5-[4-[12-(6-pyridin-4-yl-2-pyridinyl)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

C51H29N3O — CID 118400554

IUPAC5-[4-[12-(6-pyridin-4-yl-2-pyridinyl)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(-c6cccc(-c7ccncc7)n6)cc5c5ccccc45)cc3)ccc1-2
InChIInChI=1S/C51H29N3O/c52-30-35-20-22-42-41-21-19-34(27-50(41)55-49-14-5-11-36(35)51(42)49)31-15-17-32(18-16-31)43-28-44-39-9-3-4-10-40(39)46(29-45(44)38-8-2-1-7-37(38)43)48-13-6-12-47(54-48)33-23-25-53-26-24-33/h1-29H
InChIKeyPJLJBTYTLFHIRH-UHFFFAOYSA-N
MW699.81 g/mol
LogP13.40
Rot. Bonds4

About 5-[4-[12-(6-pyridin-4-yl-2-pyridinyl)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-(6-pyridin-4-yl-2-pyridinyl)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 118400554) has the molecular formula C51H29N3O and a molecular weight of 699.81 g/mol. Its IUPAC name is 5-[4-[12-(6-pyridin-4-yl-2-pyridinyl)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-(6-pyridin-4-yl-2-pyridinyl)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 CID118400554
Molecular FormulaC51H29N3O
Molecular Weight699.81 g/mol
Exact Mass699.23
IUPAC Name5-[4-[12-(6-pyridin-4-yl-2-pyridinyl)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(-c6cccc(-c7ccncc7)n6)cc5c5ccccc45)cc3)ccc1-2
InChIInChI=1S/C51H29N3O/c52-30-35-20-22-42-41-21-19-34(27-50(41)55-49-14-5-11-36(35)51(42)49)31-15-17-32(18-16-31)43-28-44-39-9-3-4-10-40(39)46(29-45(44)38-8-2-1-7-37(38)43)48-13-6-12-47(54-48)33-23-25-53-26-24-33/h1-29H
InChIKeyPJLJBTYTLFHIRH-UHFFFAOYSA-N
XLogP13.40
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.81
LogP ≤ 513.40
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-(6-pyridin-4-yl-2-pyridinyl)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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[4-[12-(6-pyridin-4-yl-2-pyridinyl)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-(6-pyridin-4-yl-2-pyridinyl)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 118400554) is 5-[4-[12-(6-pyridin-4-yl-2-pyridinyl)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-(6-pyridin-4-yl-2-pyridinyl)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-(6-pyridin-4-yl-2-pyridinyl)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(-c6cccc(-c7ccncc7)n6)cc5c5ccccc45)cc3)ccc1-2.
What is the InChIKey of 5-[4-[12-(6-pyridin-4-yl-2-pyridinyl)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 PJLJBTYTLFHIRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H29N3O/c52-30-35-20-22-42-41-21-19-34(27-50(41)55-49-14-5-11-36(35)51(42)49)31-15-17-32(18-16-31)43-28-44-39-9-3-4-10-40(39)46(29-45(44)38-8-2-1-7-37(38)43)48-13-6-12-47(54-48)33-23-25-53-26-24-33/h1-29H.
What are the key properties of 5-[4-[12-(6-pyridin-4-yl-2-pyridinyl)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-(6-pyridin-4-yl-2-pyridinyl)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 699.81 g/mol, XLogP of 13.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[12-(6-pyridin-4-yl-2-pyridinyl)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 118400554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).