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

C40H24N2 — CID 154932795

IUPAC2-phenyl-9-(4-pyren-4-ylphenyl)-1,10-phenanthroline
SMILESc1ccc(-c2ccc3ccc4ccc(-c5ccc(-c6cc7cccc8ccc9cccc6c9c87)cc5)nc4c3n2)cc1
InChIInChI=1S/C40H24N2/c1-2-6-26(7-3-1)35-22-20-30-18-19-31-21-23-36(42-40(31)39(30)41-35)27-14-12-25(13-15-27)34-24-32-10-4-8-28-16-17-29-9-5-11-33(34)38(29)37(28)32/h1-24H
InChIKeyAYNZUJIXSDCYDZ-UHFFFAOYSA-N
MW532.65 g/mol
LogP10.68
Rot. Bonds3

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

2-phenyl-9-(4-pyren-4-ylphenyl)-1,10-phenanthroline (PubChem CID 154932795) has the molecular formula C40H24N2 and a molecular weight of 532.65 g/mol. Its IUPAC name is 2-phenyl-9-(4-pyren-4-ylphenyl)-1,10-phenanthroline.

Molecular Properties

Compound Name2-phenyl-9-(4-pyren-4-ylphenyl)-1,10-phenanthroline
PubChem CID154932795
Molecular FormulaC40H24N2
Molecular Weight532.65 g/mol
Exact Mass532.19
IUPAC Name2-phenyl-9-(4-pyren-4-ylphenyl)-1,10-phenanthroline
SMILESc1ccc(-c2ccc3ccc4ccc(-c5ccc(-c6cc7cccc8ccc9cccc6c9c87)cc5)nc4c3n2)cc1
InChIInChI=1S/C40H24N2/c1-2-6-26(7-3-1)35-22-20-30-18-19-31-21-23-36(42-40(31)39(30)41-35)27-14-12-25(13-15-27)34-24-32-10-4-8-28-16-17-29-9-5-11-33(34)38(29)37(28)32/h1-24H
InChIKeyAYNZUJIXSDCYDZ-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-ylphenyl)-1,10-phenanthroline
CID 121460965
6-phenyl-2-(4-pyren-1-ylphenyl)-1,10-phenanthroline
CID 118861981
2-phenyl-9-(4-pyren-1-ylnaphthalen-1-yl)-1,10-phenanthroline
CID 134596590
2-[4-(19-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22-tridecaenyl)phenyl]-1,10-phenanthroline
CID 167410506
2-(4-benzo[h]quinolin-2-ylphenyl)-9-pyren-1-yl-1,10-phenanthroline
CID 134167553
2-phenyl-9-(6-pyren-1-yl-2-pyridinyl)-1,10-phenanthroline
CID 121277741
9-[4-(7,9-diphenyl-1,10-phenanthrolin-2-yl)phenyl]-2,4-diphenyl-1,10-phenanthroline
CID 59736484
2-[4-[10-(19-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaenyl)anthracen-9-yl]phenyl]-1,10-phenanthroline
CID 167411541
2-phenyl-9-[3-(4-phenylnaphthalen-1-yl)phenyl]-1,10-phenanthroline
CID 138725026
4-[10-(4-phenylphenyl)anthracen-9-yl]pyrene
CID 58672227
2-[4-(8,11-diphenylbenzo[k]fluoranthen-3-yl)phenyl]-1,10-phenanthroline
CID 121460944
2-[4-(1,3-diphenylbenzo[f]quinolin-5-yl)phenyl]-1,10-phenanthroline
CID 166568699

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-9-(4-pyren-4-ylphenyl)-1,10-phenanthroline?
The IUPAC name of 2-phenyl-9-(4-pyren-4-ylphenyl)-1,10-phenanthroline (CID 154932795) is 2-phenyl-9-(4-pyren-4-ylphenyl)-1,10-phenanthroline.
What is the SMILES notation for 2-phenyl-9-(4-pyren-4-ylphenyl)-1,10-phenanthroline?
The canonical SMILES for 2-phenyl-9-(4-pyren-4-ylphenyl)-1,10-phenanthroline is c1ccc(-c2ccc3ccc4ccc(-c5ccc(-c6cc7cccc8ccc9cccc6c9c87)cc5)nc4c3n2)cc1.
What is the InChIKey of 2-phenyl-9-(4-pyren-4-ylphenyl)-1,10-phenanthroline?
The InChIKey is AYNZUJIXSDCYDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24N2/c1-2-6-26(7-3-1)35-22-20-30-18-19-31-21-23-36(42-40(31)39(30)41-35)27-14-12-25(13-15-27)34-24-32-10-4-8-28-16-17-29-9-5-11-33(34)38(29)37(28)32/h1-24H.
What are the key properties of 2-phenyl-9-(4-pyren-4-ylphenyl)-1,10-phenanthroline?
2-phenyl-9-(4-pyren-4-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-4-ylphenyl)-1,10-phenanthroline is sourced from PubChem (CID 154932795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).