2-[6-(1,10-phenanthrolin-2-yl)pyren-1-yl]-1,10-phenanthroline

C40H22N4 — CID 12057509

IUPAC2-[6-(1,10-phenanthrolin-2-yl)pyren-1-yl]-1,10-phenanthroline
SMILESc1cnc2c(c1)ccc1ccc(-c3ccc4ccc5c(-c6ccc7ccc8cccnc8c7n6)ccc6ccc3c4c65)nc12
InChIInChI=1S/C40H22N4/c1-3-25-5-7-27-13-19-33(43-39(27)37(25)41-21-1)29-15-9-23-12-18-32-30(16-10-24-11-17-31(29)35(23)36(24)32)34-20-14-28-8-6-26-4-2-22-42-38(26)40(28)44-34/h1-22H
InChIKeyZSOAJXAGZZKZFS-UHFFFAOYSA-N
MW558.64 g/mol
LogP10.11
Rot. Bonds2

About 2-[6-(1,10-phenanthrolin-2-yl)pyren-1-yl]-1,10-phenanthroline

2-[6-(1,10-phenanthrolin-2-yl)pyren-1-yl]-1,10-phenanthroline (PubChem CID 12057509) has the molecular formula C40H22N4 and a molecular weight of 558.64 g/mol. Its IUPAC name is 2-[6-(1,10-phenanthrolin-2-yl)pyren-1-yl]-1,10-phenanthroline.

Molecular Properties

Compound Name2-[6-(1,10-phenanthrolin-2-yl)pyren-1-yl]-1,10-phenanthroline
PubChem CID12057509
Molecular FormulaC40H22N4
Molecular Weight558.64 g/mol
Exact Mass558.18
IUPAC Name2-[6-(1,10-phenanthrolin-2-yl)pyren-1-yl]-1,10-phenanthroline
SMILESc1cnc2c(c1)ccc1ccc(-c3ccc4ccc5c(-c6ccc7ccc8cccnc8c7n6)ccc6ccc3c4c65)nc12
InChIInChI=1S/C40H22N4/c1-3-25-5-7-27-13-19-33(43-39(27)37(25)41-21-1)29-15-9-23-12-18-32-30(16-10-24-11-17-31(29)35(23)36(24)32)34-20-14-28-8-6-26-4-2-22-42-38(26)40(28)44-34/h1-22H
InChIKeyZSOAJXAGZZKZFS-UHFFFAOYSA-N
XLogP10.11
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.64
LogP ≤ 510.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[6-(1,10-phenanthrolin-2-yl)pyren-1-yl]-1,10-phenanthroline?
The IUPAC name of 2-[6-(1,10-phenanthrolin-2-yl)pyren-1-yl]-1,10-phenanthroline (CID 12057509) is 2-[6-(1,10-phenanthrolin-2-yl)pyren-1-yl]-1,10-phenanthroline.
What is the SMILES notation for 2-[6-(1,10-phenanthrolin-2-yl)pyren-1-yl]-1,10-phenanthroline?
The canonical SMILES for 2-[6-(1,10-phenanthrolin-2-yl)pyren-1-yl]-1,10-phenanthroline is c1cnc2c(c1)ccc1ccc(-c3ccc4ccc5c(-c6ccc7ccc8cccnc8c7n6)ccc6ccc3c4c65)nc12.
What is the InChIKey of 2-[6-(1,10-phenanthrolin-2-yl)pyren-1-yl]-1,10-phenanthroline?
The InChIKey is ZSOAJXAGZZKZFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H22N4/c1-3-25-5-7-27-13-19-33(43-39(27)37(25)41-21-1)29-15-9-23-12-18-32-30(16-10-24-11-17-31(29)35(23)36(24)32)34-20-14-28-8-6-26-4-2-22-42-38(26)40(28)44-34/h1-22H.
What are the key properties of 2-[6-(1,10-phenanthrolin-2-yl)pyren-1-yl]-1,10-phenanthroline?
2-[6-(1,10-phenanthrolin-2-yl)pyren-1-yl]-1,10-phenanthroline has a molecular weight of 558.64 g/mol, XLogP of 10.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(1,10-phenanthrolin-2-yl)pyren-1-yl]-1,10-phenanthroline is sourced from PubChem (CID 12057509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).