2-phenyl-9-(6-pyren-1-yl-2-pyridinyl)-1,10-phenanthroline

C39H23N3 — CID 121277741

IUPAC2-phenyl-9-(6-pyren-1-yl-2-pyridinyl)-1,10-phenanthroline
SMILESc1ccc(-c2ccc3ccc4ccc(-c5cccc(-c6ccc7ccc8cccc9ccc6c7c89)n5)nc4c3n2)cc1
InChIInChI=1S/C39H23N3/c1-2-6-24(7-3-1)32-22-18-28-14-15-29-19-23-35(42-39(29)38(28)41-32)34-11-5-10-33(40-34)30-20-16-27-13-12-25-8-4-9-26-17-21-31(30)37(27)36(25)26/h1-23H
InChIKeyBWVPMPVDXPHLEY-UHFFFAOYSA-N
MW533.63 g/mol
LogP10.08
Rot. Bonds3

About 2-phenyl-9-(6-pyren-1-yl-2-pyridinyl)-1,10-phenanthroline

2-phenyl-9-(6-pyren-1-yl-2-pyridinyl)-1,10-phenanthroline (PubChem CID 121277741) has the molecular formula C39H23N3 and a molecular weight of 533.63 g/mol. Its IUPAC name is 2-phenyl-9-(6-pyren-1-yl-2-pyridinyl)-1,10-phenanthroline.

Molecular Properties

Compound Name2-phenyl-9-(6-pyren-1-yl-2-pyridinyl)-1,10-phenanthroline
PubChem CID121277741
Molecular FormulaC39H23N3
Molecular Weight533.63 g/mol
Exact Mass533.19
IUPAC Name2-phenyl-9-(6-pyren-1-yl-2-pyridinyl)-1,10-phenanthroline
SMILESc1ccc(-c2ccc3ccc4ccc(-c5cccc(-c6ccc7ccc8cccc9ccc6c7c89)n5)nc4c3n2)cc1
InChIInChI=1S/C39H23N3/c1-2-6-24(7-3-1)32-22-18-28-14-15-29-19-23-35(42-39(29)38(28)41-32)34-11-5-10-33(40-34)30-20-16-27-13-12-25-8-4-9-26-17-21-31(30)37(27)36(25)26/h1-23H
InChIKeyBWVPMPVDXPHLEY-UHFFFAOYSA-N
XLogP10.08
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.63
LogP ≤ 510.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-phenyl-9-(4-pyren-1-ylnaphthalen-1-yl)-1,10-phenanthroline
CID 134596590
2-phenyl-9-(4-pyren-1-ylphenyl)-1,10-phenanthroline
CID 121460965
2-(4-benzo[h]quinolin-2-ylphenyl)-9-pyren-1-yl-1,10-phenanthroline
CID 134167553
2-phenyl-9-[6-(9-phenyl-1,10-phenanthrolin-2-yl)-2-pyridinyl]-1,10-phenanthroline
CID 129265651
2-phenyl-9-(4-pyren-4-ylphenyl)-1,10-phenanthroline
CID 154932795
2-(3-pyren-1-ylphenyl)-9-pyridin-2-yl-1,10-phenanthroline
CID 134167551
2-fluoranthen-3-yl-9-[4-(6-phenylpyridazin-3-yl)phenyl]-1,10-phenanthroline
CID 134167459
2-(6-phenylpyren-1-yl)-9-quinolin-3-yl-1,10-phenanthroline
CID 134167755
2-phenyl-9-[4-(3-phenylphenyl)naphthalen-1-yl]-1,10-phenanthroline
CID 138725024
2-phenyl-9-(4-pyridin-2-ylnaphthalen-1-yl)-1,10-phenanthroline
CID 171732044
2-(9-naphthalen-1-ylfluoranthen-3-yl)-9-phenyl-1,10-phenanthroline
CID 134596697
2-pyridin-3-yl-9-[6-(4-pyridin-2-ylphenyl)pyren-1-yl]-1,10-phenanthroline
CID 134167800

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-9-(6-pyren-1-yl-2-pyridinyl)-1,10-phenanthroline?
The IUPAC name of 2-phenyl-9-(6-pyren-1-yl-2-pyridinyl)-1,10-phenanthroline (CID 121277741) is 2-phenyl-9-(6-pyren-1-yl-2-pyridinyl)-1,10-phenanthroline.
What is the SMILES notation for 2-phenyl-9-(6-pyren-1-yl-2-pyridinyl)-1,10-phenanthroline?
The canonical SMILES for 2-phenyl-9-(6-pyren-1-yl-2-pyridinyl)-1,10-phenanthroline is c1ccc(-c2ccc3ccc4ccc(-c5cccc(-c6ccc7ccc8cccc9ccc6c7c89)n5)nc4c3n2)cc1.
What is the InChIKey of 2-phenyl-9-(6-pyren-1-yl-2-pyridinyl)-1,10-phenanthroline?
The InChIKey is BWVPMPVDXPHLEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H23N3/c1-2-6-24(7-3-1)32-22-18-28-14-15-29-19-23-35(42-39(29)38(28)41-32)34-11-5-10-33(40-34)30-20-16-27-13-12-25-8-4-9-26-17-21-31(30)37(27)36(25)26/h1-23H.
What are the key properties of 2-phenyl-9-(6-pyren-1-yl-2-pyridinyl)-1,10-phenanthroline?
2-phenyl-9-(6-pyren-1-yl-2-pyridinyl)-1,10-phenanthroline has a molecular weight of 533.63 g/mol, XLogP of 10.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-9-(6-pyren-1-yl-2-pyridinyl)-1,10-phenanthroline is sourced from PubChem (CID 121277741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).