12-[4-naphthalen-2-yl-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazin-2-yl]-17-oxa-15-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaene

C44H28N4O — CID 166800210

IUPAC12-[4-naphthalen-2-yl-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazin-2-yl]-17-oxa-15-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaene
SMILESC1=C(c2nc(-c3ccc(-c4cccc5ccccc45)cc3)nc(-c3ccc4ccccc4c3)n2)c2c(oc3cc4ccccc4cc23)NC1
InChIInChI=1S/C44H28N4O/c1-2-10-31-24-34(21-16-27(31)8-1)42-46-41(30-19-17-29(18-20-30)36-15-7-13-28-9-5-6-14-35(28)36)47-43(48-42)37-22-23-45-44-40(37)38-25-32-11-3-4-12-33(32)26-39(38)49-44/h1-22,24-26,45H,23H2
InChIKeyWMDRLGFDRLNDDC-UHFFFAOYSA-N
MW628.74 g/mol
LogP10.94
Rot. Bonds4

About 12-[4-naphthalen-2-yl-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazin-2-yl]-17-oxa-15-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaene

12-[4-naphthalen-2-yl-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazin-2-yl]-17-oxa-15-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaene (PubChem CID 166800210) has the molecular formula C44H28N4O and a molecular weight of 628.74 g/mol. Its IUPAC name is 12-[4-naphthalen-2-yl-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazin-2-yl]-17-oxa-15-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaene.

Molecular Properties

Compound Name12-[4-naphthalen-2-yl-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazin-2-yl]-17-oxa-15-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaene
PubChem CID166800210
Molecular FormulaC44H28N4O
Molecular Weight628.74 g/mol
Exact Mass628.23
IUPAC Name12-[4-naphthalen-2-yl-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazin-2-yl]-17-oxa-15-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaene
SMILESC1=C(c2nc(-c3ccc(-c4cccc5ccccc45)cc3)nc(-c3ccc4ccccc4c3)n2)c2c(oc3cc4ccccc4cc23)NC1
InChIInChI=1S/C44H28N4O/c1-2-10-31-24-34(21-16-27(31)8-1)42-46-41(30-19-17-29(18-20-30)36-15-7-13-28-9-5-6-14-35(28)36)47-43(48-42)37-22-23-45-44-40(37)38-25-32-11-3-4-12-33(32)26-39(38)49-44/h1-22,24-26,45H,23H2
InChIKeyWMDRLGFDRLNDDC-UHFFFAOYSA-N
XLogP10.94
TPSA63.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.74
LogP ≤ 510.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 12-[4-naphthalen-2-yl-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazin-2-yl]-17-oxa-15-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaene with MolForge

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Related Compounds

4-[4-naphthalen-2-yl-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-1,2-dihydro-[1]benzofuro[2,3-b]pyridine
CID 166801287
2-(4-naphthalen-1-ylphenyl)-4-naphtho[3,2-b][1]benzofuran-8-yl-6-(7-phenylnaphthalen-2-yl)-1,3,5-triazine
CID 174208954
2-naphthalen-2-yl-4-(9-naphthalen-1-ylnaphtho[2,3-b][1]benzofuran-2-yl)-6-phenyl-1,3,5-triazine
CID 174316163
2-(4-naphthalen-1-ylphenyl)-4-phenyl-6-(2-phenylnaphtho[2,3-b][1]benzofuran-1-yl)-1,3,5-triazine;2-(4-naphthalen-2-ylphenyl)-4-phenyl-6-(2-phenylnaphtho[2,3-b][1]benzofuran-1-yl)-1,3,5-triazine;2-phenyl-4-(2-phenylnaphtho[2,3-b][1]benzofuran-1-yl)-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 165071346
2-(4-naphthalen-1-ylphenyl)-4-naphtho[2,3-b][1]benzofuran-2-yl-6-phenyl-1,3,5-triazine
CID 163416881
2-(9-naphthalen-1-ylnaphtho[2,3-b][1]benzofuran-3-yl)-4,6-diphenyl-1,3,5-triazine
CID 174316221
2-naphthalen-2-yl-4-(8-naphthalen-1-ylnaphtho[2,3-b][1]benzofuran-1-yl)-6-phenyl-1,3,5-triazine
CID 174316506
2-dibenzofuran-1-yl-4-naphthalen-2-yl-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazine
CID 166743692
2,4-dinaphthalen-2-yl-6-(6-naphthalen-1-ylnaphthalen-2-yl)-1,3,5-triazine
CID 164745897
2-(4-naphthalen-1-ylphenyl)-4-naphtho[3,2-b][1]benzofuran-8-yl-6-(4-phenylnaphthalen-2-yl)-1,3,5-triazine
CID 174208532
9-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-4-phenanthren-2-yl-1,2-dihydro-[1]benzofuro[3,2-b]pyridine
CID 166801809
2,4-dinaphthalen-1-yl-6-naphtho[3,2-b][1]benzofuran-8-yl-1,3,5-triazine
CID 155474090

Frequently Asked Questions

What is the IUPAC name of 12-[4-naphthalen-2-yl-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazin-2-yl]-17-oxa-15-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaene?
The IUPAC name of 12-[4-naphthalen-2-yl-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazin-2-yl]-17-oxa-15-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaene (CID 166800210) is 12-[4-naphthalen-2-yl-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazin-2-yl]-17-oxa-15-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaene.
What is the SMILES notation for 12-[4-naphthalen-2-yl-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazin-2-yl]-17-oxa-15-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaene?
The canonical SMILES for 12-[4-naphthalen-2-yl-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazin-2-yl]-17-oxa-15-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaene is C1=C(c2nc(-c3ccc(-c4cccc5ccccc45)cc3)nc(-c3ccc4ccccc4c3)n2)c2c(oc3cc4ccccc4cc23)NC1.
What is the InChIKey of 12-[4-naphthalen-2-yl-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazin-2-yl]-17-oxa-15-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaene?
The InChIKey is WMDRLGFDRLNDDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28N4O/c1-2-10-31-24-34(21-16-27(31)8-1)42-46-41(30-19-17-29(18-20-30)36-15-7-13-28-9-5-6-14-35(28)36)47-43(48-42)37-22-23-45-44-40(37)38-25-32-11-3-4-12-33(32)26-39(38)49-44/h1-22,24-26,45H,23H2.
What are the key properties of 12-[4-naphthalen-2-yl-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazin-2-yl]-17-oxa-15-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaene?
12-[4-naphthalen-2-yl-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazin-2-yl]-17-oxa-15-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaene has a molecular weight of 628.74 g/mol, XLogP of 10.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-naphthalen-2-yl-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazin-2-yl]-17-oxa-15-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaene is sourced from PubChem (CID 166800210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).