2-(14,26-dioxaheptacyclo[21.2.1.05,25.06,18.07,15.08,13.019,24]hexacosa-1,3,5,7(15),8,10,12,16,18,20,22,24-dodecaen-2-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine

C45H25N3O2 — CID 166096250

IUPAC2-(14,26-dioxaheptacyclo[21.2.1.05,25.06,18.07,15.08,13.019,24]hexacosa-1,3,5,7(15),8,10,12,16,18,20,22,24-dodecaen-2-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
SMILESc1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc5c6c4oc4cccc(c7ccc8oc9ccccc9c8c75)c46)n3)cc2)cc1
InChIInChI=1S/C45H25N3O2/c1-3-10-26(11-4-1)27-18-20-29(21-19-27)44-46-43(28-12-5-2-6-13-28)47-45(48-44)34-23-22-33-38-31(30-15-9-17-36-39(30)41(33)42(34)50-36)24-25-37-40(38)32-14-7-8-16-35(32)49-37/h1-25H
InChIKeyZDWYAOCRNJMIRD-UHFFFAOYSA-N
MW639.71 g/mol
LogP12.08
Rot. Bonds4

About 2-(14,26-dioxaheptacyclo[21.2.1.05,25.06,18.07,15.08,13.019,24]hexacosa-1,3,5,7(15),8,10,12,16,18,20,22,24-dodecaen-2-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine

2-(14,26-dioxaheptacyclo[21.2.1.05,25.06,18.07,15.08,13.019,24]hexacosa-1,3,5,7(15),8,10,12,16,18,20,22,24-dodecaen-2-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine (PubChem CID 166096250) has the molecular formula C45H25N3O2 and a molecular weight of 639.71 g/mol. Its IUPAC name is 2-(14,26-dioxaheptacyclo[21.2.1.05,25.06,18.07,15.08,13.019,24]hexacosa-1,3,5,7(15),8,10,12,16,18,20,22,24-dodecaen-2-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-(14,26-dioxaheptacyclo[21.2.1.05,25.06,18.07,15.08,13.019,24]hexacosa-1,3,5,7(15),8,10,12,16,18,20,22,24-dodecaen-2-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
PubChem CID166096250
Molecular FormulaC45H25N3O2
Molecular Weight639.71 g/mol
Exact Mass639.19
IUPAC Name2-(14,26-dioxaheptacyclo[21.2.1.05,25.06,18.07,15.08,13.019,24]hexacosa-1,3,5,7(15),8,10,12,16,18,20,22,24-dodecaen-2-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
SMILESc1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc5c6c4oc4cccc(c7ccc8oc9ccccc9c8c75)c46)n3)cc2)cc1
InChIInChI=1S/C45H25N3O2/c1-3-10-26(11-4-1)27-18-20-29(21-19-27)44-46-43(28-12-5-2-6-13-28)47-45(48-44)34-23-22-33-38-31(30-15-9-17-36-39(30)41(33)42(34)50-36)24-25-37-40(38)32-14-7-8-16-35(32)49-37/h1-25H
InChIKeyZDWYAOCRNJMIRD-UHFFFAOYSA-N
XLogP12.08
TPSA64.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.71
LogP ≤ 512.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(14,26-dioxaheptacyclo[21.2.1.05,25.06,18.07,15.08,13.019,24]hexacosa-1,3,5,7(15),8,10,12,16,18,20,22,24-dodecaen-2-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine with MolForge

