2-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]-6,10-diphenylphenanthridine

C57H35N3 — CID 146549168

IUPAC2-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]-6,10-diphenylphenanthridine
SMILESc1ccc(-c2nc3ccc(-c4cc(-c5cc6ccccc6c6ccccc56)nc(-c5cc6ccccc6c6ccccc56)n4)cc3c3c(-c4ccccc4)cccc23)cc1
InChIInChI=1S/C57H35N3/c1-3-16-36(17-4-1)43-28-15-29-48-55(43)51-34-40(30-31-52(51)58-56(48)37-18-5-2-6-19-37)53-35-54(49-32-38-20-7-9-22-41(38)44-24-11-13-26-46(44)49)60-57(59-53)50-33-39-21-8-10-23-42(39)45-25-12-14-27-47(45)50/h1-35H
InChIKeyCYEWQELNKOGMFM-UHFFFAOYSA-N
MW761.93 g/mol
LogP15.13
Rot. Bonds5

About 2-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]-6,10-diphenylphenanthridine

2-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]-6,10-diphenylphenanthridine (PubChem CID 146549168) has the molecular formula C57H35N3 and a molecular weight of 761.93 g/mol. Its IUPAC name is 2-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]-6,10-diphenylphenanthridine.

Molecular Properties

Compound Name2-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]-6,10-diphenylphenanthridine
PubChem CID146549168
Molecular FormulaC57H35N3
Molecular Weight761.93 g/mol
Exact Mass761.28
IUPAC Name2-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]-6,10-diphenylphenanthridine
SMILESc1ccc(-c2nc3ccc(-c4cc(-c5cc6ccccc6c6ccccc56)nc(-c5cc6ccccc6c6ccccc56)n4)cc3c3c(-c4ccccc4)cccc23)cc1
InChIInChI=1S/C57H35N3/c1-3-16-36(17-4-1)43-28-15-29-48-55(43)51-34-40(30-31-52(51)58-56(48)37-18-5-2-6-19-37)53-35-54(49-32-38-20-7-9-22-41(38)44-24-11-13-26-46(44)49)60-57(59-53)50-33-39-21-8-10-23-42(39)45-25-12-14-27-47(45)50/h1-35H
InChIKeyCYEWQELNKOGMFM-UHFFFAOYSA-N
XLogP15.13
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.93
LogP ≤ 515.13
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

10-[3-[4-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]phenyl]phenyl]-6-phenylphenanthridine
CID 146548146
2-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]-6,10-diphenylphenanthridine
CID 146548632
2-[4-[2,6-bis(4-methylphenyl)pyrimidin-4-yl]phenyl]-6,10-diphenylphenanthridine
CID 146549212
4-[4-[4,6-di(phenanthren-9-yl)-1,3,5-triazin-2-yl]phenyl]-6,10-diphenylphenanthridine
CID 146549913
6-[3-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]phenyl]benzo[k]phenanthridine
CID 122665638
6-[4-[3-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]phenyl]phenyl]-[1,2,5]thiadiazolo[3,4-k]phenanthridine
CID 165383295
2-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]-6,10-diphenylphenanthridine
CID 146548601
10-phenyl-6-[4-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenanthridine
CID 146548512
2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-10-phenyl-6-(2-phenylphenyl)phenanthridine
CID 146548752
8-[3-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]phenyl]-6-naphthalen-2-ylbenzo[k]phenanthridine
CID 122665310
2-phenyl-9-[6-phenyl-10-(4-phenylphenyl)phenanthridin-2-yl]-1,10-phenanthroline
CID 146548655
3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-6,10-diphenylphenanthridine
CID 146548653

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]-6,10-diphenylphenanthridine?
The IUPAC name of 2-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]-6,10-diphenylphenanthridine (CID 146549168) is 2-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]-6,10-diphenylphenanthridine.
What is the SMILES notation for 2-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]-6,10-diphenylphenanthridine?
The canonical SMILES for 2-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]-6,10-diphenylphenanthridine is c1ccc(-c2nc3ccc(-c4cc(-c5cc6ccccc6c6ccccc56)nc(-c5cc6ccccc6c6ccccc56)n4)cc3c3c(-c4ccccc4)cccc23)cc1.
What is the InChIKey of 2-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]-6,10-diphenylphenanthridine?
The InChIKey is CYEWQELNKOGMFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H35N3/c1-3-16-36(17-4-1)43-28-15-29-48-55(43)51-34-40(30-31-52(51)58-56(48)37-18-5-2-6-19-37)53-35-54(49-32-38-20-7-9-22-41(38)44-24-11-13-26-46(44)49)60-57(59-53)50-33-39-21-8-10-23-42(39)45-25-12-14-27-47(45)50/h1-35H.
What are the key properties of 2-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]-6,10-diphenylphenanthridine?
2-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]-6,10-diphenylphenanthridine has a molecular weight of 761.93 g/mol, XLogP of 15.13, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]-6,10-diphenylphenanthridine is sourced from PubChem (CID 146549168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).