6-naphthalen-2-yl-8-[3-[4-(1,10-phenanthrolin-2-yl)phenyl]phenyl]benzo[k]phenanthridine

C51H31N3 — CID 122665702

IUPAC6-naphthalen-2-yl-8-[3-[4-(1,10-phenanthrolin-2-yl)phenyl]phenyl]benzo[k]phenanthridine
SMILESc1cc(-c2ccc(-c3ccc4ccc5cccnc5c4n3)cc2)cc(-c2cc3c(-c4ccc5ccccc5c4)nc4ccccc4c3c3ccccc23)c1
InChIInChI=1S/C51H31N3/c1-2-10-37-30-40(25-20-32(37)9-1)49-45-31-44(41-14-3-4-15-42(41)48(45)43-16-5-6-17-47(43)54-49)39-12-7-11-38(29-39)33-18-21-34(22-19-33)46-27-26-36-24-23-35-13-8-28-52-50(35)51(36)53-46/h1-31H
InChIKeyNEBISNMOMPCOBX-UHFFFAOYSA-N
MW685.83 g/mol
LogP13.46
Rot. Bonds4

About 6-naphthalen-2-yl-8-[3-[4-(1,10-phenanthrolin-2-yl)phenyl]phenyl]benzo[k]phenanthridine

6-naphthalen-2-yl-8-[3-[4-(1,10-phenanthrolin-2-yl)phenyl]phenyl]benzo[k]phenanthridine (PubChem CID 122665702) has the molecular formula C51H31N3 and a molecular weight of 685.83 g/mol. Its IUPAC name is 6-naphthalen-2-yl-8-[3-[4-(1,10-phenanthrolin-2-yl)phenyl]phenyl]benzo[k]phenanthridine.

Molecular Properties

Compound Name6-naphthalen-2-yl-8-[3-[4-(1,10-phenanthrolin-2-yl)phenyl]phenyl]benzo[k]phenanthridine
PubChem CID122665702
Molecular FormulaC51H31N3
Molecular Weight685.83 g/mol
Exact Mass685.25
IUPAC Name6-naphthalen-2-yl-8-[3-[4-(1,10-phenanthrolin-2-yl)phenyl]phenyl]benzo[k]phenanthridine
SMILESc1cc(-c2ccc(-c3ccc4ccc5cccnc5c4n3)cc2)cc(-c2cc3c(-c4ccc5ccccc5c4)nc4ccccc4c3c3ccccc23)c1
InChIInChI=1S/C51H31N3/c1-2-10-37-30-40(25-20-32(37)9-1)49-45-31-44(41-14-3-4-15-42(41)48(45)43-16-5-6-17-47(43)54-49)39-12-7-11-38(29-39)33-18-21-34(22-19-33)46-27-26-36-24-23-35-13-8-28-52-50(35)51(36)53-46/h1-31H
InChIKeyNEBISNMOMPCOBX-UHFFFAOYSA-N
XLogP13.46
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.83
LogP ≤ 513.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(3-diphenylphosphorylphenyl)-8-[4-(1,10-phenanthrolin-2-yl)phenyl]benzo[k]phenanthridine
CID 122665332
8-[2,6-bis(4-quinolin-8-ylphenyl)-4-pyridinyl]-6-naphthalen-2-ylbenzo[k]phenanthridine
CID 122665941
8-[3-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-6-naphthalen-2-ylbenzo[k]phenanthridine
CID 122665988
2-[3-(3-naphthalen-2-ylquinoxalin-2-yl)phenyl]-1,10-phenanthroline
CID 171732224
6-naphthalen-2-yl-8-[4-(6-pyridin-2-yl-2-pyridinyl)phenyl]benzo[k]phenanthridine
CID 122666089
8-[4,6-di(quinolin-8-yl)-1,3,5-triazin-2-yl]-6-naphthalen-2-ylbenzo[k]phenanthridine
CID 122665867
8-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]-6-naphthalen-2-ylbenzo[k]phenanthridine
CID 122665355
6-naphthalen-2-yl-8-[3-[4-[2-(3-phenylphenyl)quinazolin-4-yl]phenyl]phenyl]benzo[k]phenanthridine
CID 122665699
6-naphthalen-2-yl-8-[4-[3-(4-phenylquinazolin-2-yl)phenyl]phenyl]benzo[k]phenanthridine
CID 122665741
2-[4-(6-phenanthren-9-ylnaphthalen-2-yl)phenyl]-1,10-phenanthroline
CID 121460952
6-naphthalen-2-yl-8-[3-[3-(4-phenylquinazolin-2-yl)phenyl]phenyl]benzo[k]phenanthridine
CID 122665748
6-[3-[4-(1,10-phenanthrolin-5-yl)phenyl]phenyl]benzo[k]phenanthridine
CID 135199013

Frequently Asked Questions

What is the IUPAC name of 6-naphthalen-2-yl-8-[3-[4-(1,10-phenanthrolin-2-yl)phenyl]phenyl]benzo[k]phenanthridine?
The IUPAC name of 6-naphthalen-2-yl-8-[3-[4-(1,10-phenanthrolin-2-yl)phenyl]phenyl]benzo[k]phenanthridine (CID 122665702) is 6-naphthalen-2-yl-8-[3-[4-(1,10-phenanthrolin-2-yl)phenyl]phenyl]benzo[k]phenanthridine.
What is the SMILES notation for 6-naphthalen-2-yl-8-[3-[4-(1,10-phenanthrolin-2-yl)phenyl]phenyl]benzo[k]phenanthridine?
The canonical SMILES for 6-naphthalen-2-yl-8-[3-[4-(1,10-phenanthrolin-2-yl)phenyl]phenyl]benzo[k]phenanthridine is c1cc(-c2ccc(-c3ccc4ccc5cccnc5c4n3)cc2)cc(-c2cc3c(-c4ccc5ccccc5c4)nc4ccccc4c3c3ccccc23)c1.
What is the InChIKey of 6-naphthalen-2-yl-8-[3-[4-(1,10-phenanthrolin-2-yl)phenyl]phenyl]benzo[k]phenanthridine?
The InChIKey is NEBISNMOMPCOBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H31N3/c1-2-10-37-30-40(25-20-32(37)9-1)49-45-31-44(41-14-3-4-15-42(41)48(45)43-16-5-6-17-47(43)54-49)39-12-7-11-38(29-39)33-18-21-34(22-19-33)46-27-26-36-24-23-35-13-8-28-52-50(35)51(36)53-46/h1-31H.
What are the key properties of 6-naphthalen-2-yl-8-[3-[4-(1,10-phenanthrolin-2-yl)phenyl]phenyl]benzo[k]phenanthridine?
6-naphthalen-2-yl-8-[3-[4-(1,10-phenanthrolin-2-yl)phenyl]phenyl]benzo[k]phenanthridine has a molecular weight of 685.83 g/mol, XLogP of 13.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-naphthalen-2-yl-8-[3-[4-(1,10-phenanthrolin-2-yl)phenyl]phenyl]benzo[k]phenanthridine is sourced from PubChem (CID 122665702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).