2-[3-[3-[2,6-bis[3-(9-phenylfluoren-9-yl)phenyl]phenyl]benzimidazole-1,3-diium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole

C90H64N4O+2 — CID 177303354

About 2-[3-[3-[2,6-bis[3-(9-phenylfluoren-9-yl)phenyl]phenyl]benzimidazole-1,3-diium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole

2-[3-[3-[2,6-bis[3-(9-phenylfluoren-9-yl)phenyl]phenyl]benzimidazole-1,3-diium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole (PubChem CID 177303354) has the molecular formula C90H64N4O+2 and a molecular weight of 1217.53 g/mol. Its IUPAC name is 2-[3-[3-[2,6-bis[3-(9-phenylfluoren-9-yl)phenyl]phenyl]benzimidazole-1,3-diium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole.

Molecular Properties

• Compound Name: 2-[3-[3-[2,6-bis[3-(9-phenylfluoren-9-yl)phenyl]phenyl]benzimidazole-1,3-diium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
• PubChem CID: 177303354
• Molecular Formula: C90H64N4O+2
• Molecular Weight: 1217.53 g/mol
• Exact Mass: 1216.51
• IUPAC Name: 2-[3-[3-[2,6-bis[3-(9-phenylfluoren-9-yl)phenyl]phenyl]benzimidazole-1,3-diium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
• SMILES: CC(C)(C)c1ccnc(-n2c3ccccc3c3ccc(Oc4cccc([N+]5=C=[N+](c6c(-c7cccc(C8(c9ccccc9)c9ccccc9-c9ccccc98)c7)cccc6-c6cccc(C7(c8ccccc8)c8ccccc8-c8ccccc87)c6)c6ccccc65)c4)cc32)c1
• InChI: InChI=1S/C90H64N4O/c1-88(2,3)64-52-53-91-86(56-64)94-82-47-19-14-40-76(82)77-51-50-69(58-85(77)94)95-68-35-24-34-67(57-68)92-59-93(84-49-21-20-48-83(84)92)87-70(60-26-22-32-65(54-60)89(62-28-6-4-7-29-62)78-43-15-10-36-72(78)73-37-11-16-44-79(73)89)41-25-42-71(87)61-27-23-33-66(55-61)90(63-30-8-5-9-31-63)80-45-17-12-38-74(80)75-39-13-18-46-81(75)90/h4-58H,1-3H3/q+2
• InChIKey: OJKFNYQPDHLHJI-UHFFFAOYSA-N
• XLogP: 22.19
• TPSA: 33.07 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1217.53
LogP ≤ 5	22.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[2,6-bis[3-(9-phenylfluoren-9-yl)phenyl]phenyl]benzimidazole-1,3-diium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?

The IUPAC name of 2-[3-[3-[2,6-bis[3-(9-phenylfluoren-9-yl)phenyl]phenyl]benzimidazole-1,3-diium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole (CID 177303354) is 2-[3-[3-[2,6-bis[3-(9-phenylfluoren-9-yl)phenyl]phenyl]benzimidazole-1,3-diium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole.

What is the SMILES notation for 2-[3-[3-[2,6-bis[3-(9-phenylfluoren-9-yl)phenyl]phenyl]benzimidazole-1,3-diium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?

The canonical SMILES for 2-[3-[3-[2,6-bis[3-(9-phenylfluoren-9-yl)phenyl]phenyl]benzimidazole-1,3-diium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole is CC(C)(C)c1ccnc(-n2c3ccccc3c3ccc(Oc4cccc([N+]5=C=[N+](c6c(-c7cccc(C8(c9ccccc9)c9ccccc9-c9ccccc98)c7)cccc6-c6cccc(C7(c8ccccc8)c8ccccc8-c8ccccc87)c6)c6ccccc65)c4)cc32)c1.

What is the InChIKey of 2-[3-[3-[2,6-bis[3-(9-phenylfluoren-9-yl)phenyl]phenyl]benzimidazole-1,3-diium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?

The InChIKey is OJKFNYQPDHLHJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H64N4O/c1-88(2,3)64-52-53-91-86(56-64)94-82-47-19-14-40-76(82)77-51-50-69(58-85(77)94)95-68-35-24-34-67(57-68)92-59-93(84-49-21-20-48-83(84)92)87-70(60-26-22-32-65(54-60)89(62-28-6-4-7-29-62)78-43-15-10-36-72(78)73-37-11-16-44-79(73)89)41-25-42-71(87)61-27-23-33-66(55-61)90(63-30-8-5-9-31-63)80-45-17-12-38-74(80)75-39-13-18-46-81(75)90/h4-58H,1-3H3/q+2.

What are the key properties of 2-[3-[3-[2,6-bis[3-(9-phenylfluoren-9-yl)phenyl]phenyl]benzimidazole-1,3-diium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?

2-[3-[3-[2,6-bis[3-(9-phenylfluoren-9-yl)phenyl]phenyl]benzimidazole-1,3-diium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole has a molecular weight of 1217.53 g/mol, XLogP of 22.19, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[2,6-bis[3-(9-phenylfluoren-9-yl)phenyl]phenyl]benzimidazole-1,3-diium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole is sourced from PubChem (CID 177303354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).