6-[3-[3-[2-(4-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)spiro[9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene-14,9'-fluorene]

C83H76N4O — CID 177066871

About 6-[3-[3-[2-(4-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)spiro[9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene-14,9'-fluorene]

6-[3-[3-[2-(4-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)spiro[9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene-14,9'-fluorene] (PubChem CID 177066871) has the molecular formula C83H76N4O and a molecular weight of 1145.55 g/mol. Its IUPAC name is 6-[3-[3-[2-(4-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)spiro[9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene-14,9'-fluorene].

Molecular Properties

• Compound Name: 6-[3-[3-[2-(4-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)spiro[9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene-14,9'-fluorene]
• PubChem CID: 177066871
• Molecular Formula: C83H76N4O
• Molecular Weight: 1145.55 g/mol
• Exact Mass: 1144.60
• IUPAC Name: 6-[3-[3-[2-(4-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)spiro[9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene-14,9'-fluorene]
• SMILES: CC(C)(C)c1ccc(-c2cccc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c2N2CN(c3cccc(Oc4ccc5c6c7c(ccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)C4(c5ccccc5-c5ccccc54)c4ccccc4-7)c3)c3ccccc32)cc1
• InChI: InChI=1S/C83H76N4O/c1-79(2,3)54-37-35-52(36-38-54)61-28-22-29-62(53-45-56(81(7,8)9)47-57(46-53)82(10,11)12)78(61)86-51-85(71-33-19-20-34-72(71)86)58-23-21-24-59(49-58)88-60-39-40-66-74(50-60)87(75-48-55(43-44-84-75)80(4,5)6)73-42-41-70-76(77(66)73)65-27-15-18-32-69(65)83(70)67-30-16-13-25-63(67)64-26-14-17-31-68(64)83/h13-50H,51H2,1-12H3
• InChIKey: DHJUTRSVGJRGDE-UHFFFAOYSA-N
• XLogP: 22.09
• TPSA: 33.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1145.55
LogP ≤ 5	22.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-[3-[3-[2-(4-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)spiro[9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene-14,9'-fluorene]?

The IUPAC name of 6-[3-[3-[2-(4-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)spiro[9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene-14,9'-fluorene] (CID 177066871) is 6-[3-[3-[2-(4-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)spiro[9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene-14,9'-fluorene].

What is the SMILES notation for 6-[3-[3-[2-(4-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)spiro[9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene-14,9'-fluorene]?

The canonical SMILES for 6-[3-[3-[2-(4-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)spiro[9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene-14,9'-fluorene] is CC(C)(C)c1ccc(-c2cccc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c2N2CN(c3cccc(Oc4ccc5c6c7c(ccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)C4(c5ccccc5-c5ccccc54)c4ccccc4-7)c3)c3ccccc32)cc1.

What is the InChIKey of 6-[3-[3-[2-(4-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)spiro[9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene-14,9'-fluorene]?

The InChIKey is DHJUTRSVGJRGDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H76N4O/c1-79(2,3)54-37-35-52(36-38-54)61-28-22-29-62(53-45-56(81(7,8)9)47-57(46-53)82(10,11)12)78(61)86-51-85(71-33-19-20-34-72(71)86)58-23-21-24-59(49-58)88-60-39-40-66-74(50-60)87(75-48-55(43-44-84-75)80(4,5)6)73-42-41-70-76(77(66)73)65-27-15-18-32-69(65)83(70)67-30-16-13-25-63(67)64-26-14-17-31-68(64)83/h13-50H,51H2,1-12H3.

What are the key properties of 6-[3-[3-[2-(4-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)spiro[9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene-14,9'-fluorene]?

6-[3-[3-[2-(4-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)spiro[9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene-14,9'-fluorene] has a molecular weight of 1145.55 g/mol, XLogP of 22.09, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[3-[2-(4-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)spiro[9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene-14,9'-fluorene] is sourced from PubChem (CID 177066871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).