2-phenanthren-9-yl-4-phenyl-6-(3-phenyl-5a,9a-dihydrodibenzofuran-1-yl)-1,3,5-triazine

C41H27N3O — CID 170301807

IUPAC2-phenanthren-9-yl-4-phenyl-6-(3-phenyl-5a,9a-dihydrodibenzofuran-1-yl)-1,3,5-triazine
SMILESC1=CC2Oc3cc(-c4ccccc4)cc(-c4nc(-c5ccccc5)nc(-c5cc6ccccc6c6ccccc56)n4)c3C2C=C1
InChIInChI=1S/C41H27N3O/c1-3-13-26(14-4-1)29-24-35(38-33-21-11-12-22-36(33)45-37(38)25-29)41-43-39(27-15-5-2-6-16-27)42-40(44-41)34-23-28-17-7-8-18-30(28)31-19-9-10-20-32(31)34/h1-25,33,36H
InChIKeyNWHDFRCDDPRMTD-UHFFFAOYSA-N
MW577.69 g/mol
LogP9.82
Rot. Bonds4

About 2-phenanthren-9-yl-4-phenyl-6-(3-phenyl-5a,9a-dihydrodibenzofuran-1-yl)-1,3,5-triazine

2-phenanthren-9-yl-4-phenyl-6-(3-phenyl-5a,9a-dihydrodibenzofuran-1-yl)-1,3,5-triazine (PubChem CID 170301807) has the molecular formula C41H27N3O and a molecular weight of 577.69 g/mol. Its IUPAC name is 2-phenanthren-9-yl-4-phenyl-6-(3-phenyl-5a,9a-dihydrodibenzofuran-1-yl)-1,3,5-triazine.

Molecular Properties

Compound Name2-phenanthren-9-yl-4-phenyl-6-(3-phenyl-5a,9a-dihydrodibenzofuran-1-yl)-1,3,5-triazine
PubChem CID170301807
Molecular FormulaC41H27N3O
Molecular Weight577.69 g/mol
Exact Mass577.22
IUPAC Name2-phenanthren-9-yl-4-phenyl-6-(3-phenyl-5a,9a-dihydrodibenzofuran-1-yl)-1,3,5-triazine
SMILESC1=CC2Oc3cc(-c4ccccc4)cc(-c4nc(-c5ccccc5)nc(-c5cc6ccccc6c6ccccc56)n4)c3C2C=C1
InChIInChI=1S/C41H27N3O/c1-3-13-26(14-4-1)29-24-35(38-33-21-11-12-22-36(33)45-37(38)25-29)41-43-39(27-15-5-2-6-16-27)42-40(44-41)34-23-28-17-7-8-18-30(28)31-19-9-10-20-32(31)34/h1-25,33,36H
InChIKeyNWHDFRCDDPRMTD-UHFFFAOYSA-N
XLogP9.82
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.69
LogP ≤ 59.82
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-dibenzofuran-3-yl-4-naphthalen-2-yl-6-(3-phenyl-5a,9a-dihydrodibenzofuran-1-yl)-1,3,5-triazine
CID 170301858
2-[3-(5a,9a-dihydrodibenzofuran-3-yl)dibenzofuran-1-yl]-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine
CID 170245066
2-dibenzofuran-4-yl-4-(3-phenyl-5a,9a-dihydrodibenzofuran-1-yl)-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazine
CID 170301918
8-[10-[4-(3-phenylnaphthalen-1-yl)phenyl]anthracen-9-yl]-4a,9b-dihydrodibenzofuran
CID 164841482
2-[9-(5a,9a-dihydrodibenzofuran-3-yl)dibenzofuran-1-yl]-4-phenanthren-3-yl-6-phenyl-1,3,5-triazine
CID 170245080
2-(4-phenanthren-9-ylphenyl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 129150845
2-(7-dibenzothiophen-4-yl-4a,9b-dihydrodibenzofuran-1-yl)-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine
CID 167007927
2-phenanthren-9-yl-4-phenyl-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazine
CID 164950287
2-phenanthren-9-yl-4-(5-phenylnaphthalen-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 164969936
9-[3-[3-[4-(5a,9a-dihydrodibenzofuran-1-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-2-naphthalen-1-ylcarbazole
CID 135143609
2-chloro-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine
CID 123546565
2-(4-bromophenyl)-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine
CID 166009866

Frequently Asked Questions

What is the IUPAC name of 2-phenanthren-9-yl-4-phenyl-6-(3-phenyl-5a,9a-dihydrodibenzofuran-1-yl)-1,3,5-triazine?
The IUPAC name of 2-phenanthren-9-yl-4-phenyl-6-(3-phenyl-5a,9a-dihydrodibenzofuran-1-yl)-1,3,5-triazine (CID 170301807) is 2-phenanthren-9-yl-4-phenyl-6-(3-phenyl-5a,9a-dihydrodibenzofuran-1-yl)-1,3,5-triazine.
What is the SMILES notation for 2-phenanthren-9-yl-4-phenyl-6-(3-phenyl-5a,9a-dihydrodibenzofuran-1-yl)-1,3,5-triazine?
The canonical SMILES for 2-phenanthren-9-yl-4-phenyl-6-(3-phenyl-5a,9a-dihydrodibenzofuran-1-yl)-1,3,5-triazine is C1=CC2Oc3cc(-c4ccccc4)cc(-c4nc(-c5ccccc5)nc(-c5cc6ccccc6c6ccccc56)n4)c3C2C=C1.
What is the InChIKey of 2-phenanthren-9-yl-4-phenyl-6-(