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

C44H34N2 — CID 169070693

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

1-[3-[10-[9,9-bis(trideuteriomethyl)fluoren-2-yl]-1,2,3,4,5,6,7,8-octadeuterioanthracen-9-yl]phenyl]-2-ethylbenzimidazole (PubChem CID 169070693) has the molecular formula C44H34N2 and a molecular weight of 604.86 g/mol. Its IUPAC name is 1-[3-[10-[9,9-bis(trideuteriomethyl)fluoren-2-yl]-1,2,3,4,5,6,7,8-octadeuterioanthracen-9-yl]phenyl]-2-ethylbenzimidazole.

Molecular Properties

• Compound Name: 1-[3-[10-[9,9-bis(trideuteriomethyl)fluoren-2-yl]-1,2,3,4,5,6,7,8-octadeuterioanthracen-9-yl]phenyl]-2-ethylbenzimidazole
• PubChem CID: 169070693
• Molecular Formula: C44H34N2
• Molecular Weight: 604.86 g/mol
• Exact Mass: 604.36
• IUPAC Name: 1-[3-[10-[9,9-bis(trideuteriomethyl)fluoren-2-yl]-1,2,3,4,5,6,7,8-octadeuterioanthracen-9-yl]phenyl]-2-ethylbenzimidazole
• 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(-c3cccc(-n4c(CC)nc5ccccc54)c3)c2c1[2H]
• InChI: InChI=1S/C44H34N2/c1-4-41-45-39-22-11-12-23-40(39)46(41)30-15-13-14-28(26-30)42-33-17-5-7-19-35(33)43(36-20-8-6-18-34(36)42)29-24-25-32-31-16-9-10-21-37(31)44(2,3)38(32)27-29/h5-27H,4H2,1-3H3/i2D3,3D3,5D,6D,7D,8D,17D,18D,19D,20D
• InChIKey: IBYCFUIIPJMZJH-ADRJYADSSA-N
• XLogP: 11.53
• TPSA: 17.82 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.86
LogP ≤ 5	11.53
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-[3-[10-[9,9-bis(trideuteriomethyl)fluoren-2-yl]-1,2,3,4,5,6,7,8-octadeuterioanthracen-9-yl]phenyl]-2-ethylbenzimidazole?

The IUPAC name of 1-[3-[10-[9,9-bis(trideuteriomethyl)fluoren-2-yl]-1,2,3,4,5,6,7,8-octadeuterioanthracen-9-yl]phenyl]-2-ethylbenzimidazole (CID 169070693) is 1-[3-[10-[9,9-bis(trideuteriomethyl)fluoren-2-yl]-1,2,3,4,5,6,7,8-octadeuterioanthracen-9-yl]phenyl]-2-ethylbenzimidazole.

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

The canonical SMILES for 1-[3-[10-[9,9-bis(trideuteriomethyl)fluoren-2-yl]-1,2,3,4,5,6,7,8-octadeuterioanthracen-9-yl]phenyl]-2-ethylbenzimidazole 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(-c3cccc(-n4c(CC)nc5ccccc54)c3)c2c1[2H].

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

The InChIKey is IBYCFUIIPJMZJH-ADRJYADSSA-N. The full InChI is InChI=1S/C44H34N2/c1-4-41-45-39-22-11-12-23-40(39)46(41)30-15-13-14-28(26-30)42-33-17-5-7-19-35(33)43(36-20-8-6-18-34(36)42)29-24-25-32-31-16-9-10-21-37(31)44(2,3)38(32)27-29/h5-27H,4H2,1-3H3/i2D3,3D3,5D,6D,7D,8D,17D,18D,19D,20D.

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

1-[3-[10-[9,9-bis(trideuteriomethyl)fluoren-2-yl]-1,2,3,4,5,6,7,8-octadeuterioanthracen-9-yl]phenyl]-2-ethylbenzimidazole has a molecular weight of 604.86 g/mol, XLogP of 11.53, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[10-[9,9-bis(trideuteriomethyl)fluoren-2-yl]-1,2,3,4,5,6,7,8-octadeuterioanthracen-9-yl]phenyl]-2-ethylbenzimidazole is sourced from PubChem (CID 169070693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).