1-[4-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]phenyl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole

C45H32N2 — CID 169071917

IUPAC1-[4-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]phenyl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole
SMILES[2H]C([2H])([2H])C([2H])([2H])c1nc2ccccc2n1-c1ccc(-c2ccc(-c3c4ccccc4c(-c4cccc5ccccc45)c4ccccc34)cc2)cc1
InChIInChI=1S/C45H32N2/c1-2-43-46-41-20-9-10-21-42(41)47(43)34-28-26-31(27-29-34)30-22-24-33(25-23-30)44-37-15-5-7-17-39(37)45(40-18-8-6-16-38(40)44)36-19-11-13-32-12-3-4-14-35(32)36/h3-29H,2H2,1H3/i1D3,2D2
InChIKeyRNNDNGNHKRAMHO-ZBJDZAJPSA-N
MW605.80 g/mol
LogP12.05
Rot. Bonds6

About 1-[4-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]phenyl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole

1-[4-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]phenyl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole (PubChem CID 169071917) has the molecular formula C45H32N2 and a molecular weight of 605.80 g/mol. Its IUPAC name is 1-[4-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]phenyl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole.

Molecular Properties

Compound Name1-[4-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]phenyl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole
PubChem CID169071917
Molecular FormulaC45H32N2
Molecular Weight605.80 g/mol
Exact Mass605.29
IUPAC Name1-[4-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]phenyl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole
SMILES[2H]C([2H])([2H])C([2H])([2H])c1nc2ccccc2n1-c1ccc(-c2ccc(-c3c4ccccc4c(-c4cccc5ccccc45)c4ccccc34)cc2)cc1
InChIInChI=1S/C45H32N2/c1-2-43-46-41-20-9-10-21-42(41)47(43)34-28-26-31(27-29-34)30-22-24-33(25-23-30)44-37-15-5-7-17-39(37)45(40-18-8-6-16-38(40)44)36-19-11-13-32-12-3-4-14-35(32)36/h3-29H,2H2,1H3/i1D3,2D2
InChIKeyRNNDNGNHKRAMHO-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-[4-[10-(4-pyridin-2-ylphenyl)anthracen-9-yl]phenyl]benzimidazole
CID 169071081
2-ethyl-1-[4-(10-naphthalen-1-yl-2-phenylanthracen-9-yl)phenyl]benzimidazole
CID 166043047
1-[4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole
CID 169071363
2-(1,1,2,2,2-pentadeuterioethyl)-1-[4-[10-(3-pyridin-3-ylphenyl)anthracen-9-yl]phenyl]benzimidazole
CID 169070710
1-[4-[4-[10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]phenyl]phenyl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole
CID 169070751
2-(1,1,2,2,2-pentadeuterioethyl)-1-[6-[10-(3-phenylphenyl)anthracen-9-yl]naphthalen-2-yl]benzimidazole
CID 169070426
2-ethyl-1-[4-[3-[4-[4-[5-[10-[4-(2-ethylbenzimidazol-1-yl)phenyl]-2-naphthalen-1-ylanthracen-9-yl]naphthalen-2-yl]phenyl]phenyl]-10-naphthalen-1-ylanthracen-9-yl]phenyl]benzimidazole
CID 167191942
2-ethyl-1-[4-[3-(10-naphthalen-1-yl-2-phenylanthracen-9-yl)phenyl]phenyl]benzimidazole
CID 166043163
2-ethyl-1-[4-[3-naphthalen-1-yl-10-(4-phenylphenyl)anthracen-9-yl]phenyl]benzimidazole
CID 166042959
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-[4-[4-(10-dibenzothiophen-2-yl-3-phenylanthracen-9-yl)phenyl]phenyl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole
CID 169071770
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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]phenyl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole?
The IUPAC name of 1-[4-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]phenyl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole (CID 169071917) is 1-[4-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]phenyl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole.
What is the SMILES notation for 1-[4-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]phenyl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole?
The canonical SMILES for 1-[4-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]phenyl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole is [2H]C([2H])([2H])C([2H])([2H])c1nc2ccccc2n1-c1ccc(-c2ccc(-c3c4ccccc4c(-c4cccc5ccccc45)c4ccccc34)cc2)cc1.
What is the InChIKey of 1-[4-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]phenyl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole?
The InChIKey is RNNDNGNHKRAMHO-ZBJDZAJPSA-N. The full InChI is InChI=1S/C45H32N2/c1-2-43-46-41-20-9-10-21-42(41)47(43)34-28-26-31(27-29-34)30-22-24-33(25-23-30)44-37-15-5-7-17-39(37)45(40-18-8-6-16-38(40)44)36-19-11-13-32-12-3-4-14-35(32)36/h3-29H,2H2,1H3/i1D3,2D2.
What are the key properties of 1-[4-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]phenyl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole?
1-[4-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]phenyl]-2-(1,1,2,2,2-pentadeuterioethyl)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 1-[4-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]phenyl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole is sourced from PubChem (CID 169071917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).