10-(4,6-dipyridin-4-yl-1,3,5-triazin-2-yl)-3,16-bis(3-phenylphenyl)-1,7,13-triaza-2,8,14-triboratetracyclo[12.4.0.02,7.08,13]octadeca-3,5,9,11,15,17-hexaene

C49H35B3N8 — CID 170518529

IUPAC10-(4,6-dipyridin-4-yl-1,3,5-triazin-2-yl)-3,16-bis(3-phenylphenyl)-1,7,13-triaza-2,8,14-triboratetracyclo[12.4.0.02,7.08,13]octadeca-3,5,9,11,15,17-hexaene
SMILESC1=CN2B3C=C(c4nc(-c5ccncc5)nc(-c5ccncc5)n4)C=CN3B3C=C(c4cccc(-c5ccccc5)c4)C=CN3B2C(c2cccc(-c3ccccc3)c2)=C1
InChIInChI=1S/C49H35B3N8/c1-3-10-36(11-4-1)40-14-7-16-42(32-40)44-23-31-60-50(34-44)58-30-24-45(49-56-47(38-19-25-53-26-20-38)55-48(57-49)39-21-27-54-28-22-39)35-51(58)59-29-9-18-46(52(59)60)43-17-8-15-41(33-43)37-12-5-2-6-13-37/h1-35H
InChIKeyJZSKAWHWNWEONR-UHFFFAOYSA-N
MW768.31 g/mol
LogP9.46
Rot. Bonds7

About 10-(4,6-dipyridin-4-yl-1,3,5-triazin-2-yl)-3,16-bis(3-phenylphenyl)-1,7,13-triaza-2,8,14-triboratetracyclo[12.4.0.02,7.08,13]octadeca-3,5,9,11,15,17-hexaene

10-(4,6-dipyridin-4-yl-1,3,5-triazin-2-yl)-3,16-bis(3-phenylphenyl)-1,7,13-triaza-2,8,14-triboratetracyclo[12.4.0.02,7.08,13]octadeca-3,5,9,11,15,17-hexaene (PubChem CID 170518529) has the molecular formula C49H35B3N8 and a molecular weight of 768.31 g/mol. Its IUPAC name is 10-(4,6-dipyridin-4-yl-1,3,5-triazin-2-yl)-3,16-bis(3-phenylphenyl)-1,7,13-triaza-2,8,14-triboratetracyclo[12.4.0.02,7.08,13]octadeca-3,5,9,11,15,17-hexaene.

Molecular Properties

Compound Name10-(4,6-dipyridin-4-yl-1,3,5-triazin-2-yl)-3,16-bis(3-phenylphenyl)-1,7,13-triaza-2,8,14-triboratetracyclo[12.4.0.02,7.08,13]octadeca-3,5,9,11,15,17-hexaene
PubChem CID170518529
Molecular FormulaC49H35B3N8
Molecular Weight768.31 g/mol
Exact Mass768.33
IUPAC Name10-(4,6-dipyridin-4-yl-1,3,5-triazin-2-yl)-3,16-bis(3-phenylphenyl)-1,7,13-triaza-2,8,14-triboratetracyclo[12.4.0.02,7.08,13]octadeca-3,5,9,11,15,17-hexaene
SMILESC1=CN2B3C=C(c4nc(-c5ccncc5)nc(-c5ccncc5)n4)C=CN3B3C=C(c4cccc(-c5ccccc5)c4)C=CN3B2C(c2cccc(-c3ccccc3)c2)=C1
InChIInChI=1S/C49H35B3N8/c1-3-10-36(11-4-1)40-14-7-16-42(32-40)44-23-31-60-50(34-44)58-30-24-45(49-56-47(38-19-25-53-26-20-38)55-48(57-49)39-21-27-54-28-22-39)35-51(58)59-29-9-18-46(52(59)60)43-17-8-15-41(33-43)37-12-5-2-6-13-37/h1-35H
InChIKeyJZSKAWHWNWEONR-UHFFFAOYSA-N
XLogP9.46
TPSA74.17 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.31
LogP ≤ 59.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 10-(4,6-dipyridin-4-yl-1,3,5-triazin-2-yl)-3,16-bis(3-phenylphenyl)-1,7,13-triaza-2,8,14-triboratetracyclo[12.4.0.02,7.08,13]octadeca-3,5,9,11,15,17-hexaene with MolForge

