4-(2-naphtho[1,2-b][1]benzofuran-7-yldibenzofuran-1-yl)-2-phenanthren-2-yl-6-phenyl-1,2-dihydro-1,3,5-triazine

C51H31N3O2 — CID 170248582

IUPAC4-(2-naphtho[1,2-b][1]benzofuran-7-yldibenzofuran-1-yl)-2-phenanthren-2-yl-6-phenyl-1,2-dihydro-1,3,5-triazine
SMILESc1ccc(C2=NC(c3c(-c4cccc5oc6c7ccccc7ccc6c45)ccc4oc5ccccc5c34)=NC(c3ccc4c(ccc5ccccc54)c3)N2)cc1
InChIInChI=1S/C51H31N3O2/c1-2-13-32(14-3-1)49-52-50(34-24-25-36-33(29-34)22-21-30-11-4-6-15-35(30)36)54-51(53-49)47-39(27-28-44-46(47)40-17-8-9-19-42(40)55-44)38-18-10-20-43-45(38)41-26-23-31-12-5-7-16-37(31)48(41)56-43/h1-29,50H,(H,52,53,54)
InChIKeyCGOQRHNNJPFZPA-UHFFFAOYSA-N
MW717.83 g/mol
LogP13.11
Rot. Bonds4

About 4-(2-naphtho[1,2-b][1]benzofuran-7-yldibenzofuran-1-yl)-2-phenanthren-2-yl-6-phenyl-1,2-dihydro-1,3,5-triazine

4-(2-naphtho[1,2-b][1]benzofuran-7-yldibenzofuran-1-yl)-2-phenanthren-2-yl-6-phenyl-1,2-dihydro-1,3,5-triazine (PubChem CID 170248582) has the molecular formula C51H31N3O2 and a molecular weight of 717.83 g/mol. Its IUPAC name is 4-(2-naphtho[1,2-b][1]benzofuran-7-yldibenzofuran-1-yl)-2-phenanthren-2-yl-6-phenyl-1,2-dihydro-1,3,5-triazine.

Molecular Properties

Compound Name4-(2-naphtho[1,2-b][1]benzofuran-7-yldibenzofuran-1-yl)-2-phenanthren-2-yl-6-phenyl-1,2-dihydro-1,3,5-triazine
PubChem CID170248582
Molecular FormulaC51H31N3O2
Molecular Weight717.83 g/mol
Exact Mass717.24
IUPAC Name4-(2-naphtho[1,2-b][1]benzofuran-7-yldibenzofuran-1-yl)-2-phenanthren-2-yl-6-phenyl-1,2-dihydro-1,3,5-triazine
SMILESc1ccc(C2=NC(c3c(-c4cccc5oc6c7ccccc7ccc6c45)ccc4oc5ccccc5c34)=NC(c3ccc4c(ccc5ccccc54)c3)N2)cc1
InChIInChI=1S/C51H31N3O2/c1-2-13-32(14-3-1)49-52-50(34-24-25-36-33(29-34)22-21-30-11-4-6-15-35(30)36)54-51(53-49)47-39(27-28-44-46(47)40-17-8-9-19-42(40)55-44)38-18-10-20-43-45(38)41-26-23-31-12-5-7-16-37(31)48(41)56-43/h1-29,50H,(H,52,53,54)
InChIKeyCGOQRHNNJPFZPA-UHFFFAOYSA-N
XLogP13.11
TPSA63.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.83
LogP ≤ 513.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-naphthalen-2-yl-4-(7-phenanthren-2-yldibenzofuran-1-yl)-6-phenyl-1,2-dihydro-1,3,5-triazine
CID 170246939
4-(3-naphtho[1,2-b][1]benzofuran-6-yldibenzofuran-1-yl)-2-phenanthren-3-yl-6-phenyl-1,2-dihydro-1,3,5-triazine
CID 167030334
2-naphthalen-2-yl-4-[3-(4-naphthalen-1-ylphenyl)dibenzofuran-1-yl]-6-phenyl-1,2-dihydro-1,3,5-triazine
CID 170247017
2-dibenzofuran-2-yl-6-phenyl-4-[6-[4-(4-phenylphenyl)phenyl]dibenzofuran-1-yl]-1,2-dihydro-1,3,5-triazine
CID 145447233
6-phenanthren-3-yl-4-[2-(6-phenyldibenzofuran-1-yl)phenyl]-2-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazine
CID 167029607
4-[4-(3-naphthalen-1-yldibenzofuran-1-yl)naphthalen-1-yl]-2,6-diphenyl-1,2-dihydro-1,3,5-triazine
CID 167029619
2-naphthalen-2-yl-4-phenanthren-9-yl-6-(8-phenyldibenzofuran-1-yl)-1,2-dihydro-1,3,5-triazine
CID 167029547
2-dibenzofuran-3-yl-6-naphthalen-2-yl-4-(6-phenanthren-9-yldibenzofuran-1-yl)-1,2-dihydro-1,3,5-triazine
CID 170294237
2-dibenzofuran-2-yl-4-[4-(4-phenylnaphthalen-2-yl)dibenzofuran-1-yl]-6-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazine
CID 170294290
9-[4-[4-(2-naphthalen-2-yl-4-phenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]naphthalen-1-yl]-[1]benzofuro[3,2-c]pyridine
CID 163628503
2-dibenzofuran-3-yl-6-naphthalen-2-yl-4-[4-(4-naphthalen-1-ylphenyl)dibenzofuran-1-yl]-1,2-dihydro-1,3,5-triazine
CID 170145449
2,6-dinaphthalen-2-yl-4-(7-naphtho[2,1-b][1]benzofuran-9-yldibenzofuran-1-yl)-1,2-dihydro-1,3,5-triazine
CID 170293576

