2-(4-naphtho[2,3-b][1]benzofuran-1-ylphenyl)-4-phenanthren-2-yl-6-(4-phenylphenyl)-1,3,5-triazine

C51H31N3O — CID 163688076

IUPAC2-(4-naphtho[2,3-b][1]benzofuran-1-ylphenyl)-4-phenanthren-2-yl-6-(4-phenylphenyl)-1,3,5-triazine
SMILESc1ccc(-c2ccc(-c3nc(-c4ccc(-c5cccc6oc7cc8ccccc8cc7c56)cc4)nc(-c4ccc5c(ccc6ccccc65)c4)n3)cc2)cc1
InChIInChI=1S/C51H31N3O/c1-2-9-32(10-3-1)33-17-22-36(23-18-33)49-52-50(54-51(53-49)41-27-28-43-40(29-41)26-21-34-11-6-7-14-42(34)43)37-24-19-35(20-25-37)44-15-8-16-46-48(44)45-30-38-12-4-5-13-39(38)31-47(45)55-46/h1-31H
InChIKeyGKDXLKDFFBPFDT-UHFFFAOYSA-N
MW701.83 g/mol
LogP13.57
Rot. Bonds5

About 2-(4-naphtho[2,3-b][1]benzofuran-1-ylphenyl)-4-phenanthren-2-yl-6-(4-phenylphenyl)-1,3,5-triazine

2-(4-naphtho[2,3-b][1]benzofuran-1-ylphenyl)-4-phenanthren-2-yl-6-(4-phenylphenyl)-1,3,5-triazine (PubChem CID 163688076) has the molecular formula C51H31N3O and a molecular weight of 701.83 g/mol. Its IUPAC name is 2-(4-naphtho[2,3-b][1]benzofuran-1-ylphenyl)-4-phenanthren-2-yl-6-(4-phenylphenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-(4-naphtho[2,3-b][1]benzofuran-1-ylphenyl)-4-phenanthren-2-yl-6-(4-phenylphenyl)-1,3,5-triazine
PubChem CID163688076
Molecular FormulaC51H31N3O
Molecular Weight701.83 g/mol
Exact Mass701.25
IUPAC Name2-(4-naphtho[2,3-b][1]benzofuran-1-ylphenyl)-4-phenanthren-2-yl-6-(4-phenylphenyl)-1,3,5-triazine
SMILESc1ccc(-c2ccc(-c3nc(-c4ccc(-c5cccc6oc7cc8ccccc8cc7c56)cc4)nc(-c4ccc5c(ccc6ccccc65)c4)n3)cc2)cc1
InChIInChI=1S/C51H31N3O/c1-2-9-32(10-3-1)33-17-22-36(23-18-33)49-52-50(54-51(53-49)41-27-28-43-40(29-41)26-21-34-11-6-7-14-42(34)43)37-24-19-35(20-25-37)44-15-8-16-46-48(44)45-30-38-12-4-5-13-39(38)31-47(45)55-46/h1-31H
InChIKeyGKDXLKDFFBPFDT-UHFFFAOYSA-N
XLogP13.57
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.83
LogP ≤ 513.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-phenanthren-2-yl-4-phenyl-6-[9-(3-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazine
CID 164797435
2-phenanthren-2-yl-4-(4-phenylphenyl)-6-[9-(3-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazine;2-(4-phenylphenyl)-4-[9-(3-phenylphenyl)dibenzofuran-3-yl]-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazine;2-(4-phenylphenyl)-4-[9-(3-phenylphenyl)dibenzofuran-3-yl]-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine;2-(4-phenylphenyl)-4-[9-(3-phenylphenyl)dibenzofuran-3-yl]-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 165084892
2-naphthalen-2-yl-4-(4-naphtho[2,3-b][1]benzofuran-1-ylphenyl)-6-phenanthren-3-yl-1,3,5-triazine;2-naphthalen-2-yl-4-(4-naphtho[2,3-b][1]benzofuran-1-ylphenyl)-6-phenanthren-9-yl-1,3,5-triazine
CID 163426626
2-naphthalen-2-yl-4-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-5-yl)-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazine
CID 166848571
2-[3-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-5-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 166848511
2-naphthalen-1-yl-4-[9-(4-naphthalen-2-ylphenyl)dibenzofuran-3-yl]-6-phenyl-1,3,5-triazine
CID 164798033
2-dibenzofuran-1-yl-4-phenanthren-2-yl-6-(4-phenylphenyl)-1,3,5-triazine;hydride
CID 164955925
2-(7-phenanthren-2-yldibenzofuran-1-yl)-4,6-diphenyl-1,3,5-triazine
CID 166741783
2-(4-naphthalen-1-ylphenyl)-4-(9-phenyldibenzofuran-3-yl)-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 164797525
2-(5-phenylnaphthalen-2-yl)-4-(4-phenylphenyl)-6-[9-(4-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazine
CID 164797601
2-naphthalen-2-yl-4-(9-phenanthren-9-ylnaphtho[2,3-b][1]benzofuran-1-yl)-6-phenyl-1,3,5-triazine
CID 174316100
2-(11-oxahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2(14),3,5,7,9,12,15,17,19(23),20-undecaen-6-yl)-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine
CID 166848208

