8-(2,6-diphenylpyrimidin-4-yl)-15-phenyl-8,10,12-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene

C36H23N5 — CID 126682761

IUPAC8-(2,6-diphenylpyrimidin-4-yl)-15-phenyl-8,10,12-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene
SMILESc1ccc(-c2cc3c4c(ncnc4c2)N(c2cc(-c4ccccc4)nc(-c4ccccc4)n2)c2ccccc2-3)cc1
InChIInChI=1S/C36H23N5/c1-4-12-24(13-5-1)27-20-29-28-18-10-11-19-32(28)41(36-34(29)31(21-27)37-23-38-36)33-22-30(25-14-6-2-7-15-25)39-35(40-33)26-16-8-3-9-17-26/h1-23H
InChIKeyKSSVQRNUWJBQMD-UHFFFAOYSA-N
MW525.62 g/mol
LogP8.87
Rot. Bonds4

About 8-(2,6-diphenylpyrimidin-4-yl)-15-phenyl-8,10,12-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene

8-(2,6-diphenylpyrimidin-4-yl)-15-phenyl-8,10,12-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene (PubChem CID 126682761) has the molecular formula C36H23N5 and a molecular weight of 525.62 g/mol. Its IUPAC name is 8-(2,6-diphenylpyrimidin-4-yl)-15-phenyl-8,10,12-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene.

Molecular Properties

Compound Name8-(2,6-diphenylpyrimidin-4-yl)-15-phenyl-8,10,12-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene
PubChem CID126682761
Molecular FormulaC36H23N5
Molecular Weight525.62 g/mol
Exact Mass525.20
IUPAC Name8-(2,6-diphenylpyrimidin-4-yl)-15-phenyl-8,10,12-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene
SMILESc1ccc(-c2cc3c4c(ncnc4c2)N(c2cc(-c4ccccc4)nc(-c4ccccc4)n2)c2ccccc2-3)cc1
InChIInChI=1S/C36H23N5/c1-4-12-24(13-5-1)27-20-29-28-18-10-11-19-32(28)41(36-34(29)31(21-27)37-23-38-36)33-22-30(25-14-6-2-7-15-25)39-35(40-33)26-16-8-3-9-17-26/h1-23H
InChIKeyKSSVQRNUWJBQMD-UHFFFAOYSA-N
XLogP8.87
TPSA54.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.62
LogP ≤ 58.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 8-(2,6-diphenylpyrimidin-4-yl)-15-phenyl-8,10,12-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene with MolForge

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Related Compounds

14-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaene
CID 142397265
5-(2,6-diphenylpyrimidin-4-yl)-10-[2-(4,6-diphenylpyrimidin-2-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenazine
CID 154597840
5-[2-(4,6-diphenyl-2-pyridinyl)-4-(2,6-diphenylpyrimidin-4-yl)-5-phenylphenyl]-10-(2,6-diphenylpyrimidin-4-yl)phenazine
CID 154597691
5-(2,6-diphenylpyrimidin-4-yl)-10-[2-(2,6-diphenylpyrimidin-4-yl)-4-(4,6-diphenylpyrimidin-2-yl)-5-phenylphenyl]phenazine
CID 154597775
10-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-14-phenyl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene
CID 118216161
8-(2,6-diphenylpyrimidin-4-yl)spiro[8-azahexacyclo[10.10.2.02,7.09,23.014,19.020,24]tetracosa-1(23),2,4,6,9,11,14,16,18,20(24),21-undecaene-13,9'-fluorene]
CID 134354341
8-(3,5-diphenylphenyl)-15-phenyl-8,14-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
CID 126682868
5-(2,6-diphenylpyrimidin-4-yl)-10-[2-(2,6-diphenylpyrimidin-4-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenylphenyl]phenazine
CID 154597667
5-(2,6-diphenylpyrimidin-4-yl)-10-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenazine;5-[2-(2,6-diphenylpyrimidin-4-yl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-10-(4,6-diphenyl-1,3,5-triazin-2-yl)phenazine;5-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4,6-diphenylpyrimidin-2-yl)phenyl]-10-(4,6-diphenyl-1,3,5-triazin-2-yl)phenazine
CID 159718509
4-(4-fluoranthen-2-ylphenyl)-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 130295244
5-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-3-phenylphenyl]-10-(2,6-diphenylpyrimidin-4-yl)phenazine
CID 154597832
23-(2,6-diphenylpyrimidin-4-yl)-14-phenyl-14,23-diazahexacyclo[13.11.0.02,7.08,13.016,24.017,22]hexacosa-1(15),2,4,6,8,10,12,16(24),17,19,21,25-dodecaene
CID 118363329

Frequently Asked Questions

What is the IUPAC name of 8-(2,6-diphenylpyrimidin-4-yl)-15-phenyl-8,10,12-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene?
The IUPAC name of 8-(2,6-diphenylpyrimidin-4-yl)-15-phenyl-8,10,12-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene (CID 126682761) is 8-(2,6-diphenylpyrimidin-4-yl)-15-phenyl-8,10,12-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene.
What is the SMILES notation for 8-(2,6-diphenylpyrimidin-4-yl)-15-phenyl-8,10,12-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene?
The canonical SMILES for 8-(2,6-diphenylpyrimidin-4-yl)-15-phenyl-8,10,12-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene is c1ccc(-c2cc3c4c(ncnc4c2)N(c2cc(-c4ccccc4)nc(-c4ccccc4)n2)c2ccccc2-3)cc1.
What is the InChIKey of 8-(2,6-diphenylpyrimidin-4-yl)-15-phenyl-8,10,12-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene?
The InChIKey is KSSVQRNUWJBQMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H23N5/c1-4-12-24(13-5-1)27-20-29-28-18-10-11-19-32(28)41(36-34(29)31(21-27)37-23-38-36)33-22-30(25-14-6-2-7-15-25)39-35(40-33)26-16-8-3-9-17-26/h1-23H.
What are the key properties of 8-(2,6-diphenylpyrimidin-4-yl)-15-phenyl-8,10,12-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene?
8-(2,6-diphenylpyrimidin-4-yl)-15-phenyl-8,10,12-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene has a molecular weight of 525.62 g/mol, XLogP of 8.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,6-diphenylpyrimidin-4-yl)-15-phenyl-8,10,12-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene is sourced from PubChem (CID 126682761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).