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

C60H39N5 — CID 164805503

IUPAC9-[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
SMILESc1ccc(-c2ccc(-c3ccccc3-c3cc(-c4ccccc4-c4ccc(-c5ccccn5)cc4)cc(-c4ccccc4-c4ccc5c(c4)c4ccnn4c4cccnc54)c3)cc2)nc1
InChIInChI=1S/C60H39N5/c1-4-15-51(48(12-1)40-21-25-42(26-22-40)56-18-7-9-32-61-56)45-36-46(52-16-5-2-13-49(52)41-23-27-43(28-24-41)57-19-8-10-33-62-57)38-47(37-45)53-17-6-3-14-50(53)44-29-30-54-55(39-44)58-31-35-64-65(58)59-20-11-34-63-60(54)59/h1-39H
InChIKeyOJDMWCGTERONLO-UHFFFAOYSA-N
MW830.01 g/mol
LogP15.16
Rot. Bonds8

About 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

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 (PubChem CID 164805503) has the molecular formula C60H39N5 and a molecular weight of 830.01 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-[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
PubChem CID164805503
Molecular FormulaC60H39N5
Molecular Weight830.01 g/mol
Exact Mass829.32
IUPAC Name9-[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
SMILESc1ccc(-c2ccc(-c3ccccc3-c3cc(-c4ccccc4-c4ccc(-c5ccccn5)cc4)cc(-c4ccccc4-c4ccc5c(c4)c4ccnn4c4cccnc54)c3)cc2)nc1
InChIInChI=1S/C60H39N5/c1-4-15-51(48(12-1)40-21-25-42(26-22-40)56-18-7-9-32-61-56)45-36-46(52-16-5-2-13-49(52)41-23-27-43(28-24-41)57-19-8-10-33-62-57)38-47(37-45)53-17-6-3-14-50(53)44-29-30-54-55(39-44)58-31-35-64-65(58)59-20-11-34-63-60(54)59/h1-39H
InChIKeyOJDMWCGTERONLO-UHFFFAOYSA-N
XLogP15.16
TPSA55.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.01
LogP ≤ 515.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]-trimethylsilane;methane
CID 161355015
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
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
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
2-phenyl-5-[2-[3-[2-(6-phenyl-3-pyridinyl)phenyl]-5-[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]pyridine
CID 122487708
9-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-17-methyl-2,3,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene
CID 164805501

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2ccc(-c3ccccc3-c3cc(-c4ccccc4-c4ccc(-c5ccccn5)cc4)cc(-c4ccccc4-c4ccc5c(c4)c4ccnn4c4cccnc54)c3)cc2)nc1.
What is the InChIKey of 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?
The InChIKey is OJDMWCGTERONLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H39N5/c1-4-15-51(48(12-1)40-21-25-42(26-22-40)56-18-7-9-32-61-56)45-36-46(52-16-5-2-13-49(52)41-23-27-43(28-24-41)57-19-8-10-33-62-57)38-47(37-45)53-17-6-3-14-50(53)44-29-30-54-55(39-44)58-31-35-64-65(58)59-20-11-34-63-60(54)59/h1-39H.
What are the key properties of 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?
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 has a molecular weight of 830.01 g/mol, XLogP of 15.16, 8 rotatable bonds, 0 hydrogen bond donors, and 5 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]-2,3,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene is sourced from PubChem (CID 164805503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).