1-[6-[9,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-2-yl]naphthalen-2-yl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole

C45H32N2 — CID 169070108

About 1-[6-[9,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-2-yl]naphthalen-2-yl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole

1-[6-[9,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-2-yl]naphthalen-2-yl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole (PubChem CID 169070108) has the molecular formula C45H32N2 and a molecular weight of 615.86 g/mol. Its IUPAC name is 1-[6-[9,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-2-yl]naphthalen-2-yl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole.

Molecular Properties

• Compound Name: 1-[6-[9,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-2-yl]naphthalen-2-yl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole
• PubChem CID: 169070108
• Molecular Formula: C45H32N2
• Molecular Weight: 615.86 g/mol
• Exact Mass: 615.35
• IUPAC Name: 1-[6-[9,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-2-yl]naphthalen-2-yl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2c3ccccc3c(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c3cc(-c4ccc5cc(-n6c(C([2H])([2H])C([2H])([2H])[2H])nc7ccccc76)ccc5c4)ccc23)c([2H])c1[2H]
• InChI: InChI=1S/C45H32N2/c1-2-43-46-41-19-11-12-20-42(41)47(43)36-25-23-33-27-32(21-22-34(33)28-36)35-24-26-39-40(29-35)45(31-15-7-4-8-16-31)38-18-10-9-17-37(38)44(39)30-13-5-3-6-14-30/h3-29H,2H2,1H3/i1D3,2D2,3D,4D,5D,6D,7D,8D,13D,14D,15D,16D
• InChIKey: VWUZEHRWJWRSCD-SRBVDVQMSA-N
• XLogP: 12.05
• TPSA: 17.82 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.86
LogP ≤ 5	12.05
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-[6-[9,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-2-yl]naphthalen-2-yl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole?

The IUPAC name of 1-[6-[9,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-2-yl]naphthalen-2-yl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole (CID 169070108) is 1-[6-[9,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-2-yl]naphthalen-2-yl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole.

What is the SMILES notation for 1-[6-[9,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-2-yl]naphthalen-2-yl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole?

The canonical SMILES for 1-[6-[9,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-2-yl]naphthalen-2-yl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole is [2H]c1c([2H])c([2H])c(-c2c3ccccc3c(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c3cc(-c4ccc5cc(-n6c(C([2H])([2H])C([2H])([2H])[2H])nc7ccccc76)ccc5c4)ccc23)c([2H])c1[2H].

What is the InChIKey of 1-[6-[9,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-2-yl]naphthalen-2-yl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole?

The InChIKey is VWUZEHRWJWRSCD-SRBVDVQMSA-N. The full InChI is InChI=1S/C45H32N2/c1-2-43-46-41-19-11-12-20-42(41)47(43)36-25-23-33-27-32(21-22-34(33)28-36)35-24-26-39-40(29-35)45(31-15-7-4-8-16-31)38-18-10-9-17-37(38)44(39)30-13-5-3-6-14-30/h3-29H,2H2,1H3/i1D3,2D2,3D,4D,5D,6D,7D,8D,13D,14D,15D,16D.

What are the key properties of 1-[6-[9,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-2-yl]naphthalen-2-yl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole?

1-[6-[9,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-2-yl]naphthalen-2-yl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole has a molecular weight of 615.86 g/mol, XLogP of 12.05, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[9,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-2-yl]naphthalen-2-yl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole is sourced from PubChem (CID 169070108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).