12-[4-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]-15-naphthalen-2-yl-17-oxa-13-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene

C46H30N4O — CID 166799978

IUPAC12-[4-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]-15-naphthalen-2-yl-17-oxa-13-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene
SMILESc1ccc(C2=NC(c3ccccc3)NC(c3ccc(-c4ncc(-c5ccc6ccccc6c5)c5oc6cc7ccccc7cc6c45)cc3)=N2)cc1
InChIInChI=1S/C46H30N4O/c1-3-12-31(13-4-1)44-48-45(32-14-5-2-6-15-32)50-46(49-44)33-22-20-30(21-23-33)42-41-38-26-35-17-9-10-18-36(35)27-40(38)51-43(41)39(28-47-42)37-24-19-29-11-7-8-16-34(29)25-37/h1-28,44H,(H,48,49,50)
InChIKeyQNVMTCSWUBDWPS-UHFFFAOYSA-N
MW654.77 g/mol
LogP11.12
Rot. Bonds5

About 12-[4-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]-15-naphthalen-2-yl-17-oxa-13-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene

12-[4-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]-15-naphthalen-2-yl-17-oxa-13-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene (PubChem CID 166799978) has the molecular formula C46H30N4O and a molecular weight of 654.77 g/mol. Its IUPAC name is 12-[4-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]-15-naphthalen-2-yl-17-oxa-13-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene.

Molecular Properties

Compound Name12-[4-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]-15-naphthalen-2-yl-17-oxa-13-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene
PubChem CID166799978
Molecular FormulaC46H30N4O
Molecular Weight654.77 g/mol
Exact Mass654.24
IUPAC Name12-[4-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]-15-naphthalen-2-yl-17-oxa-13-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene
SMILESc1ccc(C2=NC(c3ccccc3)NC(c3ccc(-c4ncc(-c5ccc6ccccc6c5)c5oc6cc7ccccc7cc6c45)cc3)=N2)cc1
InChIInChI=1S/C46H30N4O/c1-3-12-31(13-4-1)44-48-45(32-14-5-2-6-15-32)50-46(49-44)33-22-20-30(21-23-33)42-41-38-26-35-17-9-10-18-36(35)27-40(38)51-43(41)39(28-47-42)37-24-19-29-11-7-8-16-34(29)25-37/h1-28,44H,(H,48,49,50)
InChIKeyQNVMTCSWUBDWPS-UHFFFAOYSA-N
XLogP11.12
TPSA62.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.77
LogP ≤ 511.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 12-[4-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]-15-naphthalen-2-yl-17-oxa-13-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene with MolForge

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Related Compounds

4-[3-(4-naphthalen-2-ylphenyl)naphtho[2,3-b][1]benzofuran-1-yl]-2,6-diphenyl-1,2-dihydro-1,3,5-triazine
CID 166867441
4-(4-naphthalen-2-ylphenyl)-2-phenyl-6-[3-(3-phenylphenyl)naphtho[2,3-b][1]benzofuran-1-yl]-1,2-dihydro-1,3,5-triazine
CID 156553943
2,4-dinaphthalen-2-yl-6-(4-phenylnaphtho[2,3-b][1]benzofuran-1-yl)-1,2-dihydro-1,3,5-triazine
CID 163752446
15-dibenzothiophen-1-yl-12-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)-17-oxa-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene
CID 166800277
6-[4-(4-naphthalen-1-ylphenyl)naphtho[2,3-b][1]benzofuran-2-yl]-2,4-diphenyl-1,2-dihydro-1,3,5-triazine
CID 156553975
4-[4-(4-naphthalen-2-ylphenyl)dibenzofuran-1-yl]-2,6-diphenyl-1,2-dihydro-1,3,5-triazine
CID 170246997
4-[4-(2-naphthalen-2-ylnaphthalen-1-yl)phenyl]-2,6-diphenyl-1,2-dihydro-1,3,5-triazine
CID 154940466
1-[2-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]-4-naphthalen-2-yl-[1]benzofuro[2,3-b]quinoline
CID 163785273
8-naphthalen-2-yl-5-(6-naphthalen-2-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-4-yl)-[1]benzofuro[2,3-c]pyridine
CID 166801704
12-[6-(4-naphthalen-1-ylphenyl)-2-phenyl-1,2-dihydro-1,3,5-triazin-4-yl]-17-oxa-13-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene
CID 163708813
6-[8-(3-naphthalen-2-ylphenyl)dibenzofuran-1-yl]-4-phenyl-2-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazine
CID 137285203
6-(9-naphthalen-2-yldibenzofuran-1-yl)-4-phenanthren-3-yl-2-phenyl-1,2-dihydro-1,3,5-triazine
CID 167029850

Frequently Asked Questions

What is the IUPAC name of 12-[4-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]-15-naphthalen-2-yl-17-oxa-13-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene?
The IUPAC name of 12-[4-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]-15-naphthalen-2-yl-17-oxa-13-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene (CID 166799978) is 12-[4-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]-15-naphthalen-2-yl-17-oxa-13-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene.
What is the SMILES notation for 12-[4-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]-15-naphthalen-2-yl-17-oxa-13-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene?
The canonical SMILES for 12-[4-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]-15-naphthalen-2-yl-17-oxa-13-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene is c1ccc(C2=NC(c3ccccc3)NC(c3ccc(-c4ncc(-c5ccc6ccccc6c5)c5oc6cc7ccccc7cc6c45)cc3)=N2)cc1.
What is the InChIKey of 12-[4-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]-15-naphthalen-2-yl-17-oxa-13-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene?
The InChIKey is QNVMTCSWUBDWPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H30N4O/c1-3-12-31(13-4-1)44-48-45(32-14-5-2-6-15-32)50-46(49-44)33-22-20-30(21-23-33)42-41-38-26-35-17-9-10-18-36(35)27-40(38)51-43(41)39(28-47-42)37-24-19-29-11-7-8-16-34(29)25-37/h1-28,44H,(H,48,49,50).
What are the key properties of 12-[4-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]-15-naphthalen-2-yl-17-oxa-13-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene?
12-[4-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]-15-naphthalen-2-yl-17-oxa-13-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene has a molecular weight of 654.77 g/mol, XLogP of 11.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]-15-naphthalen-2-yl-17-oxa-13-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene is sourced from PubChem (CID 166799978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).