Frequently Asked Questions

What is the IUPAC name of 4-(2-naphtho[1,2-b][1]benzofuran-7-yldibenzofuran-1-yl)-2-phenanthren-2-yl-6-phenyl-1,2-dihydro-1,3,5-triazine?
The IUPAC name of 4-(2-naphtho[1,2-b][1]benzofuran-7-yldibenzofuran-1-yl)-2-phenanthren-2-yl-6-phenyl-1,2-dihydro-1,3,5-triazine (CID 170248582) is 4-(2-naphtho[1,2-b][1]benzofuran-7-yldibenzofuran-1-yl)-2-phenanthren-2-yl-6-phenyl-1,2-dihydro-1,3,5-triazine.
What is the SMILES notation for 4-(2-naphtho[1,2-b][1]benzofuran-7-yldibenzofuran-1-yl)-2-phenanthren-2-yl-6-phenyl-1,2-dihydro-1,3,5-triazine?
The canonical SMILES for 4-(2-naphtho[1,2-b][1]benzofuran-7-yldibenzofuran-1-yl)-2-phenanthren-2-yl-6-phenyl-1,2-dihydro-1,3,5-triazine is c1ccc(C2=NC(c3c(-c4cccc5oc6c7ccccc7ccc6c45)ccc4oc5ccccc5c34)=NC(c3ccc4c(ccc5ccccc54)c3)N2)cc1.
What is the InChIKey of 4-(2-naphtho[1,2-b][1]benzofuran-7-yldibenzofuran-1-yl)-2-phenanthren-2-yl-6-phenyl-1,2-dihydro-1,3,5-triazine?
The InChIKey is CGOQRHNNJPFZPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H31N3O2/c1-2-13-32(14-3-1)49-52-50(34-24-25-36-33(29-34)22-21-30-11-4-6-15-35(30)36)54-51(53-49)47-39(27-28-44-46(47)40-17-8-9-19-42(40)55-44)38-18-10-20-43-45(38)41-26-23-31-12-5-7-16-37(31)48(41)56-43/h1-29,50H,(H,52,53,54).
What are the key properties of 4-(2-naphtho[1,2-b][1]benzofuran-7-yldibenzofuran-1-yl)-2-phenanthren-2-yl-6-phenyl-1,2-dihydro-1,3,5-triazine?
4-(2-naphtho[1,2-b][1]benzofuran-7-yldibenzofuran-1-yl)-2-phenanthren-2-yl-6-phenyl-1,2-dihydro-1,3,5-triazine has a molecular weight of 717.83 g/mol, XLogP of 13.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-naphtho[1,2-b][1]benzofuran-7-yldibenzofuran-1-yl)-2-phenanthren-2-yl-6-phenyl-1,2-dihydro-1,3,5-triazine is sourced from PubChem (CID 170248582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).