSA-N
• XLogP: 12.93
• TPSA: 31.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.92
LogP ≤ 5	12.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 11-[3-[3-(1-bicyclo[2.2.2]octanyl)-2H-benzimidazol-1-yl]phenoxy]-14-(4-tert-butyl-2-pyridinyl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene?

The IUPAC name of 11-[3-[3-(1-bicyclo[2.2.2]octanyl)-2H-benzimidazol-1-yl]phenoxy]-14-(4-tert-butyl-2-pyridinyl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene (CID 176783258) is 11-[3-[3-(1-bicyclo[2.2.2]octanyl)-2H-benzimidazol-1-yl]phenoxy]-14-(4-tert-butyl-2-pyridinyl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene.

What is the SMILES notation for 11-[3-[3-(1-bicyclo[2.2.2]octanyl)-2H-benzimidazol-1-yl]phenoxy]-14-(4-tert-butyl-2-pyridinyl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene?

The canonical SMILES for 11-[3-[3-(1-bicyclo[2.2.2]octanyl)-2H-benzimidazol-1-yl]phenoxy]-14-(4-tert-butyl-2-pyridinyl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene is CC(C)(C)c1ccnc(N2c3ccccc3-c3ccccc3-c3ccc(Oc4cccc(N5CN(C67CCC(CC6)CC7)c6ccccc65)c4)cc32)c1.

What is the InChIKey of 11-[3-[3-(1-bicyclo[2.2.2]octanyl)-2H-benzimidazol-1-yl]phenoxy]-14-(4-tert-butyl-2-pyridinyl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene?

The InChIKey is LEMJMYUEPBUCMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H46N4O/c1-47(2,3)34-24-28-49-46(29-34)52-42-16-7-6-15-40(42)38-13-4-5-14-39(38)41-20-19-37(31-45(41)52)53-36-12-10-11-35(30-36)50-32-51(44-18-9-8-17-43(44)50)48-25-21-33(22-26-48)23-27-48/h4-20,24,28-31,33H,21-23,25-27,32H2,1-3H3.

What are the key properties of 11-[3-[3-(1-bicyclo[2.2.2]octanyl)-2H-benzimidazol-1-yl]phenoxy]-14-(4-tert-butyl-2-pyridinyl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene?

11-[3-[3-(1-bicyclo[2.2.2]octanyl)-2H-benzimidazol-1-yl]phenoxy]-14-(4-tert-butyl-2-pyridinyl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene has a molecular weight of 694.92 g/mol, XLogP of 12.93, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[3-[3-(1-bicyclo[2.2.2]octanyl)-2H-benzimidazol-1-yl]phenoxy]-14-(4-tert-butyl-2-pyridinyl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene is sourced from PubChem (CID 176783258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).