2-(1,1,2,2,2-pentadeuterioethyl)-1-[6-[10-(3-phenylphenyl)anthracen-9-yl]naphthalen-2-yl]benzimidazole

C45H32N2 — CID 169070426

IUPAC2-(1,1,2,2,2-pentadeuterioethyl)-1-[6-[10-(3-phenylphenyl)anthracen-9-yl]naphthalen-2-yl]benzimidazole
SMILES[2H]C([2H])([2H])C([2H])([2H])c1nc2ccccc2n1-c1ccc2cc(-c3c4ccccc4c(-c4cccc(-c5ccccc5)c4)c4ccccc34)ccc2c1
InChIInChI=1S/C45H32N2/c1-2-43-46-41-21-10-11-22-42(41)47(43)36-26-25-32-28-35(24-23-33(32)29-36)45-39-19-8-6-17-37(39)44(38-18-7-9-20-40(38)45)34-16-12-15-31(27-34)30-13-4-3-5-14-30/h3-29H,2H2,1H3/i1D3,2D2
InChIKeyFXLSOSBQVVWELK-ZBJDZAJPSA-N
MW605.80 g/mol
LogP12.05
Rot. Bonds6

About 2-(1,1,2,2,2-pentadeuterioethyl)-1-[6-[10-(3-phenylphenyl)anthracen-9-yl]naphthalen-2-yl]benzimidazole

2-(1,1,2,2,2-pentadeuterioethyl)-1-[6-[10-(3-phenylphenyl)anthracen-9-yl]naphthalen-2-yl]benzimidazole (PubChem CID 169070426) has the molecular formula C45H32N2 and a molecular weight of 605.80 g/mol. Its IUPAC name is 2-(1,1,2,2,2-pentadeuterioethyl)-1-[6-[10-(3-phenylphenyl)anthracen-9-yl]naphthalen-2-yl]benzimidazole.

Molecular Properties

Compound Name2-(1,1,2,2,2-pentadeuterioethyl)-1-[6-[10-(3-phenylphenyl)anthracen-9-yl]naphthalen-2-yl]benzimidazole
PubChem CID169070426
Molecular FormulaC45H32N2
Molecular Weight605.80 g/mol
Exact Mass605.29
IUPAC Name2-(1,1,2,2,2-pentadeuterioethyl)-1-[6-[10-(3-phenylphenyl)anthracen-9-yl]naphthalen-2-yl]benzimidazole
SMILES[2H]C([2H])([2H])C([2H])([2H])c1nc2ccccc2n1-c1ccc2cc(-c3c4ccccc4c(-c4cccc(-c5ccccc5)c4)c4ccccc34)ccc2c1
InChIInChI=1S/C45H32N2/c1-2-43-46-41-21-10-11-22-42(41)47(43)36-26-25-32-28-35(24-23-33(32)29-36)45-39-19-8-6-17-37(39)44(38-18-7-9-20-40(38)45)34-16-12-15-31(27-34)30-13-4-3-5-14-30/h3-29H,2H2,1H3/i1D3,2D2
InChIKeyFXLSOSBQVVWELK-ZBJDZAJPSA-N
XLogP12.05
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.80
LogP ≤ 512.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(1,1,2,2,2-pentadeuterioethyl)-1-[3-[3-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]phenyl]benzimidazole
CID 169071794
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
2-(1,1,2,2,2-pentadeuterioethyl)-1-[4-[10-(3-pyridin-3-ylphenyl)anthracen-9-yl]phenyl]benzimidazole
CID 169070710
2-ethyl-1-[6-(10-naphthalen-2-yl-2-phenylanthracen-9-yl)naphthalen-2-yl]benzimidazole
CID 166043075
1-[4-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]phenyl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole
CID 169071917
1-[4-[4-(10-dibenzothiophen-2-yl-3-phenylanthracen-9-yl)phenyl]phenyl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole
CID 169071770
1-[6-(9,10-diphenylanthracen-2-yl)naphthalen-2-yl]-2-ethylbenzimidazole
CID 170235698
2-ethyl-1-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]benzimidazole
CID 170235572
2-(1,1,2,2,2-pentadeuterioethyl)-1-[2-[10-(3-pyridin-4-ylphenyl)anthracen-9-yl]phenyl]benzimidazole
CID 169070441
2-ethyl-1-[4-[3-(10-naphthalen-1-yl-2-phenylanthracen-9-yl)phenyl]phenyl]benzimidazole
CID 166043163
1-[4-[3,10-bis(4-phenylphenyl)anthracen-9-yl]phenyl]-2-ethylbenzimidazole;2-ethyl-1-[4-(10-naphthalen-1-yl-3-naphthalen-2-ylanthracen-9-yl)phenyl]benzimidazole;2-ethyl-1-[4-[3-(2-phenylphenyl)-10-(4-phenylphenyl)anthracen-9-yl]phenyl]benzimidazole;2-ethyl-1-[4-[3-(3-phenylphenyl)-10-(4-phenylphenyl)anthracen-9-yl]phenyl]benzimidazole
CID 167535306
1-[6-[10-[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphthalen-2-yl]-2-ethylbenzimidazole
CID 169071183

