2-[4-[10-[9,9-bis(trideuteriomethyl)fluoren-2-yl]anthracen-9-yl]phenyl]-1-naphthalen-2-ylbenzimidazole

C52H36N2 — CID 169072068

About 2-[4-[10-[9,9-bis(trideuteriomethyl)fluoren-2-yl]anthracen-9-yl]phenyl]-1-naphthalen-2-ylbenzimidazole

2-[4-[10-[9,9-bis(trideuteriomethyl)fluoren-2-yl]anthracen-9-yl]phenyl]-1-naphthalen-2-ylbenzimidazole (PubChem CID 169072068) has the molecular formula C52H36N2 and a molecular weight of 694.91 g/mol. Its IUPAC name is 2-[4-[10-[9,9-bis(trideuteriomethyl)fluoren-2-yl]anthracen-9-yl]phenyl]-1-naphthalen-2-ylbenzimidazole.

Molecular Properties

• Compound Name: 2-[4-[10-[9,9-bis(trideuteriomethyl)fluoren-2-yl]anthracen-9-yl]phenyl]-1-naphthalen-2-ylbenzimidazole
• PubChem CID: 169072068
• Molecular Formula: C52H36N2
• Molecular Weight: 694.91 g/mol
• Exact Mass: 694.33
• IUPAC Name: 2-[4-[10-[9,9-bis(trideuteriomethyl)fluoren-2-yl]anthracen-9-yl]phenyl]-1-naphthalen-2-ylbenzimidazole
• SMILES: [2H]C([2H])([2H])C1(C([2H])([2H])[2H])c2ccccc2-c2ccc(-c3c4ccccc4c(-c4ccc(-c5nc6ccccc6n5-c5ccc6ccccc6c5)cc4)c4ccccc34)cc21
• InChI: InChI=1S/C52H36N2/c1-52(2)45-20-10-9-15-39(45)40-30-28-37(32-46(40)52)50-43-18-7-5-16-41(43)49(42-17-6-8-19-44(42)50)34-23-25-35(26-24-34)51-53-47-21-11-12-22-48(47)54(51)38-29-27-33-13-3-4-14-36(33)31-38/h3-32H,1-2H3/i1D3,2D3
• InChIKey: ZTBRNPZZRZBPDI-WFGJKAKNSA-N
• XLogP: 13.79
• TPSA: 17.82 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.91
LogP ≤ 5	13.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[10-[9,9-bis(trideuteriomethyl)fluoren-2-yl]anthracen-9-yl]phenyl]-1-naphthalen-2-ylbenzimidazole?

The IUPAC name of 2-[4-[10-[9,9-bis(trideuteriomethyl)fluoren-2-yl]anthracen-9-yl]phenyl]-1-naphthalen-2-ylbenzimidazole (CID 169072068) is 2-[4-[10-[9,9-bis(trideuteriomethyl)fluoren-2-yl]anthracen-9-yl]phenyl]-1-naphthalen-2-ylbenzimidazole.

What is the SMILES notation for 2-[4-[10-[9,9-bis(trideuteriomethyl)fluoren-2-yl]anthracen-9-yl]phenyl]-1-naphthalen-2-ylbenzimidazole?

The canonical SMILES for 2-[4-[10-[9,9-bis(trideuteriomethyl)fluoren-2-yl]anthracen-9-yl]phenyl]-1-naphthalen-2-ylbenzimidazole is [2H]C([2H])([2H])C1(C([2H])([2H])[2H])c2ccccc2-c2ccc(-c3c4ccccc4c(-c4ccc(-c5nc6ccccc6n5-c5ccc6ccccc6c5)cc4)c4ccccc34)cc21.

What is the InChIKey of 2-[4-[10-[9,9-bis(trideuteriomethyl)fluoren-2-yl]anthracen-9-yl]phenyl]-1-naphthalen-2-ylbenzimidazole?

The InChIKey is ZTBRNPZZRZBPDI-WFGJKAKNSA-N. The full InChI is InChI=1S/C52H36N2/c1-52(2)45-20-10-9-15-39(45)40-30-28-37(32-46(40)52)50-43-18-7-5-16-41(43)49(42-17-6-8-19-44(42)50)34-23-25-35(26-24-34)51-53-47-21-11-12-22-48(47)54(51)38-29-27-33-13-3-4-14-36(33)31-38/h3-32H,1-2H3/i1D3,2D3.

What are the key properties of 2-[4-[10-[9,9-bis(trideuteriomethyl)fluoren-2-yl]anthracen-9-yl]phenyl]-1-naphthalen-2-ylbenzimidazole?

2-[4-[10-[9,9-bis(trideuteriomethyl)fluoren-2-yl]anthracen-9-yl]phenyl]-1-naphthalen-2-ylbenzimidazole has a molecular weight of 694.91 g/mol, XLogP of 13.79, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[10-[9,9-bis(trideuteriomethyl)fluoren-2-yl]anthracen-9-yl]phenyl]-1-naphthalen-2-ylbenzimidazole is sourced from PubChem (CID 169072068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).