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

C45H32N2 — CID 169070861

IUPAC1-[6-[9,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-2-yl]naphthalen-2-yl]-2-ethylbenzimidazole
SMILES[2H]c1c([2H])c([2H])c(-c2c3ccccc3c(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c3cc(-c4ccc5cc(-n6c(CC)nc7ccccc76)ccc5c4)ccc23)c([2H])c1[2H]
InChIInChI=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/i3D,4D,5D,6D,7D,8D,13D,14D,15D,16D
InChIKeyVWUZEHRWJWRSCD-IJZHXCAGSA-N
MW610.83 g/mol
LogP12.05
Rot. Bonds5

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

1-[6-[9,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-2-yl]naphthalen-2-yl]-2-ethylbenzimidazole (PubChem CID 169070861) has the molecular formula C45H32N2 and a molecular weight of 610.83 g/mol. Its IUPAC name is 1-[6-[9,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-2-yl]naphthalen-2-yl]-2-ethylbenzimidazole.

Molecular Properties

Compound Name1-[6-[9,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-2-yl]naphthalen-2-yl]-2-ethylbenzimidazole
PubChem CID169070861
Molecular FormulaC45H32N2
Molecular Weight610.83 g/mol
Exact Mass610.32
IUPAC Name1-[6-[9,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-2-yl]naphthalen-2-yl]-2-ethylbenzimidazole
SMILES[2H]c1c([2H])c([2H])c(-c2c3ccccc3c(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c3cc(-c4ccc5cc(-n6c(CC)nc7ccccc76)ccc5c4)ccc23)c([2H])c1[2H]
InChIInChI=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/i3D,4D,5D,6D,7D,8D,13D,14D,15D,16D
InChIKeyVWUZEHRWJWRSCD-IJZHXCAGSA-N
XLogP12.05
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.83
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-ethyl-1-[6-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]naphthalen-2-yl]benzimidazole
CID 169070387
1-[6-[10-[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphthalen-2-yl]-2-ethylbenzimidazole
CID 169071183
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-ethyl-1-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)-3-phenylanthracen-9-yl]phenyl]benzimidazole
CID 169071743
1-[6-(9,10-diphenylanthracen-2-yl)naphthalen-2-yl]-2-ethylbenzimidazole
CID 170235698
2-ethyl-1-[3-[3-(2,3,4,5,6-pentadeuteriophenyl)-10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]benzimidazole
CID 169070733
2-ethyl-1-[4-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]phenyl]benzimidazole
CID 169071344
2-ethyl-1-[6-(10-naphthalen-2-yl-2-phenylanthracen-9-yl)naphthalen-2-yl]benzimidazole
CID 166043075
2-ethyl-1-[3-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]benzimidazole
CID 169070919
1-naphthalen-2-yl-2-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)-3-phenylanthracen-9-yl]phenyl]benzimidazole
CID 169072069
1-[4-[10-[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,2,3,4,5,6,7,8-octadeuterioanthracen-9-yl]phenyl]-2-ethylbenzimidazole
CID 169070890
2-ethyl-1-[2-[3-(2,3,4,5,6-pentadeuteriophenyl)-10-phenylanthracen-9-yl]phenyl]benzimidazole
CID 169071719

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-ethylbenzimidazole?
The IUPAC name of 1-[6-[9,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-2-yl]naphthalen-2-yl]-2-ethylbenzimidazole (CID 169070861) is 1-[6-[9,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-2-yl]naphthalen-2-yl]-2-ethylbenzimidazole.
What is the SMILES notation for 1-[6-[9,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-2-yl]naphthalen-2-yl]-2-ethylbenzimidazole?
The canonical SMILES for 1-[6-[9,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-2-yl]naphthalen-2-yl]-2-ethylbenzimidazole is [2H]c1c([2H])c([2H])c(-c2c3ccccc3c(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c3cc(-c4ccc5cc(-n6c(CC)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-ethylbenzimidazole?
The InChIKey is VWUZEHRWJWRSCD-IJZHXCAGSA-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/i3D,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-ethylbenzimidazole?
1-[6-[9,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-2-yl]naphthalen-2-yl]-2-ethylbenzimidazole has a molecular weight of 610.83 g/mol, XLogP of 12.05, 5 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-ethylbenzimidazole is sourced from PubChem (CID 169070861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).