2-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-yl)-4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine

C44H26N4O — CID 147699300

IUPAC2-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-yl)-4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccc(-c4cccnc4)cc3)nc(-c3ccc4c(c3)c3ccccc3c3cc5c(cc43)oc3ccccc35)n2)cc1
InChIInChI=1S/C44H26N4O/c1-2-9-28(10-3-1)42-46-43(29-18-16-27(17-19-29)31-11-8-22-45-26-31)48-44(47-42)30-20-21-34-36(23-30)32-12-4-5-13-33(32)37-24-39-35-14-6-7-15-40(35)49-41(39)25-38(34)37/h1-26H
InChIKeyGSNNBJOLNKHYCD-UHFFFAOYSA-N
MW626.72 g/mol
LogP11.29
Rot. Bonds4

About 2-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-yl)-4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine

2-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-yl)-4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine (PubChem CID 147699300) has the molecular formula C44H26N4O and a molecular weight of 626.72 g/mol. Its IUPAC name is 2-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-yl)-4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-yl)-4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine
PubChem CID147699300
Molecular FormulaC44H26N4O
Molecular Weight626.72 g/mol
Exact Mass626.21
IUPAC Name2-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-yl)-4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccc(-c4cccnc4)cc3)nc(-c3ccc4c(c3)c3ccccc3c3cc5c(cc43)oc3ccccc35)n2)cc1
InChIInChI=1S/C44H26N4O/c1-2-9-28(10-3-1)42-46-43(29-18-16-27(17-19-29)31-11-8-22-45-26-31)48-44(47-42)30-20-21-34-36(23-30)32-12-4-5-13-33(32)37-24-39-35-14-6-7-15-40(35)49-41(39)25-38(34)37/h1-26H
InChIKeyGSNNBJOLNKHYCD-UHFFFAOYSA-N
XLogP11.29
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.72
LogP ≤ 511.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-yl)-4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine with MolForge

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Related Compounds

2-[3,5-di(anthracen-9-yl)phenyl]-4-dibenzofuran-3-yl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine
CID 153466295
2-dibenzofuran-3-yl-4-(10-dibenzofuran-2-yltriphenylen-2-yl)-6-phenyl-1,3,5-triazine
CID 166925795
2-phenyl-4-(4-phenylphenyl)-6-(8-triphenylen-2-yldibenzofuran-3-yl)-1,3,5-triazine
CID 146407713
2-(10-dibenzofuran-3-yltriphenylen-2-yl)-4,6-diphenyl-1,3,5-triazine
CID 166925810
2-(3-bromo-5-pyridin-3-ylphenyl)-4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazine
CID 150429828
4-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-yl)-2,6-diphenylpyrimidine
CID 153121371
2-(10-dibenzofuran-2-yltriphenylen-2-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 166925794
2-[7-(4-dibenzofuran-2-ylphenyl)dibenzofuran-3-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 166009557
2-dibenzofuran-3-yl-4-phenyl-6-[8-(4-phenylphenyl)dibenzofuran-2-yl]-1,3,5-triazine
CID 166953269
11-phenyl-8-[4-[4-phenyl-6-(3-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzofuro[3,2-b]carbazole
CID 164843565
4-[3-dibenzofuran-2-yl-5-(3-phenylphenyl)phenyl]-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 171583697
2,4-diphenyl-6-[4-(7-triphenylen-2-yldibenzofuran-3-yl)phenyl]-1,3,5-triazine
CID 148954728

Frequently Asked Questions

What is the IUPAC name of 2-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-yl)-4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine?
The IUPAC name of 2-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-yl)-4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine (CID 147699300) is 2-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-yl)-4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine.
What is the SMILES notation for 2-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-yl)-4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine?
The canonical SMILES for 2-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-yl)-4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine is c1ccc(-c2nc(-c3ccc(-c4cccnc4)cc3)nc(-c3ccc4c(c3)c3ccccc3c3cc5c(cc43)oc3ccccc35)n2)cc1.
What is the InChIKey of 2-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-yl)-4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine?
The InChIKey is GSNNBJOLNKHYCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N4O/c1-2-9-28(10-3-1)42-46-43(29-18-16-27(17-19-29)31-11-8-22-45-26-31)48-44(47-42)30-20-21-34-36(23-30)32-12-4-5-13-33(32)37-24-39-35-14-6-7-15-40(35)49-41(39)25-38(34)37/h1-26H.
What are the key properties of 2-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-yl)-4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine?
2-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-yl)-4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine has a molecular weight of 626.72 g/mol, XLogP of 11.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-yl)-4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine is sourced from PubChem (CID 147699300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).