2-[3-[3-[3-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)phenyl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine

C53H33N3O — CID 134299585

IUPAC2-[3-[3-[3-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)phenyl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4cccc(-c5cccc(-c6ccc7oc8c9ccccc9c9ccccc9c8c7c6)c5)c4)c3)n2)cc1
InChIInChI=1S/C53H33N3O/c1-3-14-34(15-4-1)51-54-52(35-16-5-2-6-17-35)56-53(55-51)42-23-13-22-40(32-42)38-20-11-18-36(30-38)37-19-12-21-39(31-37)41-28-29-48-47(33-41)49-45-26-9-7-24-43(45)44-25-8-10-27-46(44)50(49)57-48/h1-33H
InChIKeyRVMHUHSGZFTVJK-UHFFFAOYSA-N
MW727.87 g/mol
LogP14.08
Rot. Bonds6

About 2-[3-[3-[3-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)phenyl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine

2-[3-[3-[3-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)phenyl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 134299585) has the molecular formula C53H33N3O and a molecular weight of 727.87 g/mol. Its IUPAC name is 2-[3-[3-[3-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)phenyl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[3-[3-[3-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)phenyl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
PubChem CID134299585
Molecular FormulaC53H33N3O
Molecular Weight727.87 g/mol
Exact Mass727.26
IUPAC Name2-[3-[3-[3-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)phenyl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4cccc(-c5cccc(-c6ccc7oc8c9ccccc9c9ccccc9c8c7c6)c5)c4)c3)n2)cc1
InChIInChI=1S/C53H33N3O/c1-3-14-34(15-4-1)51-54-52(35-16-5-2-6-17-35)56-53(55-51)42-23-13-22-40(32-42)38-20-11-18-36(30-38)37-19-12-21-39(31-37)41-28-29-48-47(33-41)49-45-26-9-7-24-43(45)44-25-8-10-27-46(44)50(49)57-48/h1-33H
InChIKeyRVMHUHSGZFTVJK-UHFFFAOYSA-N
XLogP14.08
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.87
LogP ≤ 514.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[3-[3-[3-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)phenyl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine with MolForge

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Related Compounds

2-[3-[3-(16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17,19,21,24-dodecaen-10-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 139338120
2-[3-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)phenyl]-4-phenylquinazoline
CID 134299709
2-(16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17,19,21,24-dodecaen-10-yl)-4,6-diphenyl-1,3,5-triazine
CID 139338009
17-phenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 146440204
2-[3-(2,12-diphenyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-6-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 164723701
17-[10-(3-phenylphenyl)anthracen-9-yl]-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 90433560
2-[3-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 167167384
2-dibenzofuran-4-yl-4-phenyl-6-[8-[4-(3-phenylphenyl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine
CID 134199121
2,4-diphenyl-6-[3-[8-(3-phenylphenyl)dibenzofuran-4-yl]phenyl]-1,3,5-triazine
CID 118651034
2-phenyl-4-[6-(4-phenylphenyl)dibenzofuran-2-yl]-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 164797229
2,4-diphenyl-6-[6-[3-(4-phenylphenyl)phenyl]dibenzofuran-2-yl]-1,3,5-triazine
CID 166952873
2-dibenzofuran-4-yl-4-phenyl-6-[3-(8-triphenylen-2-yldibenzofuran-1-yl)phenyl]-1,3,5-triazine
CID 134198762

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[3-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)phenyl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine?
The IUPAC name of 2-[3-[3-[3-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)phenyl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine (CID 134299585) is 2-[3-[3-[3-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)phenyl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine.
What is the SMILES notation for 2-[3-[3-[3-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)phenyl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine?
The canonical SMILES for 2-[3-[3-[3-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)phenyl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine is c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4cccc(-c5cccc(-c6ccc7oc8c9ccccc9c9ccccc9c8c7c6)c5)c4)c3)n2)cc1.
What is the InChIKey of 2-[3-[3-[3-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)phenyl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine?
The InChIKey is RVMHUHSGZFTVJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H33N3O/c1-3-14-34(15-4-1)51-54-52(35-16-5-2-6-17-35)56-53(55-51)42-23-13-22-40(32-42)38-20-11-18-36(30-38)37-19-12-21-39(31-37)41-28-29-48-47(33-41)49-45-26-9-7-24-43(45)44-25-8-10-27-46(44)50(49)57-48/h1-33H.
What are the key properties of 2-[3-[3-[3-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)phenyl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine?
2-[3-[3-[3-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)phenyl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 727.87 g/mol, XLogP of 14.08, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[3-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)phenyl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 134299585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).