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

C45H30N2 — CID 169072078

IUPAC2-[4-[9,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-2-yl]phenyl]-1-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole
SMILES[2H]c1c([2H])c([2H])c(-c2c3ccccc3c(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c3cc(-c4ccc(-c5nc6ccccc6n5-c5c([2H])c([2H])c([2H])c([2H])c5[2H])cc4)ccc23)c([2H])c1[2H]
InChIInChI=1S/C45H30N2/c1-4-14-32(15-5-1)43-37-20-10-11-21-38(37)44(33-16-6-2-7-17-33)40-30-35(28-29-39(40)43)31-24-26-34(27-25-31)45-46-41-22-12-13-23-42(41)47(45)36-18-8-3-9-19-36/h1-30H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,14D,15D,16D,17D,18D,19D
InChIKeyHYHGNUIIMUDPLD-FDBMHCAQSA-N
MW613.84 g/mol
LogP12.00
Rot. Bonds5

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

2-[4-[9,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-2-yl]phenyl]-1-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole (PubChem CID 169072078) has the molecular formula C45H30N2 and a molecular weight of 613.84 g/mol. Its IUPAC name is 2-[4-[9,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-2-yl]phenyl]-1-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole.

Molecular Properties

Compound Name2-[4-[9,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-2-yl]phenyl]-1-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole
PubChem CID169072078
Molecular FormulaC45H30N2
Molecular Weight613.84 g/mol
Exact Mass613.34
IUPAC Name2-[4-[9,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-2-yl]phenyl]-1-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole
SMILES[2H]c1c([2H])c([2H])c(-c2c3ccccc3c(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c3cc(-c4ccc(-c5nc6ccccc6n5-c5c([2H])c([2H])c([2H])c([2H])c5[2H])cc4)ccc23)c([2H])c1[2H]
InChIInChI=1S/C45H30N2/c1-4-14-32(15-5-1)43-37-20-10-11-21-38(37)44(33-16-6-2-7-17-33)40-30-35(28-29-39(40)43)31-24-26-34(27-25-31)45-46-41-22-12-13-23-42(41)47(45)36-18-8-3-9-19-36/h1-30H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,14D,15D,16D,17D,18D,19D
InChIKeyHYHGNUIIMUDPLD-FDBMHCAQSA-N
XLogP12.00
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.84
LogP ≤ 512.00
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

1-[4-[9,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-2-yl]phenyl]-2-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole
CID 169070489
1-(2,3,4,5,6-pentadeuteriophenyl)-2-[3-[3-(2,3,4,5,6-pentadeuteriophenyl)-10-phenylanthracen-9-yl]phenyl]benzimidazole
CID 169070695
2-[10-(2,3,4,5,6-pentadeuteriophenyl)-3-phenylanthracen-9-yl]-1-phenylbenzimidazole
CID 169070172
1-naphthalen-2-yl-2-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)-3-phenylanthracen-9-yl]phenyl]benzimidazole
CID 169072069
1-(2,3,4,5,6-pentadeuteriophenyl)-2-[2-[3-(2,3,4,5,6-pentadeuteriophenyl)-10-phenylanthracen-9-yl]phenyl]benzimidazole
CID 169072139
2-(2,3,4,5,6-pentadeuteriophenyl)-1-[3-[3-(2,3,4,5,6-pentadeuteriophenyl)-10-phenylanthracen-9-yl]phenyl]benzimidazole
CID 169071800
1-[4-(9,10-diphenylanthracen-2-yl)phenyl]-2-phenylbenzimidazole
CID 58953815
2-[4-(9,10-diphenylanthracen-2-yl)phenyl]-1-phenylbenzimidazole
CID 20771538
2-[4-[10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]phenyl]-1-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole
CID 169070043
2-(2,3,4,5,6-pentadeuteriophenyl)-1-[3-(2,3,4,5,6-pentadeuteriophenyl)-10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]benzimidazole
CID 169070756
2-(2,3,4,5,6-pentadeuteriophenyl)-1-[4-(10-phenylanthracen-9-yl)phenyl]benzimidazole
CID 169070140
2-ethyl-1-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)-3-phenylanthracen-9-yl]phenyl]benzimidazole
CID 169071743

Frequently Asked Questions

What is the IUPAC name of 2-[4-[9,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-2-yl]phenyl]-1-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole?
The IUPAC name of 2-[4-[9,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-2-yl]phenyl]-1-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole (CID 169072078) is 2-[4-[9,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-2-yl]phenyl]-1-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole.
What is the SMILES notation for 2-[4-[9,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-2-yl]phenyl]-1-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole?
The canonical SMILES for 2-[4-[9,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-2-yl]phenyl]-1-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole is [2H]c1c([2H])c([2H])c(-c2c3ccccc3c(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c3cc(-c4ccc(-c5nc6ccccc6n5-c5c([2H])c([2H])c([2H])c([2H])c5[2H])cc4)ccc23)c([2H])c1[2H].
What is the InChIKey of 2-[4-[9,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-2-yl]phenyl]-1-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole?
The InChIKey is HYHGNUIIMUDPLD-FDBMHCAQSA-N. The full InChI is InChI=1S/C45H30N2/c1-4-14-32(15-5-1)43-37-20-10-11-21-38(37)44(33-16-6-2-7-17-33)40-30-35(28-29-39(40)43)31-24-26-34(27-25-31)45-46-41-22-12-13-23-42(41)47(45)36-18-8-3-9-19-36/h1-30H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,14D,15D,16D,17D,18D,19D.
What are the key properties of 2-[4-[9,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-2-yl]phenyl]-1-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole?
2-[4-[9,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-2-yl]phenyl]-1-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole has a molecular weight of 613.84 g/mol, XLogP of 12.00, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[9,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-2-yl]phenyl]-1-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole is sourced from PubChem (CID 169072078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).