3-[3-[3-[2,6-bis(3,5-ditert-butylphenyl)phenyl]-2H-benzimidazol-1-yl]-5-[2,6-di(propan-2-yl)phenyl]phenoxy]-5-(4-tert-butyl-6-deuterio-2-pyridinyl)-[1]benzofuro[3,2-c]carbazole

C86H92N4O2 — CID 176641735

About 3-[3-[3-[2,6-bis(3,5-ditert-butylphenyl)phenyl]-2H-benzimidazol-1-yl]-5-[2,6-di(propan-2-yl)phenyl]phenoxy]-5-(4-tert-butyl-6-deuterio-2-pyridinyl)-[1]benzofuro[3,2-c]carbazole

3-[3-[3-[2,6-bis(3,5-ditert-butylphenyl)phenyl]-2H-benzimidazol-1-yl]-5-[2,6-di(propan-2-yl)phenyl]phenoxy]-5-(4-tert-butyl-6-deuterio-2-pyridinyl)-[1]benzofuro[3,2-c]carbazole (PubChem CID 176641735) has the molecular formula C86H92N4O2 and a molecular weight of 1214.71 g/mol. Its IUPAC name is 3-[3-[3-[2,6-bis(3,5-ditert-butylphenyl)phenyl]-2H-benzimidazol-1-yl]-5-[2,6-di(propan-2-yl)phenyl]phenoxy]-5-(4-tert-butyl-6-deuterio-2-pyridinyl)-[1]benzofuro[3,2-c]carbazole.

Molecular Properties

• Compound Name: 3-[3-[3-[2,6-bis(3,5-ditert-butylphenyl)phenyl]-2H-benzimidazol-1-yl]-5-[2,6-di(propan-2-yl)phenyl]phenoxy]-5-(4-tert-butyl-6-deuterio-2-pyridinyl)-[1]benzofuro[3,2-c]carbazole
• PubChem CID: 176641735
• Molecular Formula: C86H92N4O2
• Molecular Weight: 1214.71 g/mol
• Exact Mass: 1213.73
• IUPAC Name: 3-[3-[3-[2,6-bis(3,5-ditert-butylphenyl)phenyl]-2H-benzimidazol-1-yl]-5-[2,6-di(propan-2-yl)phenyl]phenoxy]-5-(4-tert-butyl-6-deuterio-2-pyridinyl)-[1]benzofuro[3,2-c]carbazole
• SMILES: [2H]c1cc(C(C)(C)C)cc(-n2c3cc(Oc4cc(-c5c(C(C)C)cccc5C(C)C)cc(N5CN(c6c(-c7cc(C(C)(C)C)cc(C(C)(C)C)c7)cccc6-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)c6ccccc65)c4)ccc3c3c4oc5ccccc5c4ccc32)n1
• InChI: InChI=1S/C86H92N4O2/c1-52(2)65-27-24-28-66(53(3)4)78(65)56-44-62(49-64(45-56)91-63-34-35-71-75(50-63)90(77-48-57(38-39-87-77)82(5,6)7)74-37-36-70-69-26-20-23-33-76(69)92-81(70)79(71)74)88-51-89(73-32-22-21-31-72(73)88)80-67(54-40-58(83(8,9)10)46-59(41-54)84(11,12)13)29-25-30-68(80)55-42-60(85(14,15)16)47-61(43-55)86(17,18)19/h20-50,52-53H,51H2,1-19H3/i39D
• InChIKey: WFXGHQQQVBLMON-XROWWNTBSA-N
• XLogP: 24.85
• TPSA: 46.67 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1214.71
LogP ≤ 5	24.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-[2,6-bis(3,5-ditert-butylphenyl)phenyl]-2H-benzimidazol-1-yl]-5-[2,6-di(propan-2-yl)phenyl]phenoxy]-5-(4-tert-butyl-6-deuterio-2-pyridinyl)-[1]benzofuro[3,2-c]carbazole?

