1-[4-[10-[9,9-bis(trideuteriomethyl)fluoren-2-yl]-1,2,3,4,5,6,7,8-octadeuterioanthracen-9-yl]phenyl]-2-methylbenzimidazole

C43H32N2 — CID 169072144

About 1-[4-[10-[9,9-bis(trideuteriomethyl)fluoren-2-yl]-1,2,3,4,5,6,7,8-octadeuterioanthracen-9-yl]phenyl]-2-methylbenzimidazole

1-[4-[10-[9,9-bis(trideuteriomethyl)fluoren-2-yl]-1,2,3,4,5,6,7,8-octadeuterioanthracen-9-yl]phenyl]-2-methylbenzimidazole (PubChem CID 169072144) has the molecular formula C43H32N2 and a molecular weight of 590.83 g/mol. Its IUPAC name is 1-[4-[10-[9,9-bis(trideuteriomethyl)fluoren-2-yl]-1,2,3,4,5,6,7,8-octadeuterioanthracen-9-yl]phenyl]-2-methylbenzimidazole.

Molecular Properties

• Compound Name: 1-[4-[10-[9,9-bis(trideuteriomethyl)fluoren-2-yl]-1,2,3,4,5,6,7,8-octadeuterioanthracen-9-yl]phenyl]-2-methylbenzimidazole
• PubChem CID: 169072144
• Molecular Formula: C43H32N2
• Molecular Weight: 590.83 g/mol
• Exact Mass: 590.34
• IUPAC Name: 1-[4-[10-[9,9-bis(trideuteriomethyl)fluoren-2-yl]-1,2,3,4,5,6,7,8-octadeuterioanthracen-9-yl]phenyl]-2-methylbenzimidazole
• SMILES: [2H]c1c([2H])c([2H])c2c(-c3ccc4c(c3)C(C([2H])([2H])[2H])(C([2H])([2H])[2H])c3ccccc3-4)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccc(-n4c(C)nc5ccccc54)cc3)c2c1[2H]
• InChI: InChI=1S/C43H32N2/c1-27-44-39-18-10-11-19-40(39)45(27)30-23-20-28(21-24-30)41-33-13-4-6-15-35(33)42(36-16-7-5-14-34(36)41)29-22-25-32-31-12-8-9-17-37(31)43(2,3)38(32)26-29/h4-26H,1-3H3/i2D3,3D3,4D,5D,6D,7D,13D,14D,15D,16D
• InChIKey: GOOHOPBNHAPOBP-OVLOWFPRSA-N
• XLogP: 11.28
• TPSA: 17.82 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.83
LogP ≤ 5	11.28
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 1-[4-[10-[9,9-bis(trideuteriomethyl)fluoren-2-yl]-1,2,3,4,5,6,7,8-octadeuterioanthracen-9-yl]phenyl]-2-methylbenzimidazole?

The IUPAC name of 1-[4-[10-[9,9-bis(trideuteriomethyl)fluoren-2-yl]-1,2,3,4,5,6,7,8-octadeuterioanthracen-9-yl]phenyl]-2-methylbenzimidazole (CID 169072144) is 1-[4-[10-[9,9-bis(trideuteriomethyl)fluoren-2-yl]-1,2,3,4,5,6,7,8-octadeuterioanthracen-9-yl]phenyl]-2-methylbenzimidazole.

What is the SMILES notation for 1-[4-[10-[9,9-bis(trideuteriomethyl)fluoren-2-yl]-1,2,3,4,5,6,7,8-octadeuterioanthracen-9-yl]phenyl]-2-methylbenzimidazole?

The canonical SMILES for 1-[4-[10-[9,9-bis(trideuteriomethyl)fluoren-2-yl]-1,2,3,4,5,6,7,8-octadeuterioanthracen-9-yl]phenyl]-2-methylbenzimidazole is [2H]c1c([2H])c([2H])c2c(-c3ccc4c(c3)C(C([2H])([2H])[2H])(C([2H])([2H])[2H])c3ccccc3-4)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccc(-n4c(C)nc5ccccc54)cc3)c2c1[2H].

What is the InChIKey of 1-[4-[10-[9,9-bis(trideuteriomethyl)fluoren-2-yl]-1,2,3,4,5,6,7,8-octadeuterioanthracen-9-yl]phenyl]-2-methylbenzimidazole?

The InChIKey is GOOHOPBNHAPOBP-OVLOWFPRSA-N. The full InChI is InChI=1S/C43H32N2/c1-27-44-39-18-10-11-19-40(39)45(27)30-23-20-28(21-24-30)41-33-13-4-6-15-35(33)42(36-16-7-5-14-34(36)41)29-22-25-32-31-12-8-9-17-37(31)43(2,3)38(32)26-29/h4-26H,1-3H3/i2D3,3D3,4D,5D,6D,7D,13D,14D,15D,16D.

What are the key properties of 1-[4-[10-[9,9-bis(trideuteriomethyl)fluoren-2-yl]-1,2,3,4,5,6,7,8-octadeuterioanthracen-9-yl]phenyl]-2-methylbenzimidazole?

1-[4-[10-[9,9-bis(trideuteriomethyl)fluoren-2-yl]-1,2,3,4,5,6,7,8-octadeuterioanthracen-9-yl]phenyl]-2-methylbenzimidazole has a molecular weight of 590.83 g/mol, XLogP of 11.28, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[10-[9,9-bis(trideuteriomethyl)fluoren-2-yl]-1,2,3,4,5,6,7,8-octadeuterioanthracen-9-yl]phenyl]-2-methylbenzimidazole is sourced from PubChem (CID 169072144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).