2-[3-(16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(25),2,4,6,8,10,12,14,17,19,21,23-dodecaen-24-yl)phenyl]-4,6-diphenyl-1,3,5-triazine

C45H27N3O — CID 139337904

IUPAC2-[3-(16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(25),2,4,6,8,10,12,14,17,19,21,23-dodecaen-24-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4cc5c6ccccc6c6ccccc6c5c5oc6ccccc6c45)c3)n2)cc1
InChIInChI=1S/C45H27N3O/c1-3-14-28(15-4-1)43-46-44(29-16-5-2-6-17-29)48-45(47-43)31-19-13-18-30(26-31)37-27-38-34-22-8-7-20-32(34)33-21-9-10-23-35(33)40(38)42-41(37)36-24-11-12-25-39(36)49-42/h1-27H
InChIKeyRXXBIPJUHIGVFM-UHFFFAOYSA-N
MW625.73 g/mol
LogP11.90
Rot. Bonds4

About 2-[3-(16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(25),2,4,6,8,10,12,14,17,19,21,23-dodecaen-24-yl)phenyl]-4,6-diphenyl-1,3,5-triazine

2-[3-(16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(25),2,4,6,8,10,12,14,17,19,21,23-dodecaen-24-yl)phenyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 139337904) has the molecular formula C45H27N3O and a molecular weight of 625.73 g/mol. Its IUPAC name is 2-[3-(16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(25),2,4,6,8,10,12,14,17,19,21,23-dodecaen-24-yl)phenyl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[3-(16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(25),2,4,6,8,10,12,14,17,19,21,23-dodecaen-24-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
PubChem CID139337904
Molecular FormulaC45H27N3O
Molecular Weight625.73 g/mol
Exact Mass625.22
IUPAC Name2-[3-(16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(25),2,4,6,8,10,12,14,17,19,21,23-dodecaen-24-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4cc5c6ccccc6c6ccccc6c5c5oc6ccccc6c45)c3)n2)cc1
InChIInChI=1S/C45H27N3O/c1-3-14-28(15-4-1)43-46-44(29-16-5-2-6-17-29)48-45(47-43)31-19-13-18-30(26-31)37-27-38-34-22-8-7-20-32(34)33-21-9-10-23-35(33)40(38)42-41(37)36-24-11-12-25-39(36)49-42/h1-27H
InChIKeyRXXBIPJUHIGVFM-UHFFFAOYSA-N
XLogP11.90
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.73
LogP ≤ 511.90
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-(16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(25),2,4,6,8,10,12,14,17,19,21,23-dodecaen-24-yl)phenyl]-4,6-diphenyl-1,3,5-triazine with MolForge

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Related Compounds

2-[3-(16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(25),2,4,6,8,10,12,14,17,19,21,23-dodecaen-24-yl)phenyl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 139338040
2-naphthalen-2-yl-4-[3-(16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(25),2,4,6,8,10,12,14,17,19,21,23-dodecaen-24-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 139338002
2,4-diphenyl-6-[3-(4-phenyldibenzofuran-1-yl)phenyl]-1,3,5-triazine
CID 130289437
2-[3-(12-dibenzofuran-1-ylchrysen-6-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 171731269
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-[4-(3,5-diphenylphenyl)dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[4-(3-phenylphenyl)dibenzofuran-1-yl]-1,3,5-triazine;2,4-diphenyl-6-[4-[3-(3-phenylphenyl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine
CID 161320517
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
2-(3-dibenzofuran-1-ylphenyl)-4-[4-(3-dibenzofuran-1-ylphenyl)phenyl]-6-(3-phenylphenyl)-1,3,5-triazine
CID 139303458
2-(4-phenylnaphtho[1,2-b][1]benzofuran-6-yl)-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 176853535
2-[4-(1-dibenzofuran-2-yldibenzofuran-4-yl)phenyl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 155077854
2-phenyl-4-[7-(4-phenyldibenzofuran-1-yl)dibenzofuran-3-yl]-6-(3-phenylphenyl)-1,3,5-triazine
CID 170206981
2-dibenzofuran-3-yl-4-[4-(4-dibenzofuran-3-yldibenzofuran-1-yl)phenyl]-6-(3-phenylphenyl)-1,3,5-triazine
CID 155077748

Frequently Asked Questions

What is the IUPAC name of 2-[3-(16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(25),2,4,6,8,10,12,14,17,19,21,23-dodecaen-24-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?
The IUPAC name of 2-[3-(16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(25),2,4,6,8,10,12,14,17,19,21,23-dodecaen-24-yl)phenyl]-4,6-diphenyl-1,3,5-triazine (CID 139337904) is 2-[3-(16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(25),2,4,6,8,10,12,14,17,19,21,23-dodecaen-24-yl)phenyl]-4,6-diphenyl-1,3,5-triazine.
What is the SMILES notation for 2-[3-(16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(25),2,4,6,8,10,12,14,17,19,21,23-dodecaen-24-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?
The canonical SMILES for 2-[3-(16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(25),2,4,6,8,10,12,14,17,19,21,23-dodecaen-24-yl)phenyl]-4,6-diphenyl-1,3,5-triazine is c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4cc5c6ccccc6c6ccccc6c5c5oc6ccccc6c45)c3)n2)cc1.
What is the InChIKey of 2-[3-(16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(25),2,4,6,8,10,12,14,17,19,21,23-dodecaen-24-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?
The InChIKey is RXXBIPJUHIGVFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27N3O/c1-3-14-28(15-4-1)43-46-44(29-16-5-2-6-17-29)48-45(47-43)31-19-13-18-30(26-31)37-27-38-34-22-8-7-20-32(34)33-21-9-10-23-35(33)40(38)42-41(37)36-24-11-12-25-39(36)49-42/h1-27H.
What are the key properties of 2-[3-(16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(25),2,4,6,8,10,12,14,17,19,21,23-dodecaen-24-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?
2-[3-(16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(25),2,4,6,8,10,12,14,17,19,21,23-dodecaen-24-yl)phenyl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 625.73 g/mol, XLogP of 11.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(25),2,4,6,8,10,12,14,17,19,21,23-dodecaen-24-yl)phenyl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 139337904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).