5-[4-[4-[4-(1,10-phenanthrolin-2-yl)phenyl]naphthalen-1-yl]phenyl]benzo[b][1,10]phenanthroline

C50H30N4 — CID 137472822

IUPAC5-[4-[4-[4-(1,10-phenanthrolin-2-yl)phenyl]naphthalen-1-yl]phenyl]benzo[b][1,10]phenanthroline
SMILESc1ccc2nc3c(cc(-c4ccc(-c5ccc(-c6ccc(-c7ccc8ccc9cccnc9c8n7)cc6)c6ccccc56)cc4)c4cccnc43)cc2c1
InChIInChI=1S/C50H30N4/c1-4-12-45-37(7-1)29-38-30-44(43-11-6-28-52-50(43)49(38)53-45)33-15-13-31(14-16-33)39-24-25-40(42-10-3-2-9-41(39)42)32-17-19-34(20-18-32)46-26-23-36-22-21-35-8-5-27-51-47(35)48(36)54-46/h1-30H
InChIKeyUJZXLWFKRNYFDK-UHFFFAOYSA-N
MW686.82 g/mol
LogP12.85
Rot. Bonds4

About 5-[4-[4-[4-(1,10-phenanthrolin-2-yl)phenyl]naphthalen-1-yl]phenyl]benzo[b][1,10]phenanthroline

5-[4-[4-[4-(1,10-phenanthrolin-2-yl)phenyl]naphthalen-1-yl]phenyl]benzo[b][1,10]phenanthroline (PubChem CID 137472822) has the molecular formula C50H30N4 and a molecular weight of 686.82 g/mol. Its IUPAC name is 5-[4-[4-[4-(1,10-phenanthrolin-2-yl)phenyl]naphthalen-1-yl]phenyl]benzo[b][1,10]phenanthroline.

Molecular Properties

Compound Name5-[4-[4-[4-(1,10-phenanthrolin-2-yl)phenyl]naphthalen-1-yl]phenyl]benzo[b][1,10]phenanthroline
PubChem CID137472822
Molecular FormulaC50H30N4
Molecular Weight686.82 g/mol
Exact Mass686.25
IUPAC Name5-[4-[4-[4-(1,10-phenanthrolin-2-yl)phenyl]naphthalen-1-yl]phenyl]benzo[b][1,10]phenanthroline
SMILESc1ccc2nc3c(cc(-c4ccc(-c5ccc(-c6ccc(-c7ccc8ccc9cccnc9c8n7)cc6)c6ccccc56)cc4)c4cccnc43)cc2c1
InChIInChI=1S/C50H30N4/c1-4-12-45-37(7-1)29-38-30-44(43-11-6-28-52-50(43)49(38)53-45)33-15-13-31(14-16-33)39-24-25-40(42-10-3-2-9-41(39)42)32-17-19-34(20-18-32)46-26-23-36-22-21-35-8-5-27-51-47(35)48(36)54-46/h1-30H
InChIKeyUJZXLWFKRNYFDK-UHFFFAOYSA-N
XLogP12.85
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.82
LogP ≤ 512.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

9-fluoro-5-[4-[4-[4-(1,10-phenanthrolin-2-yl)phenyl]naphthalen-1-yl]phenyl]benzo[b][1,10]phenanthroline
CID 137472728
5-[4-[4-(1,10-phenanthrolin-2-yl)phenyl]naphthalen-1-yl]benzo[b][1,10]phenanthroline-10-carbonitrile
CID 137472831
5-[4-[6-(2-quinolin-2-ylquinolin-7-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline
CID 164780665
6-phenyl-2-(4-pyren-1-ylphenyl)-1,10-phenanthroline
CID 118861981
4-[4-[6-(2-pyridin-4-ylquinolin-6-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline;5-[4-[6-(2-pyridin-4-ylquinolin-6-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline
CID 160688064
5-[4-[7-(2-phenylquinolin-6-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline
CID 155023236
2-[6-(1,10-phenanthrolin-5-yl)quinolin-2-yl]-7-phenylbenzo[b][1,10]phenanthroline
CID 139445845
2-[4-[4-(6-phenyl-2-quinolin-2-ylpyrimidin-4-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline
CID 168797186
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
4-[7-[2-[4-(1,10-phenanthrolin-4-yl)phenyl]quinolin-6-yl]quinolin-2-yl]-1,10-phenanthroline;2-[4-[6-[2-(1,10-phenanthrolin-4-yl)quinolin-7-yl]quinolin-2-yl]phenyl]-9-phenyl-1,10-phenanthroline
CID 165088310
7-[4-(1,10-phenanthrolin-2-yl)phenyl]benzo[b][1,10]phenanthroline
CID 134559451
4-[4-[7-(2-phenanthren-9-ylquinolin-6-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline
CID 164780832

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[4-(1,10-phenanthrolin-2-yl)phenyl]naphthalen-1-yl]phenyl]benzo[b][1,10]phenanthroline?
The IUPAC name of 5-[4-[4-[4-(1,10-phenanthrolin-2-yl)phenyl]naphthalen-1-yl]phenyl]benzo[b][1,10]phenanthroline (CID 137472822) is 5-[4-[4-[4-(1,10-phenanthrolin-2-yl)phenyl]naphthalen-1-yl]phenyl]benzo[b][1,10]phenanthroline.
What is the SMILES notation for 5-[4-[4-[4-(1,10-phenanthrolin-2-yl)phenyl]naphthalen-1-yl]phenyl]benzo[b][1,10]phenanthroline?
The canonical SMILES for 5-[4-[4-[4-(1,10-phenanthrolin-2-yl)phenyl]naphthalen-1-yl]phenyl]benzo[b][1,10]phenanthroline is c1ccc2nc3c(cc(-c4ccc(-c5ccc(-c6ccc(-c7ccc8ccc9cccnc9c8n7)cc6)c6ccccc56)cc4)c4cccnc43)cc2c1.
What is the InChIKey of 5-[4-[4-[4-(1,10-phenanthrolin-2-yl)phenyl]naphthalen-1-yl]phenyl]benzo[b][1,10]phenanthroline?
The InChIKey is UJZXLWFKRNYFDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30N4/c1-4-12-45-37(7-1)29-38-30-44(43-11-6-28-52-50(43)49(38)53-45)33-15-13-31(14-16-33)39-24-25-40(42-10-3-2-9-41(39)42)32-17-19-34(20-18-32)46-26-23-36-22-21-35-8-5-27-51-47(35)48(36)54-46/h1-30H.
What are the key properties of 5-[4-[4-[4-(1,10-phenanthrolin-2-yl)phenyl]naphthalen-1-yl]phenyl]benzo[b][1,10]phenanthroline?
5-[4-[4-[4-(1,10-phenanthrolin-2-yl)phenyl]naphthalen-1-yl]phenyl]benzo[b][1,10]phenanthroline has a molecular weight of 686.82 g/mol, XLogP of 12.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-[4-(1,10-phenanthrolin-2-yl)phenyl]naphthalen-1-yl]phenyl]benzo[b][1,10]phenanthroline is sourced from PubChem (CID 137472822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).