14-[4-[12-(4,6-diphenylpyrimidin-2-yl)chrysen-6-yl]phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-5-carbonitrile

C57H33N3O — CID 118400590

IUPAC14-[4-[12-(4,6-diphenylpyrimidin-2-yl)chrysen-6-yl]phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-5-carbonitrile
SMILESN#Cc1ccc2c(c1)Oc1cccc3c(-c4ccc(-c5cc6c7ccccc7c(-c7nc(-c8ccccc8)cc(-c8ccccc8)n7)cc6c6ccccc56)cc4)ccc-2c13
InChIInChI=1S/C57H33N3O/c58-34-35-22-27-45-47-29-28-40(46-20-11-21-54(56(46)47)61-55(45)30-35)36-23-25-37(26-24-36)48-31-49-43-18-9-10-19-44(43)51(32-50(49)42-17-8-7-16-41(42)48)57-59-52(38-12-3-1-4-13-38)33-53(60-57)39-14-5-2-6-15-39/h1-33H
InChIKeyUPIXZOUSEPOBEC-UHFFFAOYSA-N
MW775.91 g/mol
LogP15.07
Rot. Bonds5

About 14-[4-[12-(4,6-diphenylpyrimidin-2-yl)chrysen-6-yl]phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-5-carbonitrile

14-[4-[12-(4,6-diphenylpyrimidin-2-yl)chrysen-6-yl]phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-5-carbonitrile (PubChem CID 118400590) has the molecular formula C57H33N3O and a molecular weight of 775.91 g/mol. Its IUPAC name is 14-[4-[12-(4,6-diphenylpyrimidin-2-yl)chrysen-6-yl]phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-5-carbonitrile.

Molecular Properties

Compound Name14-[4-[12-(4,6-diphenylpyrimidin-2-yl)chrysen-6-yl]phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-5-carbonitrile
PubChem CID118400590
Molecular FormulaC57H33N3O
Molecular Weight775.91 g/mol
Exact Mass775.26
IUPAC Name14-[4-[12-(4,6-diphenylpyrimidin-2-yl)chrysen-6-yl]phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-5-carbonitrile
SMILESN#Cc1ccc2c(c1)Oc1cccc3c(-c4ccc(-c5cc6c7ccccc7c(-c7nc(-c8ccccc8)cc(-c8ccccc8)n7)cc6c6ccccc56)cc4)ccc-2c13
InChIInChI=1S/C57H33N3O/c58-34-35-22-27-45-47-29-28-40(46-20-11-21-54(56(46)47)61-55(45)30-35)36-23-25-37(26-24-36)48-31-49-43-18-9-10-19-44(43)51(32-50(49)42-17-8-7-16-41(42)48)57-59-52(38-12-3-1-4-13-38)33-53(60-57)39-14-5-2-6-15-39/h1-33H
InChIKeyUPIXZOUSEPOBEC-UHFFFAOYSA-N
XLogP15.07
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.91
LogP ≤ 515.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 14-[4-[12-(4,6-diphenylpyrimidin-2-yl)chrysen-6-yl]phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-[4-[12-(4,6-diphenylpyrimidin-2-yl)chrysen-6-yl]phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-5-carbonitrile?
The IUPAC name of 14-[4-[12-(4,6-diphenylpyrimidin-2-yl)chrysen-6-yl]phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-5-carbonitrile (CID 118400590) is 14-[4-[12-(4,6-diphenylpyrimidin-2-yl)chrysen-6-yl]phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-5-carbonitrile.
What is the SMILES notation for 14-[4-[12-(4,6-diphenylpyrimidin-2-yl)chrysen-6-yl]phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-5-carbonitrile?
The canonical SMILES for 14-[4-[12-(4,6-diphenylpyrimidin-2-yl)chrysen-6-yl]phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-5-carbonitrile is N#Cc1ccc2c(c1)Oc1cccc3c(-c4ccc(-c5cc6c7ccccc7c(-c7nc(-c8ccccc8)cc(-c8ccccc8)n7)cc6c6ccccc56)cc4)ccc-2c13.
What is the InChIKey of 14-[4-[12-(4,6-diphenylpyrimidin-2-yl)chrysen-6-yl]phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-5-carbonitrile?
The InChIKey is UPIXZOUSEPOBEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H33N3O/c58-34-35-22-27-45-47-29-28-40(46-20-11-21-54(56(46)47)61-55(45)30-35)36-23-25-37(26-24-36)48-31-49-43-18-9-10-19-44(43)51(32-50(49)42-17-8-7-16-41(42)48)57-59-52(38-12-3-1-4-13-38)33-53(60-57)39-14-5-2-6-15-39/h1-33H.
What are the key properties of 14-[4-[12-(4,6-diphenylpyrimidin-2-yl)chrysen-6-yl]phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-5-carbonitrile?
14-[4-[12-(4,6-diphenylpyrimidin-2-yl)chrysen-6-yl]phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-5-carbonitrile has a molecular weight of 775.91 g/mol, XLogP of 15.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[4-[12-(4,6-diphenylpyrimidin-2-yl)chrysen-6-yl]phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-5-carbonitrile is sourced from PubChem (CID 118400590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).