2-[4-(10-phenylanthracen-9-yl)phenyl]-9-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,10-phenanthroline

C57H36N4 — CID 122578272

IUPAC2-[4-(10-phenylanthracen-9-yl)phenyl]-9-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,10-phenanthroline
SMILESc1ccc(-c2c3ccccc3c(-c3ccc(-c4ccc5ccc6ccc(-c7ccc(-c8nc9ccccc9n8-c8ccccc8)cc7)nc6c5n4)cc3)c3ccccc23)cc1
InChIInChI=1S/C57H36N4/c1-3-13-39(14-4-1)53-45-17-7-9-19-47(45)54(48-20-10-8-18-46(48)53)40-27-23-37(24-28-40)49-35-33-41-29-30-42-34-36-50(59-56(42)55(41)58-49)38-25-31-43(32-26-38)57-60-51-21-11-12-22-52(51)61(57)44-15-5-2-6-16-44/h1-36H
InChIKeyCHDOKZMKIBPAME-UHFFFAOYSA-N
MW776.94 g/mol
LogP14.76
Rot. Bonds6

About 2-[4-(10-phenylanthracen-9-yl)phenyl]-9-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,10-phenanthroline

2-[4-(10-phenylanthracen-9-yl)phenyl]-9-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,10-phenanthroline (PubChem CID 122578272) has the molecular formula C57H36N4 and a molecular weight of 776.94 g/mol. Its IUPAC name is 2-[4-(10-phenylanthracen-9-yl)phenyl]-9-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,10-phenanthroline.

Molecular Properties

Compound Name2-[4-(10-phenylanthracen-9-yl)phenyl]-9-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,10-phenanthroline
PubChem CID122578272
Molecular FormulaC57H36N4
Molecular Weight776.94 g/mol
Exact Mass776.29
IUPAC Name2-[4-(10-phenylanthracen-9-yl)phenyl]-9-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,10-phenanthroline
SMILESc1ccc(-c2c3ccccc3c(-c3ccc(-c4ccc5ccc6ccc(-c7ccc(-c8nc9ccccc9n8-c8ccccc8)cc7)nc6c5n4)cc3)c3ccccc23)cc1
InChIInChI=1S/C57H36N4/c1-3-13-39(14-4-1)53-45-17-7-9-19-47(45)54(48-20-10-8-18-46(48)53)40-27-23-37(24-28-40)49-35-33-41-29-30-42-34-36-50(59-56(42)55(41)58-49)38-25-31-43(32-26-38)57-60-51-21-11-12-22-52(51)61(57)44-15-5-2-6-16-44/h1-36H
InChIKeyCHDOKZMKIBPAME-UHFFFAOYSA-N
XLogP14.76
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.94
LogP ≤ 514.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-[10-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]quinolin-8-ol
CID 136502691
1-phenyl-2-[4-(12-phenyltetracen-5-yl)phenyl]benzimidazole
CID 168827474
2-[4-(9,10-diphenylanthracen-2-yl)phenyl]-1-phenylbenzimidazole
CID 20771538
2-[4-[10-(4-bromophenyl)anthracen-9-yl]phenyl]-1-phenylbenzimidazole
CID 58037722
7-phenyl-2-[6-[4-(2-phenylbenzimidazol-1-yl)phenyl]anthracen-2-yl]benzo[b][1,10]phenanthroline;7-phenyl-2-[10-[4-(2-phenylbenzimidazol-1-yl)phenyl]anthracen-9-yl]benzo[b][1,10]phenanthroline
CID 157434289
2-[4-[10-[6-[10-(4-methylphenyl)anthracen-9-yl]naphthalen-2-yl]anthracen-9-yl]phenyl]-1-phenylbenzimidazole
CID 58894895
1-[4-(9,10-diphenylanthracen-2-yl)phenyl]-2-phenylbenzimidazole
CID 58953815
2-phenyl-1-[4-[10-(2-phenylphenyl)anthracen-9-yl]phenyl]benzimidazole
CID 87412319
1-phenyl-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]benzimidazole
CID 18629889
2-[4-(10-methylphenanthren-9-yl)phenyl]-1-phenylbenzimidazole
CID 166656592
2-[4-[10-(6-methylnaphthalen-2-yl)anthracen-9-yl]phenyl]-1-phenylbenzimidazole
CID 58876120
5-(10-naphtho[2,3-b][1]benzofuran-2-ylanthracen-9-yl)-1,2-diphenylbenzimidazole;2-[4-(10-naphtho[2,3-b][1]benzofuran-2-ylanthracen-9-yl)phenyl]-1,10-phenanthroline;1-[4-(10-naphtho[2,3-b][1]benzofuran-2-ylanthracen-9-yl)phenyl]-2-phenylbenzimidazole
CID 162237267

Frequently Asked Questions

What is the IUPAC name of 2-[4-(10-phenylanthracen-9-yl)phenyl]-9-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,10-phenanthroline?
The IUPAC name of 2-[4-(10-phenylanthracen-9-yl)phenyl]-9-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,10-phenanthroline (CID 122578272) is 2-[4-(10-phenylanthracen-9-yl)phenyl]-9-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,10-phenanthroline.
What is the SMILES notation for 2-[4-(10-phenylanthracen-9-yl)phenyl]-9-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,10-phenanthroline?
The canonical SMILES for 2-[4-(10-phenylanthracen-9-yl)phenyl]-9-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,10-phenanthroline is c1ccc(-c2c3ccccc3c(-c3ccc(-c4ccc5ccc6ccc(-c7ccc(-c8nc9ccccc9n8-c8ccccc8)cc7)nc6c5n4)cc3)c3ccccc23)cc1.
What is the InChIKey of 2-[4-(10-phenylanthracen-9-yl)phenyl]-9-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,10-phenanthroline?
The InChIKey is CHDOKZMKIBPAME-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H36N4/c1-3-13-39(14-4-1)53-45-17-7-9-19-47(45)54(48-20-10-8-18-46(48)53)40-27-23-37(24-28-40)49-35-33-41-29-30-42-34-36-50(59-56(42)55(41)58-49)38-25-31-43(32-26-38)57-60-51-21-11-12-22-52(51)61(57)44-15-5-2-6-16-44/h1-36H.
What are the key properties of 2-[4-(10-phenylanthracen-9-yl)phenyl]-9-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,10-phenanthroline?
2-[4-(10-phenylanthracen-9-yl)phenyl]-9-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,10-phenanthroline has a molecular weight of 776.94 g/mol, XLogP of 14.76, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(10-phenylanthracen-9-yl)phenyl]-9-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,10-phenanthroline is sourced from PubChem (CID 122578272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).