3-[3,5-di(phenanthren-9-yl)phenyl]-2-phenanthren-9-yl-4-phenyl-1,2-dihydro-1,3-diazet-3-ium

C56H37N2+ — CID 145377778

IUPAC3-[3,5-di(phenanthren-9-yl)phenyl]-2-phenanthren-9-yl-4-phenyl-1,2-dihydro-1,3-diazet-3-ium
SMILESc1ccc(C2=[N+](c3cc(-c4cc5ccccc5c5ccccc45)cc(-c4cc5ccccc5c5ccccc45)c3)C(c3cc4ccccc4c4ccccc34)N2)cc1
InChIInChI=1S/C56H36N2/c1-2-16-36(17-3-1)55-57-56(54-35-39-20-6-9-23-45(39)48-26-12-15-29-51(48)54)58(55)42-31-40(52-33-37-18-4-7-21-43(37)46-24-10-13-27-49(46)52)30-41(32-42)53-34-38-19-5-8-22-44(38)47-25-11-14-28-50(47)53/h1-35,56H/p+1
InChIKeyFGUFJJNYDZIECL-UHFFFAOYSA-O
MW737.93 g/mol
LogP14.33
Rot. Bonds5

About 3-[3,5-di(phenanthren-9-yl)phenyl]-2-phenanthren-9-yl-4-phenyl-1,2-dihydro-1,3-diazet-3-ium

3-[3,5-di(phenanthren-9-yl)phenyl]-2-phenanthren-9-yl-4-phenyl-1,2-dihydro-1,3-diazet-3-ium (PubChem CID 145377778) has the molecular formula C56H37N2+ and a molecular weight of 737.93 g/mol. Its IUPAC name is 3-[3,5-di(phenanthren-9-yl)phenyl]-2-phenanthren-9-yl-4-phenyl-1,2-dihydro-1,3-diazet-3-ium.

Molecular Properties

Compound Name3-[3,5-di(phenanthren-9-yl)phenyl]-2-phenanthren-9-yl-4-phenyl-1,2-dihydro-1,3-diazet-3-ium
PubChem CID145377778
Molecular FormulaC56H37N2+
Molecular Weight737.93 g/mol
Exact Mass737.30
IUPAC Name3-[3,5-di(phenanthren-9-yl)phenyl]-2-phenanthren-9-yl-4-phenyl-1,2-dihydro-1,3-diazet-3-ium
SMILESc1ccc(C2=[N+](c3cc(-c4cc5ccccc5c5ccccc45)cc(-c4cc5ccccc5c5ccccc45)c3)C(c3cc4ccccc4c4ccccc34)N2)cc1
InChIInChI=1S/C56H36N2/c1-2-16-36(17-3-1)55-57-56(54-35-39-20-6-9-23-45(39)48-26-12-15-29-51(48)54)58(55)42-31-40(52-33-37-18-4-7-21-43(37)46-24-10-13-27-49(46)52)30-41(32-42)53-34-38-19-5-8-22-44(38)47-25-11-14-28-50(47)53/h1-35,56H/p+1
InChIKeyFGUFJJNYDZIECL-UHFFFAOYSA-O
XLogP14.33
TPSA15.04 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.93
LogP ≤ 514.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

9-[3,5-di(phenanthren-9-yl)phenyl]phenanthrene
CID 11801830
9-(3-methyl-5-phenylphenyl)phenanthrene
CID 156682596
4-[3-(2,6-diphenyl-4-pyridinyl)-5-phenanthren-9-ylphenyl]-2,6-diphenylpyridine
CID 59428688
4-[3,5-di(phenanthren-9-yl)phenyl]-2,6-diphenylpyrimidine
CID 89416703
3-(3-hydroxy-5-phenanthren-9-ylphenyl)-5-phenanthren-9-ylphenol
CID 89295941
9-[3-[6-(6-phenanthren-9-ylnaphthalen-2-yl)naphthalen-2-yl]phenyl]phenanthrene;9-[3-[6-(6-phenylnaphthalen-2-yl)naphthalen-2-yl]phenyl]phenanthrene
CID 158676895
9-phenanthren-9-yl-10-phenylanthracene
CID 59592440
9-(4-iodophenyl)phenanthrene
CID 89083753
2-(4-phenanthren-9-ylphenyl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 129150845
4,6-bis(3-phenanthren-9-ylphenyl)-2-phenylpyrimidine
CID 89416701
2-(3-phenanthren-9-ylphenyl)-7-[7-(2-phenylphenyl)phenanthren-2-yl]phenanthrene
CID 59629226
9-(3-phenanthren-9-ylphenyl)-10-(2-phenylphenyl)anthracene
CID 58151317

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-di(phenanthren-9-yl)phenyl]-2-phenanthren-9-yl-4-phenyl-1,2-dihydro-1,3-diazet-3-ium?
The IUPAC name of 3-[3,5-di(phenanthren-9-yl)phenyl]-2-phenanthren-9-yl-4-phenyl-1,2-dihydro-1,3-diazet-3-ium (CID 145377778) is 3-[3,5-di(phenanthren-9-yl)phenyl]-2-phenanthren-9-yl-4-phenyl-1,2-dihydro-1,3-diazet-3-ium.
What is the SMILES notation for 3-[3,5-di(phenanthren-9-yl)phenyl]-2-phenanthren-9-yl-4-phenyl-1,2-dihydro-1,3-diazet-3-ium?
The canonical SMILES for 3-[3,5-di(phenanthren-9-yl)phenyl]-2-phenanthren-9-yl-4-phenyl-1,2-dihydro-1,3-diazet-3-ium is c1ccc(C2=[N+](c3cc(-c4cc5ccccc5c5ccccc45)cc(-c4cc5ccccc5c5ccccc45)c3)C(c3cc4ccccc4c4ccccc34)N2)cc1.
What is the InChIKey of 3-[3,5-di(phenanthren-9-yl)phenyl]-2-phenanthren-9-yl-4-phenyl-1,2-dihydro-1,3-diazet-3-ium?
The InChIKey is FGUFJJNYDZIECL-UHFFFAOYSA-O. The full InChI is InChI=1S/C56H36N2/c1-2-16-36(17-3-1)55-57-56(54-35-39-20-6-9-23-45(39)48-26-12-15-29-51(48)54)58(55)42-31-40(52-33-37-18-4-7-21-43(37)46-24-10-13-27-49(46)52)30-41(32-42)53-34-38-19-5-8-22-44(38)47-25-11-14-28-50(47)53/h1-35,56H/p+1.
What are the key properties of 3-[3,5-di(phenanthren-9-yl)phenyl]-2-phenanthren-9-yl-4-phenyl-1,2-dihydro-1,3-diazet-3-ium?
3-[3,5-di(phenanthren-9-yl)phenyl]-2-phenanthren-9-yl-4-phenyl-1,2-dihydro-1,3-diazet-3-ium has a molecular weight of 737.93 g/mol, XLogP of 14.33, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-di(phenanthren-9-yl)phenyl]-2-phenanthren-9-yl-4-phenyl-1,2-dihydro-1,3-diazet-3-ium is sourced from PubChem (CID 145377778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).