5-(3-chrysen-6-ylphenyl)-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-diphenyl-1,3,5-triazin-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-[3-(12-phenylchrysen-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

C144H82N6O3 — CID 159864102

About 5-(3-chrysen-6-ylphenyl)-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-diphenyl-1,3,5-triazin-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-[3-(12-phenylchrysen-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-(3-chrysen-6-ylphenyl)-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-diphenyl-1,3,5-triazin-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-[3-(12-phenylchrysen-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 159864102) has the molecular formula C144H82N6O3 and a molecular weight of 1944.28 g/mol. Its IUPAC name is 5-(3-chrysen-6-ylphenyl)-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-diphenyl-1,3,5-triazin-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-[3-(12-phenylchrysen-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 Name: 5-(3-chrysen-6-ylphenyl)-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-diphenyl-1,3,5-triazin-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-[3-(12-phenylchrysen-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: 159864102
• Molecular Formula: C144H82N6O3
• Molecular Weight: 1944.28 g/mol
• Exact Mass: 1942.64
• IUPAC Name: 5-(3-chrysen-6-ylphenyl)-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-diphenyl-1,3,5-triazin-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-[3-(12-phenylchrysen-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
• SMILES: N#Cc1ccc2c3c(cccc13)Oc1cc(-c3ccc(-c4cc5c6ccccc6c(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)cc5c5ccccc45)cc3)ccc1-2.N#Cc1ccc2c3c(cccc13)Oc1cc(-c3cccc(-c4cc5c6ccccc6c(-c6ccccc6)cc5c5ccccc45)c3)ccc1-2.N#Cc1ccc2c3c(cccc13)Oc1cc(-c3cccc(-c4cc5c6ccccc6ccc5c5ccccc45)c3)ccc1-2
• InChI: InChI=1S/C56H32N4O.C47H27NO.C41H23NO/c57-33-39-27-29-46-45-28-26-38(30-52(45)61-51-21-11-20-40(39)53(46)51)34-22-24-35(25-23-34)47-31-48-43-18-9-10-19-44(43)50(32-49(48)42-17-8-7-16-41(42)47)56-59-54(36-12-3-1-4-13-36)58-55(60-56)37-14-5-2-6-15-37;48-28-33-21-23-40-39-22-20-31(25-46(39)49-45-19-9-18-34(33)47(40)45)30-12-8-13-32(24-30)42-27-44-37-16-6-4-14-35(37)41(29-10-2-1-3-11-29)26-43(44)38-17-7-5-15-36(38)42;42-24-29-17-20-36-35-19-16-27(22-40(35)43-39-14-6-13-31(29)41(36)39)26-8-5-9-28(21-26)37-23-38-30-10-2-1-7-25(30)15-18-34(38)32-11-3-4-12-33(32)37/h1-32H;1-27H;1-23H
• InChIKey: NRNBSMDSPRHMKE-UHFFFAOYSA-N
• XLogP: 38.69
• TPSA: 137.73 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1944.28
LogP ≤ 5	38.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(3-chrysen-6-ylphenyl)-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-diphenyl-1,3,5-triazin-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-[3-(12-phenylchrysen-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-(3-chrysen-6-ylphenyl)-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-diphenyl-1,3,5-triazin-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-[3-(12-phenylchrysen-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 159864102) is 5-(3-chrysen-6-ylphenyl)-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-diphenyl-1,3,5-triazin-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-[3-(12-phenylchrysen-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-(3-chrysen-6-ylphenyl)-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-diphenyl-1,3,5-triazin-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-[3-(12-phenylchrysen-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-(3-chrysen-6-ylphenyl)-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-diphenyl-1,3,5-triazin-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-[3-(12-phenylchrysen-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)nc(-c7ccccc7)n6)cc5c5ccccc45)cc3)ccc1-2.N#Cc1ccc2c3c(cccc13)Oc1cc(-c3cccc(-c4cc5c6ccccc6c(-c6ccccc6)cc5c5ccccc45)c3)ccc1-2.N#Cc1ccc2c3c(cccc13)Oc1cc(-c3cccc(-c4cc5c6ccccc6ccc5c5ccccc45)c3)ccc1-2.

What is the InChIKey of 5-(3-chrysen-6-ylphenyl)-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-diphenyl-1,3,5-triazin-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-[3-(12-phenylchrysen-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 NRNBSMDSPRHMKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H32N4O.C47H27NO.C41H23NO/c57-33-39-27-29-46-45-28-26-38(30-52(45)61-51-21-11-20-40(39)53(46)51)34-22-24-35(25-23-34)47-31-48-43-18-9-10-19-44(43)50(32-49(48)42-17-8-7-16-41(42)47)56-59-54(36-12-3-1-4-13-36)58-55(60-56)37-14-5-2-6-15-37;48-28-33-21-23-40-39-22-20-31(25-46(39)49-45-19-9-18-34(33)47(40)45)30-12-8-13-32(24-30)42-27-44-37-16-6-4-14-35(37)41(29-10-2-1-3-11-29)26-43(44)38-17-7-5-15-36(38)42;42-24-29-17-20-36-35-19-16-27(22-40(35)43-39-14-6-13-31(29)41(36)39)26-8-5-9-28(21-26)37-23-38-30-10-2-1-7-25(30)15-18-34(38)32-11-3-4-12-33(32)37/h1-32H;1-27H;1-23H.

What are the key properties of 5-(3-chrysen-6-ylphenyl)-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-diphenyl-1,3,5-triazin-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-[3-(12-phenylchrysen-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-(3-chrysen-6-ylphenyl)-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-diphenyl-1,3,5-triazin-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-[3-(12-phenylchrysen-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 1944.28 g/mol, XLogP of 38.69, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-chrysen-6-ylphenyl)-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-diphenyl-1,3,5-triazin-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-[3-(12-phenylchrysen-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 159864102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).