5-[6-[6-(4,6-diphenylpyrimidin-2-yl)pyren-1-yl]naphthalen-2-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-14-carbonitrile

C59H33N3O — CID 118400470

IUPAC5-[6-[6-(4,6-diphenylpyrimidin-2-yl)pyren-1-yl]naphthalen-2-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-14-carbonitrile
SMILESN#Cc1ccc2c3c(cccc13)Oc1cc(-c3ccc4cc(-c5ccc6ccc7c(-c8nc(-c9ccccc9)cc(-c9ccccc9)n8)ccc8ccc5c6c87)ccc4c3)ccc1-2
InChIInChI=1S/C59H33N3O/c60-34-44-23-28-49-47-25-22-42(32-55(47)63-54-13-7-12-46(44)58(49)54)40-14-15-41-31-43(17-16-39(41)30-40)45-24-18-37-20-27-50-51(29-21-38-19-26-48(45)56(37)57(38)50)59-61-52(35-8-3-1-4-9-35)33-53(62-59)36-10-5-2-6-11-36/h1-33H
InChIKeyKRWMODHBVBOFOW-UHFFFAOYSA-N
MW799.93 g/mol
LogP15.66
Rot. Bonds5

About 5-[6-[6-(4,6-diphenylpyrimidin-2-yl)pyren-1-yl]naphthalen-2-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-14-carbonitrile

5-[6-[6-(4,6-diphenylpyrimidin-2-yl)pyren-1-yl]naphthalen-2-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-14-carbonitrile (PubChem CID 118400470) has the molecular formula C59H33N3O and a molecular weight of 799.93 g/mol. Its IUPAC name is 5-[6-[6-(4,6-diphenylpyrimidin-2-yl)pyren-1-yl]naphthalen-2-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-14-carbonitrile.

Molecular Properties

Compound Name5-[6-[6-(4,6-diphenylpyrimidin-2-yl)pyren-1-yl]naphthalen-2-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-14-carbonitrile
PubChem CID118400470
Molecular FormulaC59H33N3O
Molecular Weight799.93 g/mol
Exact Mass799.26
IUPAC Name5-[6-[6-(4,6-diphenylpyrimidin-2-yl)pyren-1-yl]naphthalen-2-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-14-carbonitrile
SMILESN#Cc1ccc2c3c(cccc13)Oc1cc(-c3ccc4cc(-c5ccc6ccc7c(-c8nc(-c9ccccc9)cc(-c9ccccc9)n8)ccc8ccc5c6c87)ccc4c3)ccc1-2
InChIInChI=1S/C59H33N3O/c60-34-44-23-28-49-47-25-22-42(32-55(47)63-54-13-7-12-46(44)58(49)54)40-14-15-41-31-43(17-16-39(41)30-40)45-24-18-37-20-27-50-51(29-21-38-19-26-48(45)56(37)57(38)50)59-61-52(35-8-3-1-4-9-35)33-53(62-59)36-10-5-2-6-11-36/h1-33H
InChIKeyKRWMODHBVBOFOW-UHFFFAOYSA-N
XLogP15.66
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.93
LogP ≤ 515.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[6-[6-(4,6-diphenylpyrimidin-2-yl)pyren-1-yl]naphthalen-2-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-14-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[6-(4,6-diphenylpyrimidin-2-yl)pyren-1-yl]naphthalen-2-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-14-carbonitrile?
The IUPAC name of 5-[6-[6-(4,6-diphenylpyrimidin-2-yl)pyren-1-yl]naphthalen-2-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-14-carbonitrile (CID 118400470) is 5-[6-[6-(4,6-diphenylpyrimidin-2-yl)pyren-1-yl]naphthalen-2-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-14-carbonitrile.
What is the SMILES notation for 5-[6-[6-(4,6-diphenylpyrimidin-2-yl)pyren-1-yl]naphthalen-2-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-14-carbonitrile?
The canonical SMILES for 5-[6-[6-(4,6-diphenylpyrimidin-2-yl)pyren-1-yl]naphthalen-2-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-14-carbonitrile is N#Cc1ccc2c3c(cccc13)Oc1cc(-c3ccc4cc(-c5ccc6ccc7c(-c8nc(-c9ccccc9)cc(-c9ccccc9)n8)ccc8ccc5c6c87)ccc4c3)ccc1-2.
What is the InChIKey of 5-[6-[6-(4,6-diphenylpyrimidin-2-yl)pyren-1-yl]naphthalen-2-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-14-carbonitrile?
The InChIKey is KRWMODHBVBOFOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H33N3O/c60-34-44-23-28-49-47-25-22-42(32-55(47)63-54-13-7-12-46(44)58(49)54)40-14-15-41-31-43(17-16-39(41)30-40)45-24-18-37-20-27-50-51(29-21-38-19-26-48(45)56(37)57(38)50)59-61-52(35-8-3-1-4-9-35)33-53(62-59)36-10-5-2-6-11-36/h1-33H.
What are the key properties of 5-[6-[6-(4,6-diphenylpyrimidin-2-yl)pyren-1-yl]naphthalen-2-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-14-carbonitrile?
5-[6-[6-(4,6-diphenylpyrimidin-2-yl)pyren-1-yl]naphthalen-2-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-14-carbonitrile has a molecular weight of 799.93 g/mol, XLogP of 15.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[6-(4,6-diphenylpyrimidin-2-yl)pyren-1-yl]naphthalen-2-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-14-carbonitrile is sourced from PubChem (CID 118400470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).