The IUPAC name of 3-[3-[3-[2,6-bis(3,5-ditert-butylphenyl)phenyl]-2H-benzimidazol-1-yl]-5-[2,6-di(propan-2-yl)phenyl]phenoxy]-5-(4-tert-butyl-6-deuterio-2-pyridinyl)-[1]benzofuro[3,2-c]carbazole (CID 176641735) is 3-[3-[3-[2,6-bis(3,5-ditert-butylphenyl)phenyl]-2H-benzimidazol-1-yl]-5-[2,6-di(propan-2-yl)phenyl]phenoxy]-5-(4-tert-butyl-6-deuterio-2-pyridinyl)-[1]benzofuro[3,2-c]carbazole.

What is the SMILES notation for 3-[3-[3-[2,6-bis(3,5-ditert-butylphenyl)phenyl]-2H-benzimidazol-1-yl]-5-[2,6-di(propan-2-yl)phenyl]phenoxy]-5-(4-tert-butyl-6-deuterio-2-pyridinyl)-[1]benzofuro[3,2-c]carbazole?

The canonical SMILES for 3-[3-[3-[2,6-bis(3,5-ditert-butylphenyl)phenyl]-2H-benzimidazol-1-yl]-5-[2,6-di(propan-2-yl)phenyl]phenoxy]-5-(4-tert-butyl-6-deuterio-2-pyridinyl)-[1]benzofuro[3,2-c]carbazole is [2H]c1cc(C(C)(C)C)cc(-n2c3cc(Oc4cc(-c5c(C(C)C)cccc5C(C)C)cc(N5CN(c6c(-c7cc(C(C)(C)C)cc(C(C)(C)C)c7)cccc6-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)c6ccccc65)c4)ccc3c3c4oc5ccccc5c4ccc32)n1.

What is the InChIKey of 3-[3-[3-[2,6-bis(3,5-ditert-butylphenyl)phenyl]-2H-benzimidazol-1-yl]-5-[2,6-di(propan-2-yl)phenyl]phenoxy]-5-(4-tert-butyl-6-deuterio-2-pyridinyl)-[1]benzofuro[3,2-c]carbazole?

The InChIKey is WFXGHQQQVBLMON-XROWWNTBSA-N. The full InChI is InChI=1S/C86H92N4O2/c1-52(2)65-27-24-28-66(53(3)4)78(65)56-44-62(49-64(45-56)91-63-34-35-71-75(50-63)90(77-48-57(38-39-87-77)82(5,6)7)74-37-36-70-69-26-20-23-33-76(69)92-81(70)79(71)74)88-51-89(73-32-22-21-31-72(73)88)80-67(54-40-58(83(8,9)10)46-59(41-54)84(11,12)13)29-25-30-68(80)55-42-60(85(14,15)16)47-61(43-55)86(17,18)19/h20-50,52-53H,51H2,1-19H3/i39D.

What are the key properties of 3-[3-[3-[2,6-bis(3,5-ditert-butylphenyl)phenyl]-2H-benzimidazol-1-yl]-5-[2,6-di(propan-2-yl)phenyl]phenoxy]-5-(4-tert-butyl-6-deuterio-2-pyridinyl)-[1]benzofuro[3,2-c]carbazole?

3-[3-[3-[2,6-bis(3,5-ditert-butylphenyl)phenyl]-2H-benzimidazol-1-yl]-5-[2,6-di(propan-2-yl)phenyl]phenoxy]-5-(4-tert-butyl-6-deuterio-2-pyridinyl)-[1]benzofuro[3,2-c]carbazole has a molecular weight of 1214.71 g/mol, XLogP of 24.85, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[3-[2,6-bis(3,5-ditert-butylphenyl)phenyl]-2H-benzimidazol-1-yl]-5-[2,6-di(propan-2-yl)phenyl]phenoxy]-5-(4-tert-butyl-6-deuterio-2-pyridinyl)-[1]benzofuro[3,2-c]carbazole is sourced from PubChem (CID 176641735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).