Frequently Asked Questions

What is the IUPAC name of 2-(4-naphtho[2,3-b][1]benzofuran-1-ylphenyl)-4-phenanthren-2-yl-6-(4-phenylphenyl)-1,3,5-triazine?
The IUPAC name of 2-(4-naphtho[2,3-b][1]benzofuran-1-ylphenyl)-4-phenanthren-2-yl-6-(4-phenylphenyl)-1,3,5-triazine (CID 163688076) is 2-(4-naphtho[2,3-b][1]benzofuran-1-ylphenyl)-4-phenanthren-2-yl-6-(4-phenylphenyl)-1,3,5-triazine.
What is the SMILES notation for 2-(4-naphtho[2,3-b][1]benzofuran-1-ylphenyl)-4-phenanthren-2-yl-6-(4-phenylphenyl)-1,3,5-triazine?
The canonical SMILES for 2-(4-naphtho[2,3-b][1]benzofuran-1-ylphenyl)-4-phenanthren-2-yl-6-(4-phenylphenyl)-1,3,5-triazine is c1ccc(-c2ccc(-c3nc(-c4ccc(-c5cccc6oc7cc8ccccc8cc7c56)cc4)nc(-c4ccc5c(ccc6ccccc65)c4)n3)cc2)cc1.
What is the InChIKey of 2-(4-naphtho[2,3-b][1]benzofuran-1-ylphenyl)-4-phenanthren-2-yl-6-(4-phenylphenyl)-1,3,5-triazine?
The InChIKey is GKDXLKDFFBPFDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H31N3O/c1-2-9-32(10-3-1)33-17-22-36(23-18-33)49-52-50(54-51(53-49)41-27-28-43-40(29-41)26-21-34-11-6-7-14-42(34)43)37-24-19-35(20-25-37)44-15-8-16-46-48(44)45-30-38-12-4-5-13-39(38)31-47(45)55-46/h1-31H.
What are the key properties of 2-(4-naphtho[2,3-b][1]benzofuran-1-ylphenyl)-4-phenanthren-2-yl-6-(4-phenylphenyl)-1,3,5-triazine?
2-(4-naphtho[2,3-b][1]benzofuran-1-ylphenyl)-4-phenanthren-2-yl-6-(4-phenylphenyl)-1,3,5-triazine has a molecular weight of 701.83 g/mol, XLogP of 13.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-naphtho[2,3-b][1]benzofuran-1-ylphenyl)-4-phenanthren-2-yl-6-(4-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 163688076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).