2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-[4-[2,4,6-tri(propan-2-yl)phenoxy]-2-pyridinyl]carbazole

C63H56N4O2 — CID 170671651

About 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-[4-[2,4,6-tri(propan-2-yl)phenoxy]-2-pyridinyl]carbazole

2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-[4-[2,4,6-tri(propan-2-yl)phenoxy]-2-pyridinyl]carbazole (PubChem CID 170671651) has the molecular formula C63H56N4O2 and a molecular weight of 911.23 g/mol. Its IUPAC name is 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-[4-[2,4,6-tri(propan-2-yl)phenoxy]-2-pyridinyl]carbazole.

Molecular Properties

• Compound Name: 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-[4-[2,4,6-tri(propan-2-yl)phenoxy]-2-pyridinyl]carbazole
• PubChem CID: 170671651
• Molecular Formula: C63H56N4O2
• Molecular Weight: 911.23 g/mol
• Exact Mass: 910.50
• IUPAC Name: 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-[4-[2,4,6-tri(propan-2-yl)phenoxy]-2-pyridinyl]carbazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2cccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2N2CN(c3cccc(Oc4ccc5c6ccccc6n(-c6cc(Oc7c(C(C)C)cc(C(C)C)cc7C(C)C)ccn6)c5c4)c3)c3ccccc32)c([2H])c1[2H]
• InChI: InChI=1S/C63H56N4O2/c1-41(2)46-35-55(42(3)4)63(56(36-46)43(5)6)69-50-33-34-64-61(39-50)67-57-28-14-13-25-53(57)54-32-31-49(38-60(54)67)68-48-24-17-23-47(37-48)65-40-66(59-30-16-15-29-58(59)65)62-51(44-19-9-7-10-20-44)26-18-27-52(62)45-21-11-8-12-22-45/h7-39,41-43H,40H2,1-6H3/i7D,8D,9D,10D,11D,12D,19D,20D,21D,22D
• InChIKey: LYDNCSKVRBTPQA-PGKQDNFESA-N
• XLogP: 17.71
• TPSA: 42.76 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	911.23
LogP ≤ 5	17.71
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]-9-[4-[2,4,6-tri(propan-2-yl)phenoxy]-2-pyridinyl]carbazole?

The IUPAC name of 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-[4-[2,4,6-tri(propan-2-yl)phenoxy]-2-pyridinyl]carbazole (CID 170671651) is 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-[4-[2,4,6-tri(propan-2-yl)phenoxy]-2-pyridinyl]carbazole.

What is the SMILES notation for 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-[4-[2,4,6-tri(propan-2-yl)phenoxy]-2-pyridinyl]carbazole?

The canonical SMILES for 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-[4-[2,4,6-tri(propan-2-yl)phenoxy]-2-pyridinyl]carbazole is [2H]c1c([2H])c([2H])c(-c2cccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2N2CN(c3cccc(Oc4ccc5c6ccccc6n(-c6cc(Oc7c(C(C)C)cc(C(C)C)cc7C(C)C)ccn6)c5c4)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]-9-[4-[2,4,6-tri(propan-2-yl)phenoxy]-2-pyridinyl]carbazole?

The InChIKey is LYDNCSKVRBTPQA-PGKQDNFESA-N. The full InChI is InChI=1S/C63H56N4O2/c1-41(2)46-35-55(42(3)4)63(56(36-46)43(5)6)69-50-33-34-64-61(39-50)67-57-28-14-13-25-53(57)54-32-31-49(38-60(54)67)68-48-24-17-23-47(37-48)65-40-66(59-30-16-15-29-58(59)65)62-51(44-19-9-7-10-20-44)26-18-27-52(62)45-21-11-8-12-22-45/h7-39,41-43H,40H2,1-6H3/i7D,8D,9D,10D,11D,12D,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]-9-[4-[2,4,6-tri(propan-2-yl)phenoxy]-2-pyridinyl]carbazole?

2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-[4-[2,4,6-tri(propan-2-yl)phenoxy]-2-pyridinyl]carbazole has a molecular weight of 911.23 g/mol, XLogP of 17.71, 12 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]-9-[4-[2,4,6-tri(propan-2-yl)phenoxy]-2-pyridinyl]carbazole is sourced from PubChem (CID 170671651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).