5-[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-14-carbonitrile

C57H33N3O — CID 118400560

IUPAC5-[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-14-carbonitrile
SMILESN#Cc1ccc2c3c(cccc13)Oc1cc(-c3ccc(-c4cc5c6ccccc6c(-c6nc(-c7ccccc7)cc(-c7ccccc7)n6)cc5c5ccccc45)cc3)ccc1-2
InChIInChI=1S/C57H33N3O/c58-34-40-27-29-47-46-28-26-39(30-55(46)61-54-21-11-20-41(40)56(47)54)35-22-24-36(25-23-35)48-31-49-44-18-9-10-19-45(44)51(32-50(49)43-17-8-7-16-42(43)48)57-59-52(37-12-3-1-4-13-37)33-53(60-57)38-14-5-2-6-15-38/h1-33H
InChIKeyLSVUKICGQHUGKD-UHFFFAOYSA-N
MW775.91 g/mol
LogP15.07
Rot. Bonds5

About 5-[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-14-carbonitrile

5-[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-14-carbonitrile (PubChem CID 118400560) has the molecular formula C57H33N3O and a molecular weight of 775.91 g/mol. Its IUPAC name is 5-[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-14-carbonitrile.

Molecular Properties

Compound Name5-[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-14-carbonitrile
PubChem CID118400560
Molecular FormulaC57H33N3O
Molecular Weight775.91 g/mol
Exact Mass775.26
IUPAC Name5-[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-14-carbonitrile
SMILESN#Cc1ccc2c3c(cccc13)Oc1cc(-c3ccc(-c4cc5c6ccccc6c(-c6nc(-c7ccccc7)cc(-c7ccccc7)n6)cc5c5ccccc45)cc3)ccc1-2
InChIInChI=1S/C57H33N3O/c58-34-40-27-29-47-46-28-26-39(30-55(46)61-54-21-11-20-41(40)56(47)54)35-22-24-36(25-23-35)48-31-49-44-18-9-10-19-45(44)51(32-50(49)43-17-8-7-16-42(43)48)57-59-52(37-12-3-1-4-13-37)33-53(60-57)38-14-5-2-6-15-38/h1-33H
InChIKeyLSVUKICGQHUGKD-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 5-[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-14-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[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-14-carbonitrile?
The IUPAC name of 5-[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-14-carbonitrile (CID 118400560) is 5-[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-14-carbonitrile.
What is the SMILES notation for 5-[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-14-carbonitrile?
The canonical SMILES for 5-[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-14-carbonitrile is N#Cc1ccc2c3c(cccc13)Oc1cc(-c3ccc(-c4cc5c6ccccc6c(-c6nc(-c7ccccc7)cc(-c7ccccc7)n6)cc5c5ccccc45)cc3)ccc1-2.
What is the InChIKey of 5-[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-14-carbonitrile?
The InChIKey is LSVUKICGQHUGKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H33N3O/c58-34-40-27-29-47-46-28-26-39(30-55(46)61-54-21-11-20-41(40)56(47)54)35-22-24-36(25-23-35)48-31-49-44-18-9-10-19-45(44)51(32-50(49)43-17-8-7-16-42(43)48)57-59-52(37-12-3-1-4-13-37)33-53(60-57)38-14-5-2-6-15-38/h1-33H.
What are the key properties of 5-[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-14-carbonitrile?
5-[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-14-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 5-[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-14-carbonitrile is sourced from PubChem (CID 118400560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).