5-[4-(1,10-phenanthrolin-5-yl)phenyl]-1,10-phenanthroline

C30H18N4 — CID 102191848

IUPAC5-[4-(1,10-phenanthrolin-5-yl)phenyl]-1,10-phenanthroline
SMILESc1cnc2c(c1)cc(-c1ccc(-c3cc4cccnc4c4ncccc34)cc1)c1cccnc12
InChIInChI=1S/C30H18N4/c1-5-21-17-25(23-7-3-15-33-29(23)27(21)31-13-1)19-9-11-20(12-10-19)26-18-22-6-2-14-32-28(22)30-24(26)8-4-16-34-30/h1-18H
InChIKeyXVMNZCVMSSATJP-UHFFFAOYSA-N
MW434.50 g/mol
LogP7.21
Rot. Bonds2

About 5-[4-(1,10-phenanthrolin-5-yl)phenyl]-1,10-phenanthroline

5-[4-(1,10-phenanthrolin-5-yl)phenyl]-1,10-phenanthroline (PubChem CID 102191848) has the molecular formula C30H18N4 and a molecular weight of 434.50 g/mol. Its IUPAC name is 5-[4-(1,10-phenanthrolin-5-yl)phenyl]-1,10-phenanthroline.

Molecular Properties

Compound Name5-[4-(1,10-phenanthrolin-5-yl)phenyl]-1,10-phenanthroline
PubChem CID102191848
Molecular FormulaC30H18N4
Molecular Weight434.50 g/mol
Exact Mass434.15
IUPAC Name5-[4-(1,10-phenanthrolin-5-yl)phenyl]-1,10-phenanthroline
SMILESc1cnc2c(c1)cc(-c1ccc(-c3cc4cccnc4c4ncccc34)cc1)c1cccnc12
InChIInChI=1S/C30H18N4/c1-5-21-17-25(23-7-3-15-33-29(23)27(21)31-13-1)19-9-11-20(12-10-19)26-18-22-6-2-14-32-28(22)30-24(26)8-4-16-34-30/h1-18H
InChIKeyXVMNZCVMSSATJP-UHFFFAOYSA-N
XLogP7.21
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.50
LogP ≤ 57.21
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 5-[4-(1,10-phenanthrolin-5-yl)phenyl]-1,10-phenanthroline?
The IUPAC name of 5-[4-(1,10-phenanthrolin-5-yl)phenyl]-1,10-phenanthroline (CID 102191848) is 5-[4-(1,10-phenanthrolin-5-yl)phenyl]-1,10-phenanthroline.
What is the SMILES notation for 5-[4-(1,10-phenanthrolin-5-yl)phenyl]-1,10-phenanthroline?
The canonical SMILES for 5-[4-(1,10-phenanthrolin-5-yl)phenyl]-1,10-phenanthroline is c1cnc2c(c1)cc(-c1ccc(-c3cc4cccnc4c4ncccc34)cc1)c1cccnc12.
What is the InChIKey of 5-[4-(1,10-phenanthrolin-5-yl)phenyl]-1,10-phenanthroline?
The InChIKey is XVMNZCVMSSATJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18N4/c1-5-21-17-25(23-7-3-15-33-29(23)27(21)31-13-1)19-9-11-20(12-10-19)26-18-22-6-2-14-32-28(22)30-24(26)8-4-16-34-30/h1-18H.
What are the key properties of 5-[4-(1,10-phenanthrolin-5-yl)phenyl]-1,10-phenanthroline?
5-[4-(1,10-phenanthrolin-5-yl)phenyl]-1,10-phenanthroline has a molecular weight of 434.50 g/mol, XLogP of 7.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1,10-phenanthrolin-5-yl)phenyl]-1,10-phenanthroline is sourced from PubChem (CID 102191848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).