2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-10-(4-tert-butyl-2-pyridinyl)-5-phenylindolo[3,2-b]indole

C60H47N5O — CID 169031374

About 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-10-(4-tert-butyl-2-pyridinyl)-5-phenylindolo[3,2-b]indole

2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-10-(4-tert-butyl-2-pyridinyl)-5-phenylindolo[3,2-b]indole (PubChem CID 169031374) has the molecular formula C60H47N5O and a molecular weight of 864.13 g/mol. Its IUPAC name is 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-10-(4-tert-butyl-2-pyridinyl)-5-phenylindolo[3,2-b]indole.

Molecular Properties

• Compound Name: 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-10-(4-tert-butyl-2-pyridinyl)-5-phenylindolo[3,2-b]indole
• PubChem CID: 169031374
• Molecular Formula: C60H47N5O
• Molecular Weight: 864.13 g/mol
• Exact Mass: 863.44
• IUPAC Name: 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-10-(4-tert-butyl-2-pyridinyl)-5-phenylindolo[3,2-b]indole
• SMILES: [2H]c1c([2H])c([2H])c(-c2cccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2N2CN(c3cccc(Oc4ccc5c(c4)n(-c4cc(C(C)(C)C)ccn4)c4c6ccccc6n(-c6ccccc6)c54)c3)c3ccccc32)c([2H])c1[2H]
• InChI: InChI=1S/C60H47N5O/c1-60(2,3)43-35-36-61-56(37-43)65-55-39-47(33-34-51(55)58-59(65)50-27-13-14-30-52(50)64(58)44-23-11-6-12-24-44)66-46-26-17-25-45(38-46)62-40-63(54-32-16-15-31-53(54)62)57-48(41-19-7-4-8-20-41)28-18-29-49(57)42-21-9-5-10-22-42/h4-39H,40H2,1-3H3/i4D,5D,7D,8D,9D,10D,19D,20D,21D,22D
• InChIKey: CYIQRCYWFWSJCI-LZRKMTGTSA-N
• XLogP: 15.79
• TPSA: 38.46 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	864.13
LogP ≤ 5	15.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-10-(4-tert-butyl-2-pyridinyl)-5-phenylindolo[3,2-b]indole?

The IUPAC name of 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-10-(4-tert-butyl-2-pyridinyl)-5-phenylindolo[3,2-b]indole (CID 169031374) is 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-10-(4-tert-butyl-2-pyridinyl)-5-phenylindolo[3,2-b]indole.

What is the SMILES notation for 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-10-(4-tert-butyl-2-pyridinyl)-5-phenylindolo[3,2-b]indole?

The canonical SMILES for 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-10-(4-tert-butyl-2-pyridinyl)-5-phenylindolo[3,2-b]indole is [2H]c1c([2H])c([2H])c(-c2cccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2N2CN(c3cccc(Oc4ccc5c(c4)n(-c4cc(C(C)(C)C)ccn4)c4c6ccccc6n(-c6ccccc6)c54)c3)c3ccccc32)c([2H])c1[2H].

What is the InChIKey of 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-10-(4-tert-butyl-2-pyridinyl)-5-phenylindolo[3,2-b]indole?

The InChIKey is CYIQRCYWFWSJCI-LZRKMTGTSA-N. The full InChI is InChI=1S/C60H47N5O/c1-60(2,3)43-35-36-61-56(37-43)65-55-39-47(33-34-51(55)58-59(65)50-27-13-14-30-52(50)64(58)44-23-11-6-12-24-44)66-46-26-17-25-45(38-46)62-40-63(54-32-16-15-31-53(54)62)57-48(41-19-7-4-8-20-41)28-18-29-49(57)42-21-9-5-10-22-42/h4-39H,40H2,1-3H3/i4D,5D,7D,8D,9D,10D,19D,20D,21D,22D.

What are the key properties of 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-10-(4-tert-butyl-2-pyridinyl)-5-phenylindolo[3,2-b]indole?

2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-10-(4-tert-butyl-2-pyridinyl)-5-phenylindolo[3,2-b]indole has a molecular weight of 864.13 g/mol, XLogP of 15.79, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-10-(4-tert-butyl-2-pyridinyl)-5-phenylindolo[3,2-b]indole is sourced from PubChem (CID 169031374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).