2-[3-[3-[2,6-bis[3-(4-tert-butylphenyl)phenyl]phenyl]-2H-benzimidazol-1-yl]-5-isocyanophenoxy]-10-(4-tert-butyl-2-pyridinyl)-[1]benzofuro[3,2-b]indole

C75H65N5O2 — CID 168857426

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

2-[3-[3-[2,6-bis[3-(4-tert-butylphenyl)phenyl]phenyl]-2H-benzimidazol-1-yl]-5-isocyanophenoxy]-10-(4-tert-butyl-2-pyridinyl)-[1]benzofuro[3,2-b]indole (PubChem CID 168857426) has the molecular formula C75H65N5O2 and a molecular weight of 1068.38 g/mol. Its IUPAC name is 2-[3-[3-[2,6-bis[3-(4-tert-butylphenyl)phenyl]phenyl]-2H-benzimidazol-1-yl]-5-isocyanophenoxy]-10-(4-tert-butyl-2-pyridinyl)-[1]benzofuro[3,2-b]indole.

Molecular Properties

• Compound Name: 2-[3-[3-[2,6-bis[3-(4-tert-butylphenyl)phenyl]phenyl]-2H-benzimidazol-1-yl]-5-isocyanophenoxy]-10-(4-tert-butyl-2-pyridinyl)-[1]benzofuro[3,2-b]indole
• PubChem CID: 168857426
• Molecular Formula: C75H65N5O2
• Molecular Weight: 1068.38 g/mol
• Exact Mass: 1067.51
• IUPAC Name: 2-[3-[3-[2,6-bis[3-(4-tert-butylphenyl)phenyl]phenyl]-2H-benzimidazol-1-yl]-5-isocyanophenoxy]-10-(4-tert-butyl-2-pyridinyl)-[1]benzofuro[3,2-b]indole
• SMILES: [C-]#[N+]c1cc(Oc2ccc3c4oc5ccccc5c4n(-c4cc(C(C)(C)C)ccn4)c3c2)cc(N2CN(c3c(-c4cccc(-c5ccc(C(C)(C)C)cc5)c4)cccc3-c3cccc(-c4ccc(C(C)(C)C)cc4)c3)c3ccccc32)c1
• InChI: InChI=1S/C75H65N5O2/c1-73(2,3)54-32-28-48(29-33-54)50-18-15-20-52(40-50)61-23-17-24-62(53-21-16-19-51(41-53)49-30-34-55(35-31-49)74(4,5)6)70(61)79-47-78(65-25-12-13-26-66(65)79)58-43-57(76-10)44-60(45-58)81-59-36-37-63-67(46-59)80(69-42-56(38-39-77-69)75(7,8)9)71-64-22-11-14-27-68(64)82-72(63)71/h11-46H,47H2,1-9H3
• InChIKey: CSMZDOBWHYWVHO-UHFFFAOYSA-N
• XLogP: 21.08
• TPSA: 51.03 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1068.38
LogP ≤ 5	21.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[3-[3-[2,6-bis[3-(4-tert-butylphenyl)phenyl]phenyl]-2H-benzimidazol-1-yl]-5-isocyanophenoxy]-10-(4-tert-butyl-2-pyridinyl)-[1]benzofuro[3,2-b]indole (CID 168857426) is 2-[3-[3-[2,6-bis[3-(4-tert-butylphenyl)phenyl]phenyl]-2H-benzimidazol-1-yl]-5-isocyanophenoxy]-10-(4-tert-butyl-2-pyridinyl)-[1]benzofuro[3,2-b]indole.

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

The canonical SMILES for 2-[3-[3-[2,6-bis[3-(4-tert-butylphenyl)phenyl]phenyl]-2H-benzimidazol-1-yl]-5-isocyanophenoxy]-10-(4-tert-butyl-2-pyridinyl)-[1]benzofuro[3,2-b]indole is [C-]#[N+]c1cc(Oc2ccc3c4oc5ccccc5c4n(-c4cc(C(C)(C)C)ccn4)c3c2)cc(N2CN(c3c(-c4cccc(-c5ccc(C(C)(C)C)cc5)c4)cccc3-c3cccc(-c4ccc(C(C)(C)C)cc4)c3)c3ccccc32)c1.

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

The InChIKey is CSMZDOBWHYWVHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H65N5O2/c1-73(2,3)54-32-28-48(29-33-54)50-18-15-20-52(40-50)61-23-17-24-62(53-21-16-19-51(41-53)49-30-34-55(35-31-49)74(4,5)6)70(61)79-47-78(65-25-12-13-26-66(65)79)58-43-57(76-10)44-60(45-58)81-59-36-37-63-67(46-59)80(69-42-56(38-39-77-69)75(7,8)9)71-64-22-11-14-27-68(64)82-72(63)71/h11-46H,47H2,1-9H3.

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

2-[3-[3-[2,6-bis[3-(4-tert-butylphenyl)phenyl]phenyl]-2H-benzimidazol-1-yl]-5-isocyanophenoxy]-10-(4-tert-butyl-2-pyridinyl)-[1]benzofuro[3,2-b]indole has a molecular weight of 1068.38 g/mol, XLogP of 21.08, 9 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[3-(4-tert-butylphenyl)phenyl]phenyl]-2H-benzimidazol-1-yl]-5-isocyanophenoxy]-10-(4-tert-butyl-2-pyridinyl)-[1]benzofuro[3,2-b]indole is sourced from PubChem (CID 168857426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).