2-[3-[3-[4-tert-butyl-2-(3,5-difluorophenyl)-6-[3,5-di(propan-2-yl)phenyl]phenyl]-2H-benzimidazol-1-yl]-5-[2,4,6-tri(propan-2-yl)phenyl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole

C77H82F2N4O — CID 172530624

About 2-[3-[3-[4-tert-butyl-2-(3,5-difluorophenyl)-6-[3,5-di(propan-2-yl)phenyl]phenyl]-2H-benzimidazol-1-yl]-5-[2,4,6-tri(propan-2-yl)phenyl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole

2-[3-[3-[4-tert-butyl-2-(3,5-difluorophenyl)-6-[3,5-di(propan-2-yl)phenyl]phenyl]-2H-benzimidazol-1-yl]-5-[2,4,6-tri(propan-2-yl)phenyl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole (PubChem CID 172530624) has the molecular formula C77H82F2N4O and a molecular weight of 1117.53 g/mol. Its IUPAC name is 2-[3-[3-[4-tert-butyl-2-(3,5-difluorophenyl)-6-[3,5-di(propan-2-yl)phenyl]phenyl]-2H-benzimidazol-1-yl]-5-[2,4,6-tri(propan-2-yl)phenyl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole.

Molecular Properties

• Compound Name: 2-[3-[3-[4-tert-butyl-2-(3,5-difluorophenyl)-6-[3,5-di(propan-2-yl)phenyl]phenyl]-2H-benzimidazol-1-yl]-5-[2,4,6-tri(propan-2-yl)phenyl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
• PubChem CID: 172530624
• Molecular Formula: C77H82F2N4O
• Molecular Weight: 1117.53 g/mol
• Exact Mass: 1116.65
• IUPAC Name: 2-[3-[3-[4-tert-butyl-2-(3,5-difluorophenyl)-6-[3,5-di(propan-2-yl)phenyl]phenyl]-2H-benzimidazol-1-yl]-5-[2,4,6-tri(propan-2-yl)phenyl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
• SMILES: CC(C)c1cc(-c2cc(C(C)(C)C)cc(-c3cc(F)cc(F)c3)c2N2CN(c3cc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)cc(-c4c(C(C)C)cc(C(C)C)cc4C(C)C)c3)c3ccccc32)cc(C(C)C)c1
• InChI: InChI=1S/C77H82F2N4O/c1-45(2)50-29-51(46(3)4)31-53(30-50)67-38-57(77(14,15)16)39-68(54-32-58(78)41-59(79)33-54)75(67)82-44-81(70-23-19-20-24-71(70)82)60-34-55(74-65(48(7)8)36-52(47(5)6)37-66(74)49(9)10)35-62(42-60)84-61-25-26-64-63-21-17-18-22-69(63)83(72(64)43-61)73-40-56(27-28-80-73)76(11,12)13/h17-43,45-49H,44H2,1-16H3
• InChIKey: KDUZZYQATILPEP-UHFFFAOYSA-N
• XLogP: 22.71
• TPSA: 33.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1117.53
LogP ≤ 5	22.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[4-tert-butyl-2-(3,5-difluorophenyl)-6-[3,5-di(propan-2-yl)phenyl]phenyl]-2H-benzimidazol-1-yl]-5-[2,4,6-tri(propan-2-yl)phenyl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?

The IUPAC name of 2-[3-[3-[4-tert-butyl-2-(3,5-difluorophenyl)-6-[3,5-di(propan-2-yl)phenyl]phenyl]-2H-benzimidazol-1-yl]-5-[2,4,6-tri(propan-2-yl)phenyl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole (CID 172530624) is 2-[3-[3-[4-tert-butyl-2-(3,5-difluorophenyl)-6-[3,5-di(propan-2-yl)phenyl]phenyl]-2H-benzimidazol-1-yl]-5-[2,4,6-tri(propan-2-yl)phenyl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole.

What is the SMILES notation for 2-[3-[3-[4-tert-butyl-2-(3,5-difluorophenyl)-6-[3,5-di(propan-2-yl)phenyl]phenyl]-2H-benzimidazol-1-yl]-5-[2,4,6-tri(propan-2-yl)phenyl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?

The canonical SMILES for 2-[3-[3-[4-tert-butyl-2-(3,5-difluorophenyl)-6-[3,5-di(propan-2-yl)phenyl]phenyl]-2H-benzimidazol-1-yl]-5-[2,4,6-tri(propan-2-yl)phenyl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole is CC(C)c1cc(-c2cc(C(C)(C)C)cc(-c3cc(F)cc(F)c3)c2N2CN(c3cc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)cc(-c4c(C(C)C)cc(C(C)C)cc4C(C)C)c3)c3ccccc32)cc(C(C)C)c1.

What is the InChIKey of 2-[3-[3-[4-tert-butyl-2-(3,5-difluorophenyl)-6-[3,5-di(propan-2-yl)phenyl]phenyl]-2H-benzimidazol-1-yl]-5-[2,4,6-tri(propan-2-yl)phenyl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?

The InChIKey is KDUZZYQATILPEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H82F2N4O/c1-45(2)50-29-51(46(3)4)31-53(30-50)67-38-57(77(14,15)16)39-68(54-32-58(78)41-59(79)33-54)75(67)82-44-81(70-23-19-20-24-71(70)82)60-34-55(74-65(48(7)8)36-52(47(5)6)37-66(74)49(9)10)35-62(42-60)84-61-25-26-64-63-21-17-18-22-69(63)83(72(64)43-61)73-40-56(27-28-80-73)76(11,12)13/h17-43,45-49H,44H2,1-16H3.

What are the key properties of 2-[3-[3-[4-tert-butyl-2-(3,5-difluorophenyl)-6-[3,5-di(propan-2-yl)phenyl]phenyl]-2H-benzimidazol-1-yl]-5-[2,4,6-tri(propan-2-yl)phenyl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?

2-[3-[3-[4-tert-butyl-2-(3,5-difluorophenyl)-6-[3,5-di(propan-2-yl)phenyl]phenyl]-2H-benzimidazol-1-yl]-5-[2,4,6-tri(propan-2-yl)phenyl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole has a molecular weight of 1117.53 g/mol, XLogP of 22.71, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[4-tert-butyl-2-(3,5-difluorophenyl)-6-[3,5-di(propan-2-yl)phenyl]phenyl]-2H-benzimidazol-1-yl]-5-[2,4,6-tri(propan-2-yl)phenyl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole is sourced from PubChem (CID 172530624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).