2-phenyl-9-(4-pyren-1-ylnaphthalen-1-yl)-1,10-phenanthroline

C44H26N2 — CID 134596590

IUPAC2-phenyl-9-(4-pyren-1-ylnaphthalen-1-yl)-1,10-phenanthroline
SMILESc1ccc(-c2ccc3ccc4ccc(-c5ccc(-c6ccc7ccc8cccc9ccc6c7c89)c6ccccc56)nc4c3n2)cc1
InChIInChI=1S/C44H26N2/c1-2-7-27(8-3-1)39-25-19-31-15-16-32-20-26-40(46-44(32)43(31)45-39)37-24-23-35(33-11-4-5-12-34(33)37)36-21-17-30-14-13-28-9-6-10-29-18-22-38(36)42(30)41(28)29/h1-26H
InChIKeyKYTUILQGFKUGQJ-UHFFFAOYSA-N
MW582.71 g/mol
LogP11.83
Rot. Bonds3

About 2-phenyl-9-(4-pyren-1-ylnaphthalen-1-yl)-1,10-phenanthroline

2-phenyl-9-(4-pyren-1-ylnaphthalen-1-yl)-1,10-phenanthroline (PubChem CID 134596590) has the molecular formula C44H26N2 and a molecular weight of 582.71 g/mol. Its IUPAC name is 2-phenyl-9-(4-pyren-1-ylnaphthalen-1-yl)-1,10-phenanthroline.

Molecular Properties

Compound Name2-phenyl-9-(4-pyren-1-ylnaphthalen-1-yl)-1,10-phenanthroline
PubChem CID134596590
Molecular FormulaC44H26N2
Molecular Weight582.71 g/mol
Exact Mass582.21
IUPAC Name2-phenyl-9-(4-pyren-1-ylnaphthalen-1-yl)-1,10-phenanthroline
SMILESc1ccc(-c2ccc3ccc4ccc(-c5ccc(-c6ccc7ccc8cccc9ccc6c7c89)c6ccccc56)nc4c3n2)cc1
InChIInChI=1S/C44H26N2/c1-2-7-27(8-3-1)39-25-19-31-15-16-32-20-26-40(46-44(32)43(31)45-39)37-24-23-35(33-11-4-5-12-34(33)37)36-21-17-30-14-13-28-9-6-10-29-18-22-38(36)42(30)41(28)29/h1-26H
InChIKeyKYTUILQGFKUGQJ-UHFFFAOYSA-N
XLogP11.83
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.71
LogP ≤ 511.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-phenyl-9-(6-pyren-1-yl-2-pyridinyl)-1,10-phenanthroline
CID 121277741
2-(4-benzo[h]quinolin-2-ylphenyl)-9-pyren-1-yl-1,10-phenanthroline
CID 134167553
2-phenyl-9-(4-pyren-1-ylphenyl)-1,10-phenanthroline
CID 121460965
2-phenyl-9-(4-pyren-4-ylphenyl)-1,10-phenanthroline
CID 154932795
2-fluoranthen-3-yl-9-[4-(6-phenylpyridazin-3-yl)phenyl]-1,10-phenanthroline
CID 134167459
2-phenyl-9-[5-[4-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]naphthalen-1-yl]naphthalen-1-yl]-1,10-phenanthroline
CID 145221322
2-phenyl-9-[4-(3-phenylphenyl)naphthalen-1-yl]-1,10-phenanthroline
CID 138725024
2-(9-naphthalen-1-ylfluoranthen-3-yl)-9-phenyl-1,10-phenanthroline
CID 134596697
2-(6-dibenzofuran-2-ylpyren-1-yl)-9-phenyl-1,10-phenanthroline
CID 90049952
6-phenyl-2-(4-pyren-1-ylphenyl)-1,10-phenanthroline
CID 118861981
2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-fluoranthen-3-yl-1,10-phenanthroline
CID 134167418
2-(6-phenylpyren-1-yl)-9-quinolin-3-yl-1,10-phenanthroline
CID 134167755

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-9-(4-pyren-1-ylnaphthalen-1-yl)-1,10-phenanthroline?
The IUPAC name of 2-phenyl-9-(4-pyren-1-ylnaphthalen-1-yl)-1,10-phenanthroline (CID 134596590) is 2-phenyl-9-(4-pyren-1-ylnaphthalen-1-yl)-1,10-phenanthroline.
What is the SMILES notation for 2-phenyl-9-(4-pyren-1-ylnaphthalen-1-yl)-1,10-phenanthroline?
The canonical SMILES for 2-phenyl-9-(4-pyren-1-ylnaphthalen-1-yl)-1,10-phenanthroline is c1ccc(-c2ccc3ccc4ccc(-c5ccc(-c6ccc7ccc8cccc9ccc6c7c89)c6ccccc56)nc4c3n2)cc1.
What is the InChIKey of 2-phenyl-9-(4-pyren-1-ylnaphthalen-1-yl)-1,10-phenanthroline?
The InChIKey is KYTUILQGFKUGQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N2/c1-2-7-27(8-3-1)39-25-19-31-15-16-32-20-26-40(46-44(32)43(31)45-39)37-24-23-35(33-11-4-5-12-34(33)37)36-21-17-30-14-13-28-9-6-10-29-18-22-38(36)42(30)41(28)29/h1-26H.
What are the key properties of 2-phenyl-9-(4-pyren-1-ylnaphthalen-1-yl)-1,10-phenanthroline?
2-phenyl-9-(4-pyren-1-ylnaphthalen-1-yl)-1,10-phenanthroline has a molecular weight of 582.71 g/mol, XLogP of 11.83, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-9-(4-pyren-1-ylnaphthalen-1-yl)-1,10-phenanthroline is sourced from PubChem (CID 134596590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).