9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[3,5-dideuterio-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)-4-[3,4,5-trideuterio-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-2H-benzimidazol-1-yl]phenoxy]carbazole

C70H54N4O — CID 177104967

About 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[3,5-dideuterio-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)-4-[3,4,5-trideuterio-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-2H-benzimidazol-1-yl]phenoxy]carbazole

9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[3,5-dideuterio-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)-4-[3,4,5-trideuterio-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-2H-benzimidazol-1-yl]phenoxy]carbazole (PubChem CID 177104967) has the molecular formula C70H54N4O and a molecular weight of 992.38 g/mol. Its IUPAC name is 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[3,5-dideuterio-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)-4-[3,4,5-trideuterio-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-2H-benzimidazol-1-yl]phenoxy]carbazole.

Molecular Properties

• Compound Name: 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[3,5-dideuterio-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)-4-[3,4,5-trideuterio-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-2H-benzimidazol-1-yl]phenoxy]carbazole
• PubChem CID: 177104967
• Molecular Formula: C70H54N4O
• Molecular Weight: 992.38 g/mol
• Exact Mass: 991.59
• IUPAC Name: 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[3,5-dideuterio-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)-4-[3,4,5-trideuterio-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-2H-benzimidazol-1-yl]phenoxy]carbazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c([2H])c(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2-c2c([2H])c(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c(N3CN(c4cccc(Oc5ccc6c7ccccc7n(-c7cc(C(C)(C)C)ccn7)c6c5)c4)c4ccccc43)c(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2[2H])c([2H])c1[2H]
• InChI: InChI=1S/C70H54N4O/c1-70(2,3)53-40-41-71-67(44-53)74-63-35-17-16-32-59(63)60-39-38-56(46-66(60)74)75-55-31-20-30-54(45-55)72-47-73(65-37-19-18-36-64(65)72)69-61(50-26-12-6-13-27-50)42-52(43-62(69)51-28-14-7-15-29-51)68-57(48-22-8-4-9-23-48)33-21-34-58(68)49-24-10-5-11-25-49/h4-46H,47H2,1-3H3/i4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,21D,22D,23D,24D,25D,26D,27D,28D,29D,33D,34D,42D,43D
• InChIKey: XOLOCKHHPWJRKK-CJBAYUFISA-N
• XLogP: 18.85
• TPSA: 33.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	992.38
LogP ≤ 5	18.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[3,5-dideuterio-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)-4-[3,4,5-trideuterio-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-2H-benzimidazol-1-yl]phenoxy]carbazole?

The IUPAC name of 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[3,5-dideuterio-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)-4-[3,4,5-trideuterio-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-2H-benzimidazol-1-yl]phenoxy]carbazole (CID 177104967) is 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[3,5-dideuterio-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)-4-[3,4,5-trideuterio-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-2H-benzimidazol-1-yl]phenoxy]carbazole.

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

The canonical SMILES for 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[3,5-dideuterio-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)-4-[3,4,5-trideuterio-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-2H-benzimidazol-1-yl]phenoxy]carbazole is [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c([2H])c(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2-c2c([2H])c(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c(N3CN(c4cccc(Oc5ccc6c7ccccc7n(-c7cc(C(C)(C)C)ccn7)c6c5)c4)c4ccccc43)c(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2[2H])c([2H])c1[2H].

What is the InChIKey of 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[3,5-dideuterio-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)-4-[3,4,5-trideuterio-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-2H-benzimidazol-1-yl]phenoxy]carbazole?

The InChIKey is XOLOCKHHPWJRKK-CJBAYUFISA-N. The full InChI is InChI=1S/C70H54N4O/c1-70(2,3)53-40-41-71-67(44-53)74-63-35-17-16-32-59(63)60-39-38-56(46-66(60)74)75-55-31-20-30-54(45-55)72-47-73(65-37-19-18-36-64(65)72)69-61(50-26-12-6-13-27-50)42-52(43-62(69)51-28-14-7-15-29-51)68-57(48-22-8-4-9-23-48)33-21-34-58(68)49-24-10-5-11-25-49/h4-46H,47H2,1-3H3/i4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,21D,22D,23D,24D,25D,26D,27D,28D,29D,33D,34D,42D,43D.

What are the key properties of 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[3,5-dideuterio-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)-4-[3,4,5-trideuterio-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-2H-benzimidazol-1-yl]phenoxy]carbazole?

9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[3,5-dideuterio-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)-4-[3,4,5-trideuterio-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-2H-benzimidazol-1-yl]phenoxy]carbazole has a molecular weight of 992.38 g/mol, XLogP of 18.85, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[3,5-dideuterio-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)-4-[3,4,5-trideuterio-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-2H-benzimidazol-1-yl]phenoxy]carbazole is sourced from PubChem (CID 177104967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).