Frequently Asked Questions

What is the IUPAC name of 2-(1,1,2,2,2-pentadeuterioethyl)-1-[6-[10-(3-phenylphenyl)anthracen-9-yl]naphthalen-2-yl]benzimidazole?
The IUPAC name of 2-(1,1,2,2,2-pentadeuterioethyl)-1-[6-[10-(3-phenylphenyl)anthracen-9-yl]naphthalen-2-yl]benzimidazole (CID 169070426) is 2-(1,1,2,2,2-pentadeuterioethyl)-1-[6-[10-(3-phenylphenyl)anthracen-9-yl]naphthalen-2-yl]benzimidazole.
What is the SMILES notation for 2-(1,1,2,2,2-pentadeuterioethyl)-1-[6-[10-(3-phenylphenyl)anthracen-9-yl]naphthalen-2-yl]benzimidazole?
The canonical SMILES for 2-(1,1,2,2,2-pentadeuterioethyl)-1-[6-[10-(3-phenylphenyl)anthracen-9-yl]naphthalen-2-yl]benzimidazole is [2H]C([2H])([2H])C([2H])([2H])c1nc2ccccc2n1-c1ccc2cc(-c3c4ccccc4c(-c4cccc(-c5ccccc5)c4)c4ccccc34)ccc2c1.
What is the InChIKey of 2-(1,1,2,2,2-pentadeuterioethyl)-1-[6-[10-(3-phenylphenyl)anthracen-9-yl]naphthalen-2-yl]benzimidazole?
The InChIKey is FXLSOSBQVVWELK-ZBJDZAJPSA-N. The full InChI is InChI=1S/C45H32N2/c1-2-43-46-41-21-10-11-22-42(41)47(43)36-26-25-32-28-35(24-23-33(32)29-36)45-39-19-8-6-17-37(39)44(38-18-7-9-20-40(38)45)34-16-12-15-31(27-34)30-13-4-3-5-14-30/h3-29H,2H2,1H3/i1D3,2D2.
What are the key properties of 2-(1,1,2,2,2-pentadeuterioethyl)-1-[6-[10-(3-phenylphenyl)anthracen-9-yl]naphthalen-2-yl]benzimidazole?
2-(1,1,2,2,2-pentadeuterioethyl)-1-[6-[10-(3-phenylphenyl)anthracen-9-yl]naphthalen-2-yl]benzimidazole has a molecular weight of 605.80 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 2-(1,1,2,2,2-pentadeuterioethyl)-1-[6-[10-(3-phenylphenyl)anthracen-9-yl]naphthalen-2-yl]benzimidazole is sourced from PubChem (CID 169070426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).