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

C40H24N2 — CID 121460965

IUPAC2-phenyl-9-(4-pyren-1-ylphenyl)-1,10-phenanthroline
SMILESc1ccc(-c2ccc3ccc4ccc(-c5ccc(-c6ccc7ccc8cccc9ccc6c7c89)cc5)nc4c3n2)cc1
InChIInChI=1S/C40H24N2/c1-2-5-26(6-3-1)35-23-19-31-15-16-32-20-24-36(42-40(32)39(31)41-35)27-11-9-25(10-12-27)33-21-17-30-14-13-28-7-4-8-29-18-22-34(33)38(30)37(28)29/h1-24H
InChIKeySSJNACRSWXMQNE-UHFFFAOYSA-N
MW532.65 g/mol
LogP10.68
Rot. Bonds3

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

2-phenyl-9-(4-pyren-1-ylphenyl)-1,10-phenanthroline (PubChem CID 121460965) has the molecular formula C40H24N2 and a molecular weight of 532.65 g/mol. Its IUPAC name is 2-phenyl-9-(4-pyren-1-ylphenyl)-1,10-phenanthroline.

Molecular Properties

Compound Name2-phenyl-9-(4-pyren-1-ylphenyl)-1,10-phenanthroline
PubChem CID121460965
Molecular FormulaC40H24N2
Molecular Weight532.65 g/mol
Exact Mass532.19
IUPAC Name2-phenyl-9-(4-pyren-1-ylphenyl)-1,10-phenanthroline
SMILESc1ccc(-c2ccc3ccc4ccc(-c5ccc(-c6ccc7ccc8cccc9ccc6c7c89)cc5)nc4c3n2)cc1
InChIInChI=1S/C40H24N2/c1-2-5-26(6-3-1)35-23-19-31-15-16-32-20-24-36(42-40(32)39(31)41-35)27-11-9-25(10-12-27)33-21-17-30-14-13-28-7-4-8-29-18-22-34(33)38(30)37(28)29/h1-24H
InChIKeySSJNACRSWXMQNE-UHFFFAOYSA-N
XLogP10.68
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.65
LogP ≤ 510.68
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-(4-pyren-1-ylnaphthalen-1-yl)-1,10-phenanthroline
CID 134596590
2-phenyl-9-(4-pyren-4-ylphenyl)-1,10-phenanthroline
CID 154932795
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
6-phenyl-2-(4-pyren-1-ylphenyl)-1,10-phenanthroline
CID 118861981
1-[4-(4-phenylphenyl)naphthalen-1-yl]pyrene
CID 156656874
2-phenyl-9-[3-(4-phenylnaphthalen-1-yl)phenyl]-1,10-phenanthroline
CID 138725026
2-(3-pyren-1-ylphenyl)-9-pyridin-2-yl-1,10-phenanthroline
CID 134167551
2-[4-(8,11-diphenylbenzo[k]fluoranthen-3-yl)phenyl]-1,10-phenanthroline
CID 121460944
2-(6-phenylpyren-1-yl)-9-quinolin-3-yl-1,10-phenanthroline
CID 134167755
2-[4-[4-(2,4-diphenyl-5-pyren-1-ylthiophen-3-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline
CID 166509162
9-[4-(7,9-diphenyl-1,10-phenanthrolin-2-yl)phenyl]-2,4-diphenyl-1,10-phenanthroline
CID 59736484

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-9-(4-pyren-1-ylphenyl)-1,10-phenanthroline?
The IUPAC name of 2-phenyl-9-(4-pyren-1-ylphenyl)-1,10-phenanthroline (CID 121460965) is 2-phenyl-9-(4-pyren-1-ylphenyl)-1,10-phenanthroline.
What is the SMILES notation for 2-phenyl-9-(4-pyren-1-ylphenyl)-1,10-phenanthroline?
The canonical SMILES for 2-phenyl-9-(4-pyren-1-ylphenyl)-1,10-phenanthroline is c1ccc(-c2ccc3ccc4ccc(-c5ccc(-c6ccc7ccc8cccc9ccc6c7c89)cc5)nc4c3n2)cc1.
What is the InChIKey of 2-phenyl-9-(4-pyren-1-ylphenyl)-1,10-phenanthroline?
The InChIKey is SSJNACRSWXMQNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24N2/c1-2-5-26(6-3-1)35-23-19-31-15-16-32-20-24-36(42-40(32)39(31)41-35)27-11-9-25(10-12-27)33-21-17-30-14-13-28-7-4-8-29-18-22-34(33)38(30)37(28)29/h1-24H.
What are the key properties of 2-phenyl-9-(4-pyren-1-ylphenyl)-1,10-phenanthroline?
2-phenyl-9-(4-pyren-1-ylphenyl)-1,10-phenanthroline has a molecular weight of 532.65 g/mol, XLogP of 10.68, 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-ylphenyl)-1,10-phenanthroline is sourced from PubChem (CID 121460965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).