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

C40H26N4O — CID 166800195

IUPAC12-[4-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)naphthalen-1-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(c3ccc(-c4nccc5oc6cc7ccccc7cc6c45)c4ccccc34)N=C(c3ccccc3)N2)cc1
InChIInChI=1S/C40H26N4O/c1-3-11-25(12-4-1)38-42-39(26-13-5-2-6-14-26)44-40(43-38)32-20-19-31(29-17-9-10-18-30(29)32)37-36-33-23-27-15-7-8-16-28(27)24-35(33)45-34(36)21-22-41-37/h1-24,40H,(H,42,43,44)
InChIKeyPGTSALCVJAMDAW-UHFFFAOYSA-N
MW578.68 g/mol
LogP9.45
Rot. Bonds4

About 12-[4-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)naphthalen-1-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-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)naphthalen-1-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 166800195) has the molecular formula C40H26N4O and a molecular weight of 578.68 g/mol. Its IUPAC name is 12-[4-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)naphthalen-1-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-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)naphthalen-1-yl]-17-oxa-13-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene
PubChem CID166800195
Molecular FormulaC40H26N4O
Molecular Weight578.68 g/mol
Exact Mass578.21
IUPAC Name12-[4-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)naphthalen-1-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(c3ccc(-c4nccc5oc6cc7ccccc7cc6c45)c4ccccc34)N=C(c3ccccc3)N2)cc1
InChIInChI=1S/C40H26N4O/c1-3-11-25(12-4-1)38-42-39(26-13-5-2-6-14-26)44-40(43-38)32-20-19-31(29-17-9-10-18-30(29)32)37-36-33-23-27-15-7-8-16-28(27)24-35(33)45-34(36)21-22-41-37/h1-24,40H,(H,42,43,44)
InChIKeyPGTSALCVJAMDAW-UHFFFAOYSA-N
XLogP9.45
TPSA62.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.68
LogP ≤ 59.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 12-[4-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)naphthalen-1-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

12-[4-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)naphthalen-1-yl]-17-oxa-15-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene
CID 166800198
10-[6-phenyl-4-(4-phenylnaphthalen-1-yl)-1,4-dihydro-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-g]quinoline
CID 163478482
2-(8-naphthalen-2-yldibenzofuran-1-yl)-6-phenyl-4-(4-phenylnaphthalen-1-yl)-1,4-dihydro-1,3,5-triazine
CID 170246449
4-[3-(4-naphthalen-2-ylphenyl)naphtho[2,3-b][1]benzofuran-1-yl]-2,6-diphenyl-1,4-dihydro-1,3,5-triazine
CID 156553938
4-naphthalen-1-yl-2-(7-naphthalen-2-yldibenzofuran-1-yl)-6-phenyl-1,4-dihydro-1,3,5-triazine
CID 170290246
12-[4-phenyl-6-(4-phenylnaphthalen-1-yl)-1,3,5-triazin-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 163598210
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
2-dibenzofuran-1-yl-6-phenyl-4-[4-(7-phenyldibenzofuran-1-yl)naphthalen-1-yl]-1,4-dihydro-1,3,5-triazine
CID 167030326
4-(8-naphthalen-2-yldibenzofuran-1-yl)-2-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,4-dihydro-1,3,5-triazine
CID 167029970
12-[2-(4-dibenzofuran-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)phenyl]-17-oxa-13-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaene
CID 163493498
2-naphthalen-1-yl-6-phenyl-4-[7-(4-phenylphenyl)dibenzofuran-1-yl]-1,4-dihydro-1,3,5-triazine
CID 167030014
4-(7-naphthalen-2-yldibenzofuran-1-yl)-2-phenanthren-9-yl-6-phenyl-1,4-dihydro-1,3,5-triazine
CID 167029303

Frequently Asked Questions

What is the IUPAC name of 12-[4-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)naphthalen-1-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-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)naphthalen-1-yl]-17-oxa-13-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene (CID 166800195) is 12-[4-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)naphthalen-1-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-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)naphthalen-1-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-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)naphthalen-1-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(c3ccc(-c4nccc5oc6cc7ccccc7cc6c45)c4ccccc34)N=C(c3ccccc3)N2)cc1.
What is the InChIKey of 12-[4-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)naphthalen-1-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 PGTSALCVJAMDAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H26N4O/c1-3-11-25(12-4-1)38-42-39(26-13-5-2-6-14-26)44-40(43-38)32-20-19-31(29-17-9-10-18-30(29)32)37-36-33-23-27-15-7-8-16-28(27)24-35(33)45-34(36)21-22-41-37/h1-24,40H,(H,42,43,44).
What are the key properties of 12-[4-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)naphthalen-1-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-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)naphthalen-1-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 578.68 g/mol, XLogP of 9.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)naphthalen-1-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 166800195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).