13-[3-(3-pyridin-3-ylphenyl)phenyl]-2,5,21-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaene

C36H22N4 — CID 101443561

IUPAC13-[3-(3-pyridin-3-ylphenyl)phenyl]-2,5,21-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaene
SMILESc1cncc(-c2cccc(-c3cccc(-c4c5ccc6cccnc6c5nc5c4ccc4cccnc45)c3)c2)c1
InChIInChI=1S/C36H22N4/c1-6-25(20-27(8-1)29-12-3-17-37-22-29)26-7-2-9-28(21-26)32-30-15-13-23-10-4-18-38-33(23)35(30)40-36-31(32)16-14-24-11-5-19-39-34(24)36/h1-22H
InChIKeyFHESUJBMMLATRH-UHFFFAOYSA-N
MW510.60 g/mol
LogP8.88
Rot. Bonds3

About 13-[3-(3-pyridin-3-ylphenyl)phenyl]-2,5,21-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaene

13-[3-(3-pyridin-3-ylphenyl)phenyl]-2,5,21-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaene (PubChem CID 101443561) has the molecular formula C36H22N4 and a molecular weight of 510.60 g/mol. Its IUPAC name is 13-[3-(3-pyridin-3-ylphenyl)phenyl]-2,5,21-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaene.

Molecular Properties

Compound Name13-[3-(3-pyridin-3-ylphenyl)phenyl]-2,5,21-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaene
PubChem CID101443561
Molecular FormulaC36H22N4
Molecular Weight510.60 g/mol
Exact Mass510.18
IUPAC Name13-[3-(3-pyridin-3-ylphenyl)phenyl]-2,5,21-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaene
SMILESc1cncc(-c2cccc(-c3cccc(-c4c5ccc6cccnc6c5nc5c4ccc4cccnc45)c3)c2)c1
InChIInChI=1S/C36H22N4/c1-6-25(20-27(8-1)29-12-3-17-37-22-29)26-7-2-9-28(21-26)32-30-15-13-23-10-4-18-38-33(23)35(30)40-36-31(32)16-14-24-11-5-19-39-34(24)36/h1-22H
InChIKeyFHESUJBMMLATRH-UHFFFAOYSA-N
XLogP8.88
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.60
LogP ≤ 58.88
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'}

Analyze 13-[3-(3-pyridin-3-ylphenyl)phenyl]-2,5,21-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaene with MolForge

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Related Compounds

1,10-Phenanthroline
CID 1318
4,7-Diphenyl-1,10-phenanthroline
CID 72812
Bathocuproine
CID 65149
1,10-Phenanthroline hydrate
CID 21226
5-Methyl-1,10-phenanthroline
CID 72791
4,7-Dimethyl-1,10-phenanthroline
CID 72792
3,4,7,8-Tetramethyl-1,10-phenanthroline
CID 74265
4-Methyl-1,10-phenanthroline
CID 93149
5,6-Dimethyl-1,10-phenanthroline
CID 76357
2-Methyl-1,10-phenanthroline
CID 4913356
2,3-Dipyridyl-6,7-dimethylquinoxaline
CID 81109
1,10-Phenanthroline monohydrochloride monohydrate
CID 2723715

Frequently Asked Questions

What is the IUPAC name of 13-[3-(3-pyridin-3-ylphenyl)phenyl]-2,5,21-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaene?
The IUPAC name of 13-[3-(3-pyridin-3-ylphenyl)phenyl]-2,5,21-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaene (CID 101443561) is 13-[3-(3-pyridin-3-ylphenyl)phenyl]-2,5,21-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaene.
What is the SMILES notation for 13-[3-(3-pyridin-3-ylphenyl)phenyl]-2,5,21-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaene?
The canonical SMILES for 13-[3-(3-pyridin-3-ylphenyl)phenyl]-2,5,21-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaene is c1cncc(-c2cccc(-c3cccc(-c4c5ccc6cccnc6c5nc5c4ccc4cccnc45)c3)c2)c1.
What is the InChIKey of 13-[3-(3-pyridin-3-ylphenyl)phenyl]-2,5,21-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaene?
The InChIKey is FHESUJBMMLATRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22N4/c1-6-25(20-27(8-1)29-12-3-17-37-22-29)26-7-2-9-28(21-26)32-30-15-13-23-10-4-18-38-33(23)35(30)40-36-31(32)16-14-24-11-5-19-39-34(24)36/h1-22H.
What are the key properties of 13-[3-(3-pyridin-3-ylphenyl)phenyl]-2,5,21-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaene?
13-[3-(3-pyridin-3-ylphenyl)phenyl]-2,5,21-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaene has a molecular weight of 510.60 g/mol, XLogP of 8.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[3-(3-pyridin-3-ylphenyl)phenyl]-2,5,21-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaene is sourced from PubChem (CID 101443561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).