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Related Compounds

2,4-diphenyl-6-[4-(4-phenylphenyl)dibenzofuran-1-yl]-1,3,5-triazine
CID 142491264
2-dibenzofuran-2-yl-4-phenyl-6-[4-(4-phenylphenyl)dibenzofuran-1-yl]-1,3,5-triazine
CID 166742723
2,4-di(dibenzofuran-1-yl)-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 138730102
2-(1-dibenzofuran-3-yldibenzofuran-4-yl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine
CID 155079176
2-dibenzofuran-1-yl-4-phenyl-6-[9-(4-phenylphenyl)dibenzofuran-1-yl]-1,3,5-triazine
CID 166741540
2-[4-(1-dibenzofuran-2-yldibenzofuran-4-yl)phenyl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 155077854
2-dibenzofuran-4-yl-4-[4-(9-dibenzofuran-1-yldibenzofuran-3-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 166845989
2-dibenzofuran-3-yl-4-[4-(4-dibenzofuran-3-yldibenzofuran-1-yl)phenyl]-6-(3-phenylphenyl)-1,3,5-triazine
CID 155077748
2-phenyl-4-[7-(4-phenyldibenzofuran-1-yl)dibenzofuran-3-yl]-6-(3-phenylphenyl)-1,3,5-triazine
CID 170206981
2-dibenzofuran-4-yl-4-phenyl-6-[7-(4-phenylphenyl)dibenzofuran-1-yl]-1,3,5-triazine
CID 166741541
2-dibenzofuran-4-yl-4-phenyl-6-[9-(4-phenylphenyl)dibenzofuran-1-yl]-1,3,5-triazine
CID 166741551
2,4-diphenyl-6-[3-(4-phenyldibenzofuran-1-yl)phenyl]-1,3,5-triazine
CID 130289437

Frequently Asked Questions

What is the IUPAC name of 2-(14,26-dioxaheptacyclo[21.2.1.05,25.06,18.07,15.08,13.019,24]hexacosa-1,3,5,7(15),8,10,12,16,18,20,22,24-dodecaen-2-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine?
The IUPAC name of 2-(14,26-dioxaheptacyclo[21.2.1.05,25.06,18.07,15.08,13.019,24]hexacosa-1,3,5,7(15),8,10,12,16,18,20,22,24-dodecaen-2-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine (CID 166096250) is 2-(14,26-dioxaheptacyclo[21.2.1.05,25.06,18.07,15.08,13.019,24]hexacosa-1,3,5,7(15),8,10,12,16,18,20,22,24-dodecaen-2-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine.
What is the SMILES notation for 2-(14,26-dioxaheptacyclo[21.2.1.05,25.06,18.07,15.08,13.019,24]hexacosa-1,3,5,7(15),8,10,12,16,18,20,22,24-dodecaen-2-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine?
The canonical SMILES for 2-(14,26-dioxaheptacyclo[21.2.1.05,25.06,18.07,15.08,13.019,24]hexacosa-1,3,5,7(15),8,10,12,16,18,20,22,24-dodecaen-2-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine is c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc5c6c4oc4cccc(c7ccc8oc9ccccc9c8c75)c46)n3)cc2)cc1.
What is the InChIKey of 2-(14,26-dioxaheptacyclo[21.2.1.05,25.06,18.07,15.08,13.019,24]hexacosa-1,3,5,7(15),8,10,12,16,18,20,22,24-dodecaen-2-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine?
The InChIKey is ZDWYAOCRNJMIRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H25N3O2/c1-3-10-26(11-4-1)27-18-20-29(21-19-27)44-46-43(28-12-5-2-6-13-28)47-45(48-44)34-23-22-33-38-31(30-15-9-17-36-39(30)41(33)42(34)50-36)24-25-37-40(38)32-14-7-8-16-35(32)49-37/h1-25H.
What are the key properties of 2-(14,26-dioxaheptacyclo[21.2.1.05,25.06,18.07,15.08,13.019,24]hexacosa-1,3,5,7(15),8,10,12,16,18,20,22,24-dodecaen-2-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine?
2-(14,26-dioxaheptacyclo[21.2.1.05,25.06,18.07,15.08,13.019,24]hexacosa-1,3,5,7(15),8,10,12,16,18,20,22,24-dodecaen-2-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine has a molecular weight of 639.71 g/mol, XLogP of 12.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(14,26-dioxaheptacyclo[21.2.1.05,25.06,18.07,15.08,13.019,24]hexacosa-1,3,5,7(15),8,10,12,16,18,20,22,24-dodecaen-2-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 166096250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).