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

C51H31N3O — CID 139338040

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-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
SMILESc1ccc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4cccc(-c5cc6c7ccccc7c7ccccc7c6c6oc7ccccc7c56)c4)n3)c2)cc1
InChIInChI=1S/C51H31N3O/c1-3-15-32(16-4-1)34-19-13-21-36(29-34)50-52-49(33-17-5-2-6-18-33)53-51(54-50)37-22-14-20-35(30-37)43-31-44-40-25-8-7-23-38(40)39-24-9-10-26-41(39)46(44)48-47(43)42-27-11-12-28-45(42)55-48/h1-31H
InChIKeyKSMBUMZTILLLRN-UHFFFAOYSA-N
MW701.83 g/mol
LogP13.57
Rot. Bonds5

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-phenyl-6-(3-phenylphenyl)-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-phenyl-6-(3-phenylphenyl)-1,3,5-triazine (PubChem CID 139338040) has the molecular formula C51H31N3O and a molecular weight of 701.83 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-phenyl-6-(3-phenylphenyl)-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-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
PubChem CID139338040
Molecular FormulaC51H31N3O
Molecular Weight701.83 g/mol
Exact Mass701.25
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-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
SMILESc1ccc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4cccc(-c5cc6c7ccccc7c7ccccc7c6c6oc7ccccc7c56)c4)n3)c2)cc1
InChIInChI=1S/C51H31N3O/c1-3-15-32(16-4-1)34-19-13-21-36(29-34)50-52-49(33-17-5-2-6-18-33)53-51(54-50)37-22-14-20-35(30-37)43-31-44-40-25-8-7-23-38(40)39-24-9-10-26-41(39)46(44)48-47(43)42-27-11-12-28-45(42)55-48/h1-31H
InChIKeyKSMBUMZTILLLRN-UHFFFAOYSA-N
XLogP13.57
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.83
LogP ≤ 513.57
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-phenyl-6-(3-phenylphenyl)-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]-4,6-diphenyl-1,3,5-triazine
CID 139337904
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-[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-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-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-naphtho[2,1-b][1]benzofuran-5-yl-4-(4-phenyldibenzofuran-1-yl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 170019606
2-(1-phenylnaphtho[1,2-b][1]benzofuran-6-yl)-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 176853775
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

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-phenyl-6-(3-phenylphenyl)-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-phenyl-6-(3-phenylphenyl)-1,3,5-triazine (CID 139338040) 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-phenyl-6-(3-phenylphenyl)-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-phenyl-6-(3-phenylphenyl)-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-phenyl-6-(3-phenylphenyl)-1,3,5-triazine is c1ccc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4cccc(-c5cc6c7ccccc7c7ccccc7c6c6oc7ccccc7c56)c4)n3)c2)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-phenyl-6-(3-phenylphenyl)-1,3,5-triazine?
The InChIKey is KSMBUMZTILLLRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H31N3O/c1-3-15-32(16-4-1)34-19-13-21-36(29-34)50-52-49(33-17-5-2-6-18-33)53-51(54-50)37-22-14-20-35(30-37)43-31-44-40-25-8-7-23-38(40)39-24-9-10-26-41(39)46(44)48-47(43)42-27-11-12-28-45(42)55-48/h1-31H.
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-phenyl-6-(3-phenylphenyl)-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-phenyl-6-(3-phenylphenyl)-1,3,5-triazine has a molecular weight of 701.83 g/mol, XLogP of 13.57, 5 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-phenyl-6-(3-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 139338040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).