13-[4-(4,6-dipyridin-3-ylpyrimidin-2-yl)phenyl]-15-(3-phenylphenyl)-17-oxa-12,14-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene

C46H28N6O — CID 130210612

IUPAC13-[4-(4,6-dipyridin-3-ylpyrimidin-2-yl)phenyl]-15-(3-phenylphenyl)-17-oxa-12,14-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene
SMILESc1ccc(-c2cccc(-c3nc(-c4ccc(-c5nc(-c6cccnc6)cc(-c6cccnc6)n5)cc4)nc4c3oc3cc5ccccc5cc34)c2)cc1
InChIInChI=1S/C46H28N6O/c1-2-9-29(10-3-1)32-13-6-14-35(23-32)42-44-43(38-24-33-11-4-5-12-34(33)25-41(38)53-44)52-46(51-42)31-19-17-30(18-20-31)45-49-39(36-15-7-21-47-27-36)26-40(50-45)37-16-8-22-48-28-37/h1-28H
InChIKeyOGMUEUUIOYMZRP-UHFFFAOYSA-N
MW680.77 g/mol
LogP11.11
Rot. Bonds6

About 13-[4-(4,6-dipyridin-3-ylpyrimidin-2-yl)phenyl]-15-(3-phenylphenyl)-17-oxa-12,14-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene

13-[4-(4,6-dipyridin-3-ylpyrimidin-2-yl)phenyl]-15-(3-phenylphenyl)-17-oxa-12,14-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene (PubChem CID 130210612) has the molecular formula C46H28N6O and a molecular weight of 680.77 g/mol. Its IUPAC name is 13-[4-(4,6-dipyridin-3-ylpyrimidin-2-yl)phenyl]-15-(3-phenylphenyl)-17-oxa-12,14-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene.

Molecular Properties

Compound Name13-[4-(4,6-dipyridin-3-ylpyrimidin-2-yl)phenyl]-15-(3-phenylphenyl)-17-oxa-12,14-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene
PubChem CID130210612
Molecular FormulaC46H28N6O
Molecular Weight680.77 g/mol
Exact Mass680.23
IUPAC Name13-[4-(4,6-dipyridin-3-ylpyrimidin-2-yl)phenyl]-15-(3-phenylphenyl)-17-oxa-12,14-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene
SMILESc1ccc(-c2cccc(-c3nc(-c4ccc(-c5nc(-c6cccnc6)cc(-c6cccnc6)n5)cc4)nc4c3oc3cc5ccccc5cc34)c2)cc1
InChIInChI=1S/C46H28N6O/c1-2-9-29(10-3-1)32-13-6-14-35(23-32)42-44-43(38-24-33-11-4-5-12-34(33)25-41(38)53-44)52-46(51-42)31-19-17-30(18-20-31)45-49-39(36-15-7-21-47-27-36)26-40(50-45)37-16-8-22-48-28-37/h1-28H
InChIKeyOGMUEUUIOYMZRP-UHFFFAOYSA-N
XLogP11.11
TPSA90.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.77
LogP ≤ 511.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 13-[4-(4,6-dipyridin-3-ylpyrimidin-2-yl)phenyl]-15-(3-phenylphenyl)-17-oxa-12,14-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene with MolForge

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Related Compounds

2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine;4-(3-phenylphenyl)-2-[4-[4-(3-phenylphenyl)-6-pyridin-3-yl-1,3,5-triazin-2-yl]phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 162140506
13-naphthalen-1-yl-15-(3-phenylphenyl)-17-oxa-12,14-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene
CID 129128814
2-(4-phenylphenyl)-4-[3-[3-[3-[3-[2-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]phenyl]phenyl]phenyl]phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 122489746
4-(3-phenylphenyl)-2-[4-[4-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 122489637
2-phenyl-4-[3-[3-[4-(4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)phenyl]phenyl]phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 122489509
4-(3-phenylphenyl)-2-(4-phenylphenyl)-8-(3-triphenylen-2-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 170397397
2-(4-naphthalen-2-ylphenyl)-4-(3-phenylphenyl)-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 121477656
2,4-diphenyl-6-[3-[4-(2-phenyl-6-pyridin-3-ylpyrimidin-4-yl)phenyl]phenyl]-1,3,5-triazine;2-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4-phenyl-6-pyridin-3-yl-1,3,5-triazine
CID 163812765
2-[3-[3,5-bis(3-phenylphenyl)phenyl]phenyl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine;2-[3-[3,5-bis(3-phenylphenyl)phenyl]phenyl]-4-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine;2-[3-[4-[3-(3,5-diphenylphenyl)phenyl]phenyl]phenyl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine;2-[3-[4-[3-(3,5-diphenylphenyl)phenyl]phenyl]phenyl]-4-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine;2-[4-[3-[3-(3,5-diphenylphenyl)phenyl]phenyl]phenyl]-4-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 158921700
4-[3,5-bis(naphtho[1,2-b][1]benzofuran-8-yl)phenyl]-6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidine
CID 130261875
4-[3-dibenzofuran-2-yl-5-(3-phenylphenyl)phenyl]-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 171583697
4-phenyl-2-(4-phenylphenyl)-8-(3-triphenylen-2-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 170397399

Frequently Asked Questions

What is the IUPAC name of 13-[4-(4,6-dipyridin-3-ylpyrimidin-2-yl)phenyl]-15-(3-phenylphenyl)-17-oxa-12,14-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene?
The IUPAC name of 13-[4-(4,6-dipyridin-3-ylpyrimidin-2-yl)phenyl]-15-(3-phenylphenyl)-17-oxa-12,14-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene (CID 130210612) is 13-[4-(4,6-dipyridin-3-ylpyrimidin-2-yl)phenyl]-15-(3-phenylphenyl)-17-oxa-12,14-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene.
What is the SMILES notation for 13-[4-(4,6-dipyridin-3-ylpyrimidin-2-yl)phenyl]-15-(3-phenylphenyl)-17-oxa-12,14-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene?
The canonical SMILES for 13-[4-(4,6-dipyridin-3-ylpyrimidin-2-yl)phenyl]-15-(3-phenylphenyl)-17-oxa-12,14-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene is c1ccc(-c2cccc(-c3nc(-c4ccc(-c5nc(-c6cccnc6)cc(-c6cccnc6)n5)cc4)nc4c3oc3cc5ccccc5cc34)c2)cc1.
What is the InChIKey of 13-[4-(4,6-dipyridin-3-ylpyrimidin-2-yl)phenyl]-15-(3-phenylphenyl)-17-oxa-12,14-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene?
The InChIKey is OGMUEUUIOYMZRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N6O/c1-2-9-29(10-3-1)32-13-6-14-35(23-32)42-44-43(38-24-33-11-4-5-12-34(33)25-41(38)53-44)52-46(51-42)31-19-17-30(18-20-31)45-49-39(36-15-7-21-47-27-36)26-40(50-45)37-16-8-22-48-28-37/h1-28H.
What are the key properties of 13-[4-(4,6-dipyridin-3-ylpyrimidin-2-yl)phenyl]-15-(3-phenylphenyl)-17-oxa-12,14-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene?
13-[4-(4,6-dipyridin-3-ylpyrimidin-2-yl)phenyl]-15-(3-phenylphenyl)-17-oxa-12,14-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene has a molecular weight of 680.77 g/mol, XLogP of 11.11, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[4-(4,6-dipyridin-3-ylpyrimidin-2-yl)phenyl]-15-(3-phenylphenyl)-17-oxa-12,14-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene is sourced from PubChem (CID 130210612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).