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Related Compounds

2-[4-[3-(3-phenylphenyl)-5-(4-phenylphenyl)phenyl]phenyl]-4,6-dipyridin-4-yl-1,3,5-triazine
CID 168835981
4-[2-phenyl-4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,7,13-triaza-2,8,14-triboratetracyclo[12.4.0.02,7.08,13]octadeca-3,5,9,11,15,17-hexaene
CID 170518396
2,4-bis(3,5-diphenylphenyl)-6-pyridin-4-yl-1,3,5-triazine
CID 153435475
2,4-diphenyl-6-[3-[4-(6-pyridin-4-yl-3-pyridinyl)phenyl]phenyl]-1,3,5-triazine
CID 134380937
2,4-diphenyl-6-[4-[3-[2-phenyl-6-(4-pyridin-4-ylphenyl)pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine
CID 163606051
2,4-diphenyl-6-[4-[3-[6-phenyl-2-(3-pyridin-4-ylphenyl)pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine
CID 163452387
2,4-diphenyl-6-[3-(4-pyridin-4-ylphenyl)phenyl]pyrimidine
CID 165168331
2-[3-[3-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine;2-[3-[3-[3-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine;2-[3-[3-[3-[3-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 157455231
2,4-bis[4-(3-phenylphenyl)phenyl]-6-[4-[3-(3-phenylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 166571194
4-[4-(3-phenylphenyl)phenyl]pyridine
CID 58943522
2,4-diphenyl-6-[3-[3-[3-[3-[4-phenyl-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]phenyl]-1,3,5-triazine;2,4-diphenyl-6-[3-[3-[3-[4-phenyl-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]-1,3,5-triazine
CID 157466607
2,4-diphenyl-6-[3-[3-(3-phenylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 121311668

Frequently Asked Questions

What is the IUPAC name of 10-(4,6-dipyridin-4-yl-1,3,5-triazin-2-yl)-3,16-bis(3-phenylphenyl)-1,7,13-triaza-2,8,14-triboratetracyclo[12.4.0.02,7.08,13]octadeca-3,5,9,11,15,17-hexaene?
The IUPAC name of 10-(4,6-dipyridin-4-yl-1,3,5-triazin-2-yl)-3,16-bis(3-phenylphenyl)-1,7,13-triaza-2,8,14-triboratetracyclo[12.4.0.02,7.08,13]octadeca-3,5,9,11,15,17-hexaene (CID 170518529) is 10-(4,6-dipyridin-4-yl-1,3,5-triazin-2-yl)-3,16-bis(3-phenylphenyl)-1,7,13-triaza-2,8,14-triboratetracyclo[12.4.0.02,7.08,13]octadeca-3,5,9,11,15,17-hexaene.
What is the SMILES notation for 10-(4,6-dipyridin-4-yl-1,3,5-triazin-2-yl)-3,16-bis(3-phenylphenyl)-1,7,13-triaza-2,8,14-triboratetracyclo[12.4.0.02,7.08,13]octadeca-3,5,9,11,15,17-hexaene?
The canonical SMILES for 10-(4,6-dipyridin-4-yl-1,3,5-triazin-2-yl)-3,16-bis(3-phenylphenyl)-1,7,13-triaza-2,8,14-triboratetracyclo[12.4.0.02,7.08,13]octadeca-3,5,9,11,15,17-hexaene is C1=CN2B3C=C(c4nc(-c5ccncc5)nc(-c5ccncc5)n4)C=CN3B3C=C(c4cccc(-c5ccccc5)c4)C=CN3B2C(c2cccc(-c3ccccc3)c2)=C1.
What is the InChIKey of 10-(4,6-dipyridin-4-yl-1,3,5-triazin-2-yl)-3,16-bis(3-phenylphenyl)-1,7,13-triaza-2,8,14-triboratetracyclo[12.4.0.02,7.08,13]octadeca-3,5,9,11,15,17-hexaene?
The InChIKey is JZSKAWHWNWEONR-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H35B3N8/c1-3-10-36(11-4-1)40-14-7-16-42(32-40)44-23-31-60-50(34-44)58-30-24-45(49-56-47(38-19-25-53-26-20-38)55-48(57-49)39-21-27-54-28-22-39)35-51(58)59-29-9-18-46(52(59)60)43-17-8-15-41(33-43)37-12-5-2-6-13-37/h1-35H.
What are the key properties of 10-(4,6-dipyridin-4-yl-1,3,5-triazin-2-yl)-3,16-bis(3-phenylphenyl)-1,7,13-triaza-2,8,14-triboratetracyclo[12.4.0.02,7.08,13]octadeca-3,5,9,11,15,17-hexaene?
10-(4,6-dipyridin-4-yl-1,3,5-triazin-2-yl)-3,16-bis(3-phenylphenyl)-1,7,13-triaza-2,8,14-triboratetracyclo[12.4.0.02,7.08,13]octadeca-3,5,9,11,15,17-hexaene has a molecular weight of 768.31 g/mol, XLogP of 9.46, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4,6-dipyridin-4-yl-1,3,5-triazin-2-yl)-3,16-bis(3-phenylphenyl)-1,7,13-triaza-2,8,14-triboratetracyclo[12.4.0.02,7.08,13]octadeca-3,5,9,11,15,17-hexaene is sourced from PubChem (CID 170518529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).