2-[3-[3-[4-tert-butyl-2,6-bis(2,3,4,5,6-pentafluorophenyl)phenyl]-2H-benzimidazol-1-yl]-5-(2-propan-2-ylphenyl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole

C65H50F10N4O — CID 172530800

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

2-[3-[3-[4-tert-butyl-2,6-bis(2,3,4,5,6-pentafluorophenyl)phenyl]-2H-benzimidazol-1-yl]-5-(2-propan-2-ylphenyl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole (PubChem CID 172530800) has the molecular formula C65H50F10N4O and a molecular weight of 1093.12 g/mol. Its IUPAC name is 2-[3-[3-[4-tert-butyl-2,6-bis(2,3,4,5,6-pentafluorophenyl)phenyl]-2H-benzimidazol-1-yl]-5-(2-propan-2-ylphenyl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole.

Molecular Properties

• Compound Name: 2-[3-[3-[4-tert-butyl-2,6-bis(2,3,4,5,6-pentafluorophenyl)phenyl]-2H-benzimidazol-1-yl]-5-(2-propan-2-ylphenyl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
• PubChem CID: 172530800
• Molecular Formula: C65H50F10N4O
• Molecular Weight: 1093.12 g/mol
• Exact Mass: 1092.38
• IUPAC Name: 2-[3-[3-[4-tert-butyl-2,6-bis(2,3,4,5,6-pentafluorophenyl)phenyl]-2H-benzimidazol-1-yl]-5-(2-propan-2-ylphenyl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
• SMILES: CC(C)c1ccccc1-c1cc(Oc2ccc3c4ccccc4n(-c4cc(C(C)(C)C)ccn4)c3c2)cc(N2CN(c3c(-c4c(F)c(F)c(F)c(F)c4F)cc(C(C)(C)C)cc3-c3c(F)c(F)c(F)c(F)c3F)c3ccccc32)c1
• InChI: InChI=1S/C65H50F10N4O/c1-33(2)40-15-9-10-16-41(40)34-25-37(30-39(26-34)80-38-21-22-43-42-17-11-12-18-46(42)79(49(43)31-38)50-29-35(23-24-76-50)64(3,4)5)77-32-78(48-20-14-13-19-47(48)77)63-44(51-53(66)57(70)61(74)58(71)54(51)67)27-36(65(6,7)8)28-45(63)52-55(68)59(72)62(75)60(73)56(52)69/h9-31,33H,32H2,1-8H3
• InChIKey: NHCSUPIRXPLVIG-UHFFFAOYSA-N
• XLogP: 19.33
• TPSA: 33.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1093.12
LogP ≤ 5	19.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[3-[3-[4-tert-butyl-2,6-bis(2,3,4,5,6-pentafluorophenyl)phenyl]-2H-benzimidazol-1-yl]-5-(2-propan-2-ylphenyl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole (CID 172530800) is 2-[3-[3-[4-tert-butyl-2,6-bis(2,3,4,5,6-pentafluorophenyl)phenyl]-2H-benzimidazol-1-yl]-5-(2-propan-2-ylphenyl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole.

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

The canonical SMILES for 2-[3-[3-[4-tert-butyl-2,6-bis(2,3,4,5,6-pentafluorophenyl)phenyl]-2H-benzimidazol-1-yl]-5-(2-propan-2-ylphenyl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole is CC(C)c1ccccc1-c1cc(Oc2ccc3c4ccccc4n(-c4cc(C(C)(C)C)ccn4)c3c2)cc(N2CN(c3c(-c4c(F)c(F)c(F)c(F)c4F)cc(C(C)(C)C)cc3-c3c(F)c(F)c(F)c(F)c3F)c3ccccc32)c1.

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

The InChIKey is NHCSUPIRXPLVIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H50F10N4O/c1-33(2)40-15-9-10-16-41(40)34-25-37(30-39(26-34)80-38-21-22-43-42-17-11-12-18-46(42)79(49(43)31-38)50-29-35(23-24-76-50)64(3,4)5)77-32-78(48-20-14-13-19-47(48)77)63-44(51-53(66)57(70)61(74)58(71)54(51)67)27-36(65(6,7)8)28-45(63)52-55(68)59(72)62(75)60(73)56(52)69/h9-31,33H,32H2,1-8H3.

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

2-[3-[3-[4-tert-butyl-2,6-bis(2,3,4,5,6-pentafluorophenyl)phenyl]-2H-benzimidazol-1-yl]-5-(2-propan-2-ylphenyl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole has a molecular weight of 1093.12 g/mol, XLogP of 19.33, 9 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-2,6-bis(2,3,4,5,6-pentafluorophenyl)phenyl]-2H-benzimidazol-1-yl]-5-(2-propan-2-ylphenyl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole is sourced from PubChem (CID 172530800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).