6-[4-[3-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]phenyl]benzo[k]phenanthridine

C53H33N3 — CID 122666012

IUPAC6-[4-[3-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]phenyl]benzo[k]phenanthridine
SMILESc1cc(-c2ccc(-c3nc4ccccc4c4c3ccc3ccccc34)cc2)cc(-c2cc(-c3ccc4ccccc4c3)nc(-c3ccc4ccccc4c3)n2)c1
InChIInChI=1S/C53H33N3/c1-3-13-39-31-43(26-22-34(39)10-1)50-33-49(55-53(56-50)44-27-23-35-11-2-4-14-40(35)32-44)42-16-9-15-41(30-42)36-20-24-38(25-21-36)52-47-29-28-37-12-5-6-17-45(37)51(47)46-18-7-8-19-48(46)54-52/h1-33H
InChIKeyWGLLJXLLBLZQQQ-UHFFFAOYSA-N
MW711.87 g/mol
LogP13.97
Rot. Bonds5

About 6-[4-[3-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]phenyl]benzo[k]phenanthridine

6-[4-[3-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]phenyl]benzo[k]phenanthridine (PubChem CID 122666012) has the molecular formula C53H33N3 and a molecular weight of 711.87 g/mol. Its IUPAC name is 6-[4-[3-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]phenyl]benzo[k]phenanthridine.

Molecular Properties

Compound Name6-[4-[3-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]phenyl]benzo[k]phenanthridine
PubChem CID122666012
Molecular FormulaC53H33N3
Molecular Weight711.87 g/mol
Exact Mass711.27
IUPAC Name6-[4-[3-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]phenyl]benzo[k]phenanthridine
SMILESc1cc(-c2ccc(-c3nc4ccccc4c4c3ccc3ccccc34)cc2)cc(-c2cc(-c3ccc4ccccc4c3)nc(-c3ccc4ccccc4c3)n2)c1
InChIInChI=1S/C53H33N3/c1-3-13-39-31-43(26-22-34(39)10-1)50-33-49(55-53(56-50)44-27-23-35-11-2-4-14-40(35)32-44)42-16-9-15-41(30-42)36-20-24-38(25-21-36)52-47-29-28-37-12-5-6-17-45(37)51(47)46-18-7-8-19-48(46)54-52/h1-33H
InChIKeyWGLLJXLLBLZQQQ-UHFFFAOYSA-N
XLogP13.97
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.87
LogP ≤ 513.97
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-[4-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]benzo[k]phenanthridine
CID 122665665
6-[4-[3-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]benzo[k]phenanthridine
CID 122665894
6-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]benzo[k]phenanthridine
CID 122666028
6-[4-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]benzo[k]phenanthridine
CID 122665667
6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]benzo[k]phenanthridine
CID 122665637
6-[4-[3-[4,6-di(phenanthren-9-yl)pyrimidin-2-yl]phenyl]phenyl]benzo[k]phenanthridine
CID 122665626
8-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]-6-naphthalen-2-ylbenzo[k]phenanthridine
CID 122665355
6-[4-[4-(3-phenylphenyl)quinazolin-2-yl]phenyl]benzo[k]phenanthridine
CID 122665219
10-phenyl-6-[4-[6-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]naphthalen-2-yl]phenyl]phenanthridine
CID 146548513
2-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]-6,10-diphenylphenanthridine
CID 146548632
6-[3-[4-(2-phenyl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]phenyl]benzo[k]phenanthridine
CID 122665289
6-[3-[4-(2,6-dinaphthalen-1-ylpyrimidin-4-yl)phenyl]phenyl]-4-phenylbenzo[k]phenanthridine;6-[3-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]phenyl]-4-phenylbenzo[k]phenanthridine;6-(4-naphthalen-1-ylphenyl)-4-[4-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]benzo[k]phenanthridine
CID 161486127

Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]phenyl]benzo[k]phenanthridine?
The IUPAC name of 6-[4-[3-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]phenyl]benzo[k]phenanthridine (CID 122666012) is 6-[4-[3-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]phenyl]benzo[k]phenanthridine.
What is the SMILES notation for 6-[4-[3-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]phenyl]benzo[k]phenanthridine?
The canonical SMILES for 6-[4-[3-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]phenyl]benzo[k]phenanthridine is c1cc(-c2ccc(-c3nc4ccccc4c4c3ccc3ccccc34)cc2)cc(-c2cc(-c3ccc4ccccc4c3)nc(-c3ccc4ccccc4c3)n2)c1.
What is the InChIKey of 6-[4-[3-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]phenyl]benzo[k]phenanthridine?
The InChIKey is WGLLJXLLBLZQQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H33N3/c1-3-13-39-31-43(26-22-34(39)10-1)50-33-49(55-53(56-50)44-27-23-35-11-2-4-14-40(35)32-44)42-16-9-15-41(30-42)36-20-24-38(25-21-36)52-47-29-28-37-12-5-6-17-45(37)51(47)46-18-7-8-19-48(46)54-52/h1-33H.
What are the key properties of 6-[4-[3-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]phenyl]benzo[k]phenanthridine?
6-[4-[3-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]phenyl]benzo[k]phenanthridine has a molecular weight of 711.87 g/mol, XLogP of 13.97, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[3-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]phenyl]benzo[k]phenanthridine is sourced from PubChem (CID 122666012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).