2-(9-phenanthren-9-ylnaphtho[2,3-b][1]benzofuran-3-yl)-4,6-diphenyl-1,3,5-triazine

C45H27N3O — CID 174316224

IUPAC2-(9-phenanthren-9-ylnaphtho[2,3-b][1]benzofuran-3-yl)-4,6-diphenyl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)oc3cc5ccc(-c6cc7ccccc7c7ccccc67)cc5cc34)n2)cc1
InChIInChI=1S/C45H27N3O/c1-3-11-28(12-4-1)43-46-44(29-13-5-2-6-14-29)48-45(47-43)33-21-22-38-40-25-34-23-32(20-19-30(34)26-42(40)49-41(38)27-33)39-24-31-15-7-8-16-35(31)36-17-9-10-18-37(36)39/h1-27H
InChIKeyRNANTDFPFGUHDH-UHFFFAOYSA-N
MW625.73 g/mol
LogP11.90
Rot. Bonds4

About 2-(9-phenanthren-9-ylnaphtho[2,3-b][1]benzofuran-3-yl)-4,6-diphenyl-1,3,5-triazine

2-(9-phenanthren-9-ylnaphtho[2,3-b][1]benzofuran-3-yl)-4,6-diphenyl-1,3,5-triazine (PubChem CID 174316224) has the molecular formula C45H27N3O and a molecular weight of 625.73 g/mol. Its IUPAC name is 2-(9-phenanthren-9-ylnaphtho[2,3-b][1]benzofuran-3-yl)-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-(9-phenanthren-9-ylnaphtho[2,3-b][1]benzofuran-3-yl)-4,6-diphenyl-1,3,5-triazine
PubChem CID174316224
Molecular FormulaC45H27N3O
Molecular Weight625.73 g/mol
Exact Mass625.22
IUPAC Name2-(9-phenanthren-9-ylnaphtho[2,3-b][1]benzofuran-3-yl)-4,6-diphenyl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)oc3cc5ccc(-c6cc7ccccc7c7ccccc67)cc5cc34)n2)cc1
InChIInChI=1S/C45H27N3O/c1-3-11-28(12-4-1)43-46-44(29-13-5-2-6-14-29)48-45(47-43)33-21-22-38-40-25-34-23-32(20-19-30(34)26-42(40)49-41(38)27-33)39-24-31-15-7-8-16-35(31)36-17-9-10-18-37(36)39/h1-27H
InChIKeyRNANTDFPFGUHDH-UHFFFAOYSA-N
XLogP11.90
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.73
LogP ≤ 511.90
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-naphthalen-2-yl-4-(9-phenanthren-9-ylnaphtho[2,3-b][1]benzofuran-3-yl)-6-phenyl-1,3,5-triazine
CID 174316229
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-(6-naphtho[2,3-b][1]benzofuran-3-ylnaphthalen-2-yl)-6-phenyl-1,3,5-triazine
CID 146919730
2-naphthalen-2-yl-4-(9-phenanthren-9-ylnaphtho[2,3-b][1]benzofuran-1-yl)-6-phenyl-1,3,5-triazine
CID 174316100
7,19-bis(3-phenanthren-9-ylphenyl)-10,16-dioxahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1,3(11),4(9),5,7,12,14,17(22),18,20,23-undecaene
CID 153303292
2-naphtho[2,3-b][1]benzofuran-3-yl-4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 163563632
2-naphtho[3,2-b][1]benzofuran-8-yl-4-phenanthren-9-yl-6-(7-phenyldibenzofuran-1-yl)-1,3,5-triazine
CID 174198668
2-naphthalen-2-yl-4-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-20-yl)-6-phenyl-1,3,5-triazine
CID 158202082
3-phenanthren-9-yl-7-(7-phenanthren-9-ylnaphthalen-2-yl)dibenzofuran
CID 58569881
2-naphthalen-2-yl-4-(3-phenanthren-9-ylphenyl)-6-phenyl-1,3,5-triazine
CID 165044168
2-naphthalen-2-yl-4-(4-naphthalen-2-ylphenyl)-6-naphtho[2,3-b][1]benzofuran-3-yl-1,3,5-triazine
CID 163675937
2-phenanthren-9-yl-4-phenyl-6-(7-phenyldibenzofuran-2-yl)-1,3,5-triazine
CID 176617071

Frequently Asked Questions

What is the IUPAC name of 2-(9-phenanthren-9-ylnaphtho[2,3-b][1]benzofuran-3-yl)-4,6-diphenyl-1,3,5-triazine?
The IUPAC name of 2-(9-phenanthren-9-ylnaphtho[2,3-b][1]benzofuran-3-yl)-4,6-diphenyl-1,3,5-triazine (CID 174316224) is 2-(9-phenanthren-9-ylnaphtho[2,3-b][1]benzofuran-3-yl)-4,6-diphenyl-1,3,5-triazine.
What is the SMILES notation for 2-(9-phenanthren-9-ylnaphtho[2,3-b][1]benzofuran-3-yl)-4,6-diphenyl-1,3,5-triazine?
The canonical SMILES for 2-(9-phenanthren-9-ylnaphtho[2,3-b][1]benzofuran-3-yl)-4,6-diphenyl-1,3,5-triazine is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)oc3cc5ccc(-c6cc7ccccc7c7ccccc67)cc5cc34)n2)cc1.
What is the InChIKey of 2-(9-phenanthren-9-ylnaphtho[2,3-b][1]benzofuran-3-yl)-4,6-diphenyl-1,3,5-triazine?
The InChIKey is RNANTDFPFGUHDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27N3O/c1-3-11-28(12-4-1)43-46-44(29-13-5-2-6-14-29)48-45(47-43)33-21-22-38-40-25-34-23-32(20-19-30(34)26-42(40)49-41(38)27-33)39-24-31-15-7-8-16-35(31)36-17-9-10-18-37(36)39/h1-27H.
What are the key properties of 2-(9-phenanthren-9-ylnaphtho[2,3-b][1]benzofuran-3-yl)-4,6-diphenyl-1,3,5-triazine?
2-(9-phenanthren-9-ylnaphtho[2,3-b][1]benzofuran-3-yl)-4,6-diphenyl-1,3,5-triazine has a molecular weight of 625.73 g/mol, XLogP of 11.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-phenanthren-9-ylnaphtho[2,3-b][1]benzofuran-3-yl)-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 174316224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).