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

C80H66N4O2 — CID 170671561

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

9-[4-[2,6-bis(4-tert-butylphenyl)phenoxy]-2-pyridinyl]-2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-6-(2,3,4,5,6-pentadeuteriophenyl)carbazole (PubChem CID 170671561) has the molecular formula C80H66N4O2 and a molecular weight of 1130.53 g/mol. Its IUPAC name is 9-[4-[2,6-bis(4-tert-butylphenyl)phenoxy]-2-pyridinyl]-2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-6-(2,3,4,5,6-pentadeuteriophenyl)carbazole.

Molecular Properties

• Compound Name: 9-[4-[2,6-bis(4-tert-butylphenyl)phenoxy]-2-pyridinyl]-2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-6-(2,3,4,5,6-pentadeuteriophenyl)carbazole
• PubChem CID: 170671561
• Molecular Formula: C80H66N4O2
• Molecular Weight: 1130.53 g/mol
• Exact Mass: 1129.61
• IUPAC Name: 9-[4-[2,6-bis(4-tert-butylphenyl)phenoxy]-2-pyridinyl]-2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-6-(2,3,4,5,6-pentadeuteriophenyl)carbazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2ccc3c(c2)c2ccc(Oc4cccc(N5CN(c6c(-c7c([2H])c([2H])c([2H])c([2H])c7[2H])cccc6-c6c([2H])c([2H])c([2H])c([2H])c6[2H])c6ccccc65)c4)cc2n3-c2cc(Oc3c(-c4ccc(C(C)(C)C)cc4)cccc3-c3ccc(C(C)(C)C)cc3)ccn2)c([2H])c1[2H]
• InChI: InChI=1S/C80H66N4O2/c1-79(2,3)60-40-35-57(36-41-60)68-31-20-32-69(58-37-42-61(43-38-58)80(4,5)6)78(68)86-65-47-48-81-76(52-65)84-72-46-39-59(54-21-10-7-11-22-54)49-71(72)70-45-44-64(51-75(70)84)85-63-28-18-27-62(50-63)82-53-83(74-34-17-16-33-73(74)82)77-66(55-23-12-8-13-24-55)29-19-30-67(77)56-25-14-9-15-26-56/h7-52H,53H2,1-6H3/i7D,8D,9D,10D,11D,12D,13D,14D,15D,21D,22D,23D,24D,25D,26D
• InChIKey: ATTSVMVBOIAITC-QSIQSYOGSA-N
• XLogP: 21.94
• TPSA: 42.76 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1130.53
LogP ≤ 5	21.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 9-[4-[2,6-bis(4-tert-butylphenyl)phenoxy]-2-pyridinyl]-2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-6-(2,3,4,5,6-pentadeuteriophenyl)carbazole (CID 170671561) is 9-[4-[2,6-bis(4-tert-butylphenyl)phenoxy]-2-pyridinyl]-2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-6-(2,3,4,5,6-pentadeuteriophenyl)carbazole.

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

The canonical SMILES for 9-[4-[2,6-bis(4-tert-butylphenyl)phenoxy]-2-pyridinyl]-2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-6-(2,3,4,5,6-pentadeuteriophenyl)carbazole is [2H]c1c([2H])c([2H])c(-c2ccc3c(c2)c2ccc(Oc4cccc(N5CN(c6c(-c7c([2H])c([2H])c([2H])c([2H])c7[2H])cccc6-c6c([2H])c([2H])c([2H])c([2H])c6[2H])c6ccccc65)c4)cc2n3-c2cc(Oc3c(-c4ccc(C(C)(C)C)cc4)cccc3-c3ccc(C(C)(C)C)cc3)ccn2)c([2H])c1[2H].

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

The InChIKey is ATTSVMVBOIAITC-QSIQSYOGSA-N. The full InChI is InChI=1S/C80H66N4O2/c1-79(2,3)60-40-35-57(36-41-60)68-31-20-32-69(58-37-42-61(43-38-58)80(4,5)6)78(68)86-65-47-48-81-76(52-65)84-72-46-39-59(54-21-10-7-11-22-54)49-71(72)70-45-44-64(51-75(70)84)85-63-28-18-27-62(50-63)82-53-83(74-34-17-16-33-73(74)82)77-66(55-23-12-8-13-24-55)29-19-30-67(77)56-25-14-9-15-26-56/h7-52H,53H2,1-6H3/i7D,8D,9D,10D,11D,12D,13D,14D,15D,21D,22D,23D,24D,25D,26D.

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

9-[4-[2,6-bis(4-tert-butylphenyl)phenoxy]-2-pyridinyl]-2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-6-(2,3,4,5,6-pentadeuteriophenyl)carbazole has a molecular weight of 1130.53 g/mol, XLogP of 21.94, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[2,6-bis(4-tert-butylphenyl)phenoxy]-2-pyridinyl]-2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-6-(2,3,4,5,6-pentadeuteriophenyl)carbazole is sourced from PubChem (CID 170671561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).