13-[3-[3-(2,6-diphenyl-4-pyridinyl)phenyl]phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene

C50H32N2 — CID 134445662

IUPAC13-[3-[3-(2,6-diphenyl-4-pyridinyl)phenyl]phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene
SMILESc1ccc(-c2cc(-c3cccc(-c4cccc(-c5c6ccc7ccccc7c6nc6c5ccc5ccccc56)c4)c3)cc(-c3ccccc3)n2)cc1
InChIInChI=1S/C50H32N2/c1-3-15-35(16-4-1)46-31-41(32-47(51-46)36-17-5-2-6-18-36)39-21-11-19-37(29-39)38-20-12-22-40(30-38)48-44-27-25-33-13-7-9-23-42(33)49(44)52-50-43-24-10-8-14-34(43)26-28-45(48)50/h1-32H
InChIKeyKWDQEOLLMZTXDR-UHFFFAOYSA-N
MW660.82 g/mol
LogP13.42
Rot. Bonds5

About 13-[3-[3-(2,6-diphenyl-4-pyridinyl)phenyl]phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene

13-[3-[3-(2,6-diphenyl-4-pyridinyl)phenyl]phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene (PubChem CID 134445662) has the molecular formula C50H32N2 and a molecular weight of 660.82 g/mol. Its IUPAC name is 13-[3-[3-(2,6-diphenyl-4-pyridinyl)phenyl]phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene.

Molecular Properties

Compound Name13-[3-[3-(2,6-diphenyl-4-pyridinyl)phenyl]phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene
PubChem CID134445662
Molecular FormulaC50H32N2
Molecular Weight660.82 g/mol
Exact Mass660.26
IUPAC Name13-[3-[3-(2,6-diphenyl-4-pyridinyl)phenyl]phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene
SMILESc1ccc(-c2cc(-c3cccc(-c4cccc(-c5c6ccc7ccccc7c6nc6c5ccc5ccccc56)c4)c3)cc(-c3ccccc3)n2)cc1
InChIInChI=1S/C50H32N2/c1-3-15-35(16-4-1)46-31-41(32-47(51-46)36-17-5-2-6-18-36)39-21-11-19-37(29-39)38-20-12-22-40(30-38)48-44-27-25-33-13-7-9-23-42(33)49(44)52-50-43-24-10-8-14-34(43)26-28-45(48)50/h1-32H
InChIKeyKWDQEOLLMZTXDR-UHFFFAOYSA-N
XLogP13.42
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.82
LogP ≤ 513.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

13-[3-(3,5-dipyridin-3-ylphenyl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene
CID 134445656
[3-(2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaen-13-yl)phenyl]-diphenylphosphane
CID 123786527
4-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-2,6-diphenylpyridine
CID 90361557
13-[4-[3-(2,3,4,5-tetraphenylphenyl)phenyl]phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene
CID 134445559
2,6-diphenyl-4-[3-(3-phenylphenyl)phenyl]pyridine
CID 58943255
2,6-diphenyl-4-[4-(3-triphenylen-2-ylphenyl)phenyl]pyridine
CID 139518099
(2-phenylbenzo[h]quinolin-4-yl)methanamine
CID 122193009
2,4-diphenyl-6-[3-[3-[3-(2,3,4,5-tetraphenylphenyl)phenyl]phenyl]phenyl]-1,3,5-triazine;2,4-diphenyl-6-[3-[3-(2,3,4,5-tetraphenylphenyl)phenyl]phenyl]-1,3,5-triazine;2,4-diphenyl-6-[3-(2,3,4,5-tetraphenylphenyl)phenyl]-1,3,5-triazine;2-phenyl-4-(3-phenylphenyl)-6-[3-(2,3,4,5-tetraphenylphenyl)phenyl]-1,3,5-triazine;13-[3-[3-(2,3,4,5-tetraphenylphenyl)phenyl]phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene;13-[4-[3-(2,3,4,5-tetraphenylphenyl)phenyl]phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene
CID 158023215
2-(9,10-diphenylanthracen-2-yl)-4,6-diphenyl-1,3,5-triazine;4-[3-(9,10-diphenylanthracen-2-yl)phenyl]-2,6-diphenylpyridine;2,4-diphenyl-6-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-1,3,5-triazine;4,6-diphenyl-2-[4-(10-phenylanthracen-9-yl)phenyl]pyrimidine
CID 165107477
13-[3-(4-quinolin-8-ylphenyl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene
CID 134453283
bis(4-[4-[3-[4-[2,6-bis(4-phenylphenyl)-4-pyridinyl]phenyl]phenyl]phenyl]-2,6-bis(4-phenylphenyl)pyridine);2-[4-[4-[3-[4-[4-(2,6-diphenyl-4-pyridinyl)phenyl]phenyl]phenyl]phenyl]phenyl]-4,6-diphenylpyridine;4-[4-[4-[3-[4-[4-(2,6-diphenyl-4-pyridinyl)phenyl]phenyl]phenyl]phenyl]phenyl]-2,6-diphenylpyridine
CID 161135007
13-[3-(3-ethynylphenyl)-5-phenanthren-9-ylphenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene
CID 165067439

Frequently Asked Questions

What is the IUPAC name of 13-[3-[3-(2,6-diphenyl-4-pyridinyl)phenyl]phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene?
The IUPAC name of 13-[3-[3-(2,6-diphenyl-4-pyridinyl)phenyl]phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene (CID 134445662) is 13-[3-[3-(2,6-diphenyl-4-pyridinyl)phenyl]phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene.
What is the SMILES notation for 13-[3-[3-(2,6-diphenyl-4-pyridinyl)phenyl]phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene?
The canonical SMILES for 13-[3-[3-(2,6-diphenyl-4-pyridinyl)phenyl]phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene is c1ccc(-c2cc(-c3cccc(-c4cccc(-c5c6ccc7ccccc7c6nc6c5ccc5ccccc56)c4)c3)cc(-c3ccccc3)n2)cc1.
What is the InChIKey of 13-[3-[3-(2,6-diphenyl-4-pyridinyl)phenyl]phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene?
The InChIKey is KWDQEOLLMZTXDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H32N2/c1-3-15-35(16-4-1)46-31-41(32-47(51-46)36-17-5-2-6-18-36)39-21-11-19-37(29-39)38-20-12-22-40(30-38)48-44-27-25-33-13-7-9-23-42(33)49(44)52-50-43-24-10-8-14-34(43)26-28-45(48)50/h1-32H.
What are the key properties of 13-[3-[3-(2,6-diphenyl-4-pyridinyl)phenyl]phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene?
13-[3-[3-(2,6-diphenyl-4-pyridinyl)phenyl]phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene has a molecular weight of 660.82 g/mol, XLogP of 13.42, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[3-[3-(2,6-diphenyl-4-pyridinyl)phenyl]phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene is sourced from PubChem (CID 134445662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).