4,6-diphenyl-2-[3-[3-(14-phenyl-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]phenyl]-1,2-dihydro-1,3,5-triazine

C51H33N3O — CID 164569224

IUPAC4,6-diphenyl-2-[3-[3-(14-phenyl-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]phenyl]-1,2-dihydro-1,3,5-triazine
SMILESc1ccc(C2=NC(c3cccc(-c4cccc(-c5ccc6c(c5)c5cccc7oc8cc(-c9ccccc9)cc6c8c75)c4)c3)NC(c3ccccc3)=N2)cc1
InChIInChI=1S/C51H33N3O/c1-4-13-32(14-5-1)40-30-44-41-26-25-38(29-43(41)42-23-12-24-45-47(42)48(44)46(31-40)55-45)36-20-10-19-35(27-36)37-21-11-22-39(28-37)51-53-49(33-15-6-2-7-16-33)52-50(54-51)34-17-8-3-9-18-34/h1-31,51H,(H,52,53,54)
InChIKeyTVBNQLLGPCGITQ-UHFFFAOYSA-N
MW703.85 g/mol
LogP12.83
Rot. Bonds6

About 4,6-diphenyl-2-[3-[3-(14-phenyl-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]phenyl]-1,2-dihydro-1,3,5-triazine

4,6-diphenyl-2-[3-[3-(14-phenyl-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]phenyl]-1,2-dihydro-1,3,5-triazine (PubChem CID 164569224) has the molecular formula C51H33N3O and a molecular weight of 703.85 g/mol. Its IUPAC name is 4,6-diphenyl-2-[3-[3-(14-phenyl-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]phenyl]-1,2-dihydro-1,3,5-triazine.

Molecular Properties

Compound Name4,6-diphenyl-2-[3-[3-(14-phenyl-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]phenyl]-1,2-dihydro-1,3,5-triazine
PubChem CID164569224
Molecular FormulaC51H33N3O
Molecular Weight703.85 g/mol
Exact Mass703.26
IUPAC Name4,6-diphenyl-2-[3-[3-(14-phenyl-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]phenyl]-1,2-dihydro-1,3,5-triazine
SMILESc1ccc(C2=NC(c3cccc(-c4cccc(-c5ccc6c(c5)c5cccc7oc8cc(-c9ccccc9)cc6c8c75)c4)c3)NC(c3ccccc3)=N2)cc1
InChIInChI=1S/C51H33N3O/c1-4-13-32(14-5-1)40-30-44-41-26-25-38(29-43(41)42-23-12-24-45-47(42)48(44)46(31-40)55-45)36-20-10-19-35(27-36)37-21-11-22-39(28-37)51-53-49(33-15-6-2-7-16-33)52-50(54-51)34-17-8-3-9-18-34/h1-31,51H,(H,52,53,54)
InChIKeyTVBNQLLGPCGITQ-UHFFFAOYSA-N
XLogP12.83
TPSA49.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.85
LogP ≤ 512.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4,6-diphenyl-2-[3-[3-(14-phenyl-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]phenyl]-1,2-dihydro-1,3,5-triazine with MolForge

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Related Compounds

2,6-diphenyl-4-[3-[3-(8-triphenylen-2-yldibenzofuran-3-yl)phenyl]phenyl]-1,2-dihydro-1,3,5-triazine
CID 146407693
4-dibenzofuran-2-yl-2-phenyl-6-[8-[3-(3-triphenylen-2-ylphenyl)phenyl]dibenzofuran-3-yl]-1,2-dihydro-1,3,5-triazine
CID 155002341
4,6-diphenyl-2-[3-(14-phenyl-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]-1,2-dihydropyrimidine
CID 167167379
2,6-diphenyl-4-(9-triphenylen-2-yldibenzofuran-3-yl)-1,2-dihydro-1,3,5-triazine
CID 166961434
2,4-diphenyl-6-(8-triphenylen-2-yldibenzofuran-1-yl)-1,2-dihydro-1,3,5-triazine
CID 166961389
2-[8-[3-(4,6-diphenyl-1,2-dihydro-1,3,5-triazin-2-yl)phenyl]dibenzofuran-1-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 163582620
2,4-diphenyl-6-[9-[3-(4-phenylphenyl)phenyl]dibenzofuran-1-yl]-1,2-dihydro-1,3,5-triazine
CID 166961451
3-[3-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]-5-triphenylen-2-ylbenzonitrile
CID 165010205
6-(3-dibenzofuran-2-yldibenzofuran-1-yl)-2-naphthalen-2-yl-4-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazine
CID 167007408
4-(6-dibenzofuran-3-yl-4-phenyldibenzofuran-1-yl)-2,6-bis(3-phenylphenyl)-1,2-dihydro-1,3,5-triazine
CID 156575048
7-[3-[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]phenyl]-2,4-diphenyl-3,4-dihydro-[1]benzofuro[3,2-d]pyrimidine
CID 164569344
2-phenyl-6-(4-pyridin-2-ylphenyl)-4-(4-triphenylen-2-ylphenyl)-1,2-dihydro-1,3,5-triazine
CID 145179732

Frequently Asked Questions

What is the IUPAC name of 4,6-diphenyl-2-[3-[3-(14-phenyl-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]phenyl]-1,2-dihydro-1,3,5-triazine?
The IUPAC name of 4,6-diphenyl-2-[3-[3-(14-phenyl-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]phenyl]-1,2-dihydro-1,3,5-triazine (CID 164569224) is 4,6-diphenyl-2-[3-[3-(14-phenyl-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]phenyl]-1,2-dihydro-1,3,5-triazine.
What is the SMILES notation for 4,6-diphenyl-2-[3-[3-(14-phenyl-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]phenyl]-1,2-dihydro-1,3,5-triazine?
The canonical SMILES for 4,6-diphenyl-2-[3-[3-(14-phenyl-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]phenyl]-1,2-dihydro-1,3,5-triazine is c1ccc(C2=NC(c3cccc(-c4cccc(-c5ccc6c(c5)c5cccc7oc8cc(-c9ccccc9)cc6c8c75)c4)c3)NC(c3ccccc3)=N2)cc1.
What is the InChIKey of 4,6-diphenyl-2-[3-[3-(14-phenyl-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]phenyl]-1,2-dihydro-1,3,5-triazine?
The InChIKey is TVBNQLLGPCGITQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H33N3O/c1-4-13-32(14-5-1)40-30-44-41-26-25-38(29-43(41)42-23-12-24-45-47(42)48(44)46(31-40)55-45)36-20-10-19-35(27-36)37-21-11-22-39(28-37)51-53-49(33-15-6-2-7-16-33)52-50(54-51)34-17-8-3-9-18-34/h1-31,51H,(H,52,53,54).
What are the key properties of 4,6-diphenyl-2-[3-[3-(14-phenyl-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]phenyl]-1,2-dihydro-1,3,5-triazine?
4,6-diphenyl-2-[3-[3-(14-phenyl-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]phenyl]-1,2-dihydro-1,3,5-triazine has a molecular weight of 703.85 g/mol, XLogP of 12.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-diphenyl-2-[3-[3-(14-phenyl-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]phenyl]-1,2-dihydro-1,3,5-triazine is sourced from PubChem (CID 164569224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).