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

C32H18N8 — CID 15492639

IUPAC2-[4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)phenyl]-1H-imidazo[4,5-f][1,10]phenanthroline
SMILESc1cnc2c(c1)c1nc(-c3ccc(-c4nc5c6cccnc6c6ncccc6c5[nH]4)cc3)[nH]c1c1cccnc12
InChIInChI=1S/C32H18N8/c1-5-19-23(33-13-1)24-20(6-2-14-34-24)28-27(19)37-31(38-28)17-9-11-18(12-10-17)32-39-29-21-7-3-15-35-25(21)26-22(30(29)40-32)8-4-16-36-26/h1-16H,(H,37,38)(H,39,40)
InChIKeyFLGPSSWEPWJHPI-UHFFFAOYSA-N
MW514.55 g/mol
LogP6.97
Rot. Bonds2

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

2-[4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)phenyl]-1H-imidazo[4,5-f][1,10]phenanthroline (PubChem CID 15492639) has the molecular formula C32H18N8 and a molecular weight of 514.55 g/mol. Its IUPAC name is 2-[4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)phenyl]-1H-imidazo[4,5-f][1,10]phenanthroline.

Molecular Properties

Compound Name2-[4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)phenyl]-1H-imidazo[4,5-f][1,10]phenanthroline
PubChem CID15492639
Molecular FormulaC32H18N8
Molecular Weight514.55 g/mol
Exact Mass514.17
IUPAC Name2-[4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)phenyl]-1H-imidazo[4,5-f][1,10]phenanthroline
SMILESc1cnc2c(c1)c1nc(-c3ccc(-c4nc5c6cccnc6c6ncccc6c5[nH]4)cc3)[nH]c1c1cccnc12
InChIInChI=1S/C32H18N8/c1-5-19-23(33-13-1)24-20(6-2-14-34-24)28-27(19)37-31(38-28)17-9-11-18(12-10-17)32-39-29-21-7-3-15-35-25(21)26-22(30(29)40-32)8-4-16-36-26/h1-16H,(H,37,38)(H,39,40)
InChIKeyFLGPSSWEPWJHPI-UHFFFAOYSA-N
XLogP6.97
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.55
LogP ≤ 56.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)phenyl]-1H-imidazo[4,5-f][1,10]phenanthroline?
The IUPAC name of 2-[4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)phenyl]-1H-imidazo[4,5-f][1,10]phenanthroline (CID 15492639) is 2-[4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)phenyl]-1H-imidazo[4,5-f][1,10]phenanthroline.
What is the SMILES notation for 2-[4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)phenyl]-1H-imidazo[4,5-f][1,10]phenanthroline?
The canonical SMILES for 2-[4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)phenyl]-1H-imidazo[4,5-f][1,10]phenanthroline is c1cnc2c(c1)c1nc(-c3ccc(-c4nc5c6cccnc6c6ncccc6c5[nH]4)cc3)[nH]c1c1cccnc12.
What is the InChIKey of 2-[4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)phenyl]-1H-imidazo[4,5-f][1,10]phenanthroline?
The InChIKey is FLGPSSWEPWJHPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H18N8/c1-5-19-23(33-13-1)24-20(6-2-14-34-24)28-27(19)37-31(38-28)17-9-11-18(12-10-17)32-39-29-21-7-3-15-35-25(21)26-22(30(29)40-32)8-4-16-36-26/h1-16H,(H,37,38)(H,39,40).
What are the key properties of 2-[4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)phenyl]-1H-imidazo[4,5-f][1,10]phenanthroline?
2-[4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)phenyl]-1H-imidazo[4,5-f][1,10]phenanthroline has a molecular weight of 514.55 g/mol, XLogP of 6.97, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)phenyl]-1H-imidazo[4,5-f][1,10]phenanthroline is sourced from PubChem (CID 15492639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).