9-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]-2,14-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene

C61H40N4 — CID 164805287

IUPAC9-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]-2,14-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene
SMILESc1ccc(-c2ccc(-c3ccccc3-c3cc(-c4ccccc4-c4ccc(-c5ccccn5)cc4)cc(-c4ccccc4-c4ccc5c(c4)c4cccn4c4cccnc54)c3)cc2)nc1
InChIInChI=1S/C61H40N4/c1-4-16-52(49(13-1)41-23-27-43(28-24-41)57-19-7-9-33-62-57)46-37-47(53-17-5-2-14-50(53)42-25-29-44(30-26-42)58-20-8-10-34-63-58)39-48(38-46)54-18-6-3-15-51(54)45-31-32-55-56(40-45)59-22-12-36-65(59)60-21-11-35-64-61(55)60/h1-40H
InChIKeyHFUJPZWACZNPCH-UHFFFAOYSA-N
MW829.02 g/mol
LogP15.77
Rot. Bonds8

About 9-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]-2,14-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene

9-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]-2,14-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene (PubChem CID 164805287) has the molecular formula C61H40N4 and a molecular weight of 829.02 g/mol. Its IUPAC name is 9-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]-2,14-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene.

Molecular Properties

Compound Name9-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]-2,14-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene
PubChem CID164805287
Molecular FormulaC61H40N4
Molecular Weight829.02 g/mol
Exact Mass828.33
IUPAC Name9-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]-2,14-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene
SMILESc1ccc(-c2ccc(-c3ccccc3-c3cc(-c4ccccc4-c4ccc(-c5ccccn5)cc4)cc(-c4ccccc4-c4ccc5c(c4)c4cccn4c4cccnc54)c3)cc2)nc1
InChIInChI=1S/C61H40N4/c1-4-16-52(49(13-1)41-23-27-43(28-24-41)57-19-7-9-33-62-57)46-37-47(53-17-5-2-14-50(53)42-25-29-44(30-26-42)58-20-8-10-34-63-58)39-48(38-46)54-18-6-3-15-51(54)45-31-32-55-56(40-45)59-22-12-36-65(59)60-21-11-35-64-61(55)60/h1-40H
InChIKeyHFUJPZWACZNPCH-UHFFFAOYSA-N
XLogP15.77
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.02
LogP ≤ 515.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

9-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]-2,3,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene
CID 164805503
9-[2-[3,5-bis[2-[4-(1-methylimidazol-2-yl)phenyl]phenyl]phenyl]phenyl]-2,5,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene
CID 155711856
2-[3-[2-[2-(3,5-dipyridin-2-ylphenyl)phenyl]phenyl]-5-pyridin-2-ylphenyl]pyridine
CID 71534257
2-[3-pyridin-3-yl-5-[2-(4-triphenylen-2-ylphenyl)phenyl]phenyl]pyridine
CID 118014153
5-[3-[3,6-bis(2-pyridin-2-ylphenyl)carbazol-9-yl]phenyl]-8-(2-pyridin-2-ylphenyl)pyrido[3,2-b]indole;ethene
CID 144612501
4,6-bis[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]pyrimidine
CID 134313268
[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]-trimethylsilane;methane
CID 161355015
7-[9-[3-(3,5-dipyridin-2-ylphenyl)phenyl]carbazol-3-yl]-5-phenylpyrido[3,2-b]indole
CID 129221946
8-[9-[3-(3,5-dipyridin-2-ylphenyl)phenyl]carbazol-3-yl]-5-phenylpyrido[3,2-b]indole
CID 129221984
7-[9-(3,5-dipyridin-2-ylphenyl)carbazol-3-yl]-5-phenylpyrido[3,2-b]indole
CID 129221939
5-(9-methylcarbazol-3-yl)-8-(2-pyridin-2-ylphenyl)pyrido[3,2-b]indole
CID 58370085
2-[3-(2-phenylphenyl)phenyl]pyridine
CID 59403973

Frequently Asked Questions

What is the IUPAC name of 9-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]-2,14-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene?
The IUPAC name of 9-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]-2,14-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene (CID 164805287) is 9-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]-2,14-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene.
What is the SMILES notation for 9-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]-2,14-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene?
The canonical SMILES for 9-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]-2,14-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene is c1ccc(-c2ccc(-c3ccccc3-c3cc(-c4ccccc4-c4ccc(-c5ccccn5)cc4)cc(-c4ccccc4-c4ccc5c(c4)c4cccn4c4cccnc54)c3)cc2)nc1.
What is the InChIKey of 9-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]-2,14-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene?
The InChIKey is HFUJPZWACZNPCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H40N4/c1-4-16-52(49(13-1)41-23-27-43(28-24-41)57-19-7-9-33-62-57)46-37-47(53-17-5-2-14-50(53)42-25-29-44(30-26-42)58-20-8-10-34-63-58)39-48(38-46)54-18-6-3-15-51(54)45-31-32-55-56(40-45)59-22-12-36-65(59)60-21-11-35-64-61(55)60/h1-40H.
What are the key properties of 9-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]-2,14-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene?
9-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]-2,14-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene has a molecular weight of 829.02 g/mol, XLogP of 15.77, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]-2,14-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene is sourced from PubChem (CID 164805287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).