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

C50H29FN4 — CID 137472766

IUPAC10-fluoro-5-[4-[4-[4-(1,10-phenanthrolin-2-yl)phenyl]naphthalen-1-yl]phenyl]benzo[b][1,10]phenanthroline
SMILESFc1ccc2cc3cc(-c4ccc(-c5ccc(-c6ccc(-c7ccc8ccc9cccnc9c8n7)cc6)c6ccccc56)cc4)c4cccnc4c3nc2c1
InChIInChI=1S/C50H29FN4/c51-38-21-19-36-27-37-28-44(43-8-4-26-53-50(43)49(37)55-46(36)29-38)32-11-9-30(10-12-32)39-22-23-40(42-7-2-1-6-41(39)42)31-13-15-33(16-14-31)45-24-20-35-18-17-34-5-3-25-52-47(34)48(35)54-45/h1-29H
InChIKeyBGWKOKBPNYZLBO-UHFFFAOYSA-N
MW704.81 g/mol
LogP12.99
Rot. Bonds4

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

10-fluoro-5-[4-[4-[4-(1,10-phenanthrolin-2-yl)phenyl]naphthalen-1-yl]phenyl]benzo[b][1,10]phenanthroline (PubChem CID 137472766) has the molecular formula C50H29FN4 and a molecular weight of 704.81 g/mol. Its IUPAC name is 10-fluoro-5-[4-[4-[4-(1,10-phenanthrolin-2-yl)phenyl]naphthalen-1-yl]phenyl]benzo[b][1,10]phenanthroline.

Molecular Properties

Compound Name10-fluoro-5-[4-[4-[4-(1,10-phenanthrolin-2-yl)phenyl]naphthalen-1-yl]phenyl]benzo[b][1,10]phenanthroline
PubChem CID137472766
Molecular FormulaC50H29FN4
Molecular Weight704.81 g/mol
Exact Mass704.24
IUPAC Name10-fluoro-5-[4-[4-[4-(1,10-phenanthrolin-2-yl)phenyl]naphthalen-1-yl]phenyl]benzo[b][1,10]phenanthroline
SMILESFc1ccc2cc3cc(-c4ccc(-c5ccc(-c6ccc(-c7ccc8ccc9cccnc9c8n7)cc6)c6ccccc56)cc4)c4cccnc4c3nc2c1
InChIInChI=1S/C50H29FN4/c51-38-21-19-36-27-37-28-44(43-8-4-26-53-50(43)49(37)55-46(36)29-38)32-11-9-30(10-12-32)39-22-23-40(42-7-2-1-6-41(39)42)31-13-15-33(16-14-31)45-24-20-35-18-17-34-5-3-25-52-47(34)48(35)54-45/h1-29H
InChIKeyBGWKOKBPNYZLBO-UHFFFAOYSA-N
XLogP12.99
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.81
LogP ≤ 512.99
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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Frequently Asked Questions

What is the IUPAC name of 10-fluoro-5-[4-[4-[4-(1,10-phenanthrolin-2-yl)phenyl]naphthalen-1-yl]phenyl]benzo[b][1,10]phenanthroline?
The IUPAC name of 10-fluoro-5-[4-[4-[4-(1,10-phenanthrolin-2-yl)phenyl]naphthalen-1-yl]phenyl]benzo[b][1,10]phenanthroline (CID 137472766) is 10-fluoro-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 10-fluoro-5-[4-[4-[4-(1,10-phenanthrolin-2-yl)phenyl]naphthalen-1-yl]phenyl]benzo[b][1,10]phenanthroline?
The canonical SMILES for 10-fluoro-5-[4-[4-[4-(1,10-phenanthrolin-2-yl)phenyl]naphthalen-1-yl]phenyl]benzo[b][1,10]phenanthroline is Fc1ccc2cc3cc(-c4ccc(-c5ccc(-c6ccc(-c7ccc8ccc9cccnc9c8n7)cc6)c6ccccc56)cc4)c4cccnc4c3nc2c1.
What is the InChIKey of 10-fluoro-5-[4-[4-[4-(1,10-phenanthrolin-2-yl)phenyl]naphthalen-1-yl]phenyl]benzo[b][1,10]phenanthroline?
The InChIKey is BGWKOKBPNYZLBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H29FN4/c51-38-21-19-36-27-37-28-44(43-8-4-26-53-50(43)49(37)55-46(36)29-38)32-11-9-30(10-12-32)39-22-23-40(42-7-2-1-6-41(39)42)31-13-15-33(16-14-31)45-24-20-35-18-17-34-5-3-25-52-47(34)48(35)54-45/h1-29H.
What are the key properties of 10-fluoro-5-[4-[4-[4-(1,10-phenanthrolin-2-yl)phenyl]naphthalen-1-yl]phenyl]benzo[b][1,10]phenanthroline?
10-fluoro-5-[4-[4-[4-(1,10-phenanthrolin-2-yl)phenyl]naphthalen-1-yl]phenyl]benzo[b][1,10]phenanthroline has a molecular weight of 704.81 g/mol, XLogP of 12.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-fluoro-5-[4-[4-[4-(1,10-phenanthrolin-2-yl)phenyl]naphthalen-1-yl]phenyl]benzo[b][1,10]phenanthroline is sourced from PubChem (CID 137472766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).