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

C45H33B3N6 — CID 170518396

IUPAC4-[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
SMILESC1=CB2N3C=CC=CB3N3C=CC(c4ccc(-c5nc(-c6ccccc6)nc(-c6ccc(-c7ccccc7)cc6)n5)cc4-c4ccccc4)=CB3N2C=C1
InChIInChI=1S/C45H33B3N6/c1-4-14-34(15-5-1)35-20-22-38(23-21-35)44-49-43(37-18-8-3-9-19-37)50-45(51-44)39-24-25-41(42(32-39)36-16-6-2-7-17-36)40-26-31-54-47-28-10-12-29-52(47)46-27-11-13-30-53(46)48(54)33-40/h1-33H
InChIKeyDLOBRRZSSAGDCC-UHFFFAOYSA-N
MW690.24 g/mol
LogP9.29
Rot. Bonds6

About 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

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 (PubChem CID 170518396) has the molecular formula C45H33B3N6 and a molecular weight of 690.24 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID170518396
Molecular FormulaC45H33B3N6
Molecular Weight690.24 g/mol
Exact Mass690.30
IUPAC Name4-[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
SMILESC1=CB2N3C=CC=CB3N3C=CC(c4ccc(-c5nc(-c6ccccc6)nc(-c6ccc(-c7ccccc7)cc6)n5)cc4-c4ccccc4)=CB3N2C=C1
InChIInChI=1S/C45H33B3N6/c1-4-14-34(15-5-1)35-20-22-38(23-21-35)44-49-43(37-18-8-3-9-19-37)50-45(51-44)39-24-25-41(42(32-39)36-16-6-2-7-17-36)40-26-31-54-47-28-10-12-29-52(47)46-27-11-13-30-53(46)48(54)33-40/h1-33H
InChIKeyDLOBRRZSSAGDCC-UHFFFAOYSA-N
XLogP9.29
TPSA48.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.24
LogP ≤ 59.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-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 170518477
2-(3,4-diphenylphenyl)-4-(4-phenylphenyl)-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 171052347
2-(3,4-diphenylphenyl)-4-(4-phenylphenyl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 171052309
2-[3-[3-(2,4-diphenylphenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 171440358
2-(2,4-diphenylphenyl)-4-(4-phenylphenyl)-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 171052413
2-(2,5-diphenylphenyl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 171052509
2-phenyl-4-(3-phenylphenyl)-6-[3-phenyl-4-(2-phenylphenyl)phenyl]-1,3,5-triazine
CID 171052388
2-(3-phenylphenyl)-4-(4-phenylphenyl)-6-[3-phenyl-4-(2-phenylphenyl)phenyl]-1,3,5-triazine
CID 171052601
2-(2,4-diphenylphenyl)-4-(4-phenylphenyl)-6-[4-(2-phenylphenyl)phenyl]-1,3,5-triazine
CID 171052556
2-(2,4-diphenylphenyl)-4-(4-phenylphenyl)-6-[2-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 171052536
2-(2,5-diphenylphenyl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 171052606
2,4,6-tris(2,4-diphenylphenyl)-1,3,5-triazine
CID 171052464

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C1=CB2N3C=CC=CB3N3C=CC(c4ccc(-c5nc(-c6ccccc6)nc(-c6ccc(-c7ccccc7)cc6)n5)cc4-c4ccccc4)=CB3N2C=C1.
What is the InChIKey of 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?
The InChIKey is DLOBRRZSSAGDCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H33B3N6/c1-4-14-34(15-5-1)35-20-22-38(23-21-35)44-49-43(37-18-8-3-9-19-37)50-45(51-44)39-24-25-41(42(32-39)36-16-6-2-7-17-36)40-26-31-54-47-28-10-12-29-52(47)46-27-11-13-30-53(46)48(54)33-40/h1-33H.
What are the key properties of 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?
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 has a molecular weight of 690.24 g/mol, XLogP of 9.29, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170518396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).