2-[10-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)anthracen-9-yl]-1H-imidazo[4,5-f][1,10]phenanthroline

C40H22N8 — CID 134692341

IUPAC2-[10-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)anthracen-9-yl]-1H-imidazo[4,5-f][1,10]phenanthroline
SMILESc1ccc2c(-c3nc4c5cccnc5c5ncccc5c4[nH]3)c3ccccc3c(-c3nc4c5cccnc5c5ncccc5c4[nH]3)c2c1
InChIInChI=1S/C40H22N8/c1-2-10-22-21(9-1)29(39-45-35-25-13-5-17-41-31(25)32-26(36(35)46-39)14-6-18-42-32)23-11-3-4-12-24(23)30(22)40-47-37-27-15-7-19-43-33(27)34-28(38(37)48-40)16-8-20-44-34/h1-20H,(H,45,46)(H,47,48)
InChIKeyZSKXGPBJECGZAA-UHFFFAOYSA-N
MW614.67 g/mol
LogP9.27
Rot. Bonds2

About 2-[10-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)anthracen-9-yl]-1H-imidazo[4,5-f][1,10]phenanthroline

2-[10-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)anthracen-9-yl]-1H-imidazo[4,5-f][1,10]phenanthroline (PubChem CID 134692341) has the molecular formula C40H22N8 and a molecular weight of 614.67 g/mol. Its IUPAC name is 2-[10-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)anthracen-9-yl]-1H-imidazo[4,5-f][1,10]phenanthroline.

Molecular Properties

Compound Name2-[10-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)anthracen-9-yl]-1H-imidazo[4,5-f][1,10]phenanthroline
PubChem CID134692341
Molecular FormulaC40H22N8
Molecular Weight614.67 g/mol
Exact Mass614.20
IUPAC Name2-[10-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)anthracen-9-yl]-1H-imidazo[4,5-f][1,10]phenanthroline
SMILESc1ccc2c(-c3nc4c5cccnc5c5ncccc5c4[nH]3)c3ccccc3c(-c3nc4c5cccnc5c5ncccc5c4[nH]3)c2c1
InChIInChI=1S/C40H22N8/c1-2-10-22-21(9-1)29(39-45-35-25-13-5-17-41-31(25)32-26(36(35)46-39)14-6-18-42-32)23-11-3-4-12-24(23)30(22)40-47-37-27-15-7-19-43-33(27)34-28(38(37)48-40)16-8-20-44-34/h1-20H,(H,45,46)(H,47,48)
InChIKeyZSKXGPBJECGZAA-UHFFFAOYSA-N
XLogP9.27
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.67
LogP ≤ 59.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 2-[10-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)anthracen-9-yl]-1H-imidazo[4,5-f][1,10]phenanthroline?
The IUPAC name of 2-[10-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)anthracen-9-yl]-1H-imidazo[4,5-f][1,10]phenanthroline (CID 134692341) is 2-[10-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)anthracen-9-yl]-1H-imidazo[4,5-f][1,10]phenanthroline.
What is the SMILES notation for 2-[10-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)anthracen-9-yl]-1H-imidazo[4,5-f][1,10]phenanthroline?
The canonical SMILES for 2-[10-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)anthracen-9-yl]-1H-imidazo[4,5-f][1,10]phenanthroline is c1ccc2c(-c3nc4c5cccnc5c5ncccc5c4[nH]3)c3ccccc3c(-c3nc4c5cccnc5c5ncccc5c4[nH]3)c2c1.
What is the InChIKey of 2-[10-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)anthracen-9-yl]-1H-imidazo[4,5-f][1,10]phenanthroline?
The InChIKey is ZSKXGPBJECGZAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H22N8/c1-2-10-22-21(9-1)29(39-45-35-25-13-5-17-41-31(25)32-26(36(35)46-39)14-6-18-42-32)23-11-3-4-12-24(23)30(22)40-47-37-27-15-7-19-43-33(27)34-28(38(37)48-40)16-8-20-44-34/h1-20H,(H,45,46)(H,47,48).
What are the key properties of 2-[10-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)anthracen-9-yl]-1H-imidazo[4,5-f][1,10]phenanthroline?
2-[10-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)anthracen-9-yl]-1H-imidazo[4,5-f][1,10]phenanthroline has a molecular weight of 614.67 g/mol, XLogP of 9.27, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[10-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)anthracen-9-yl]-1H-imidazo[4,5-f][1,10]phenanthroline is sourced from PubChem (CID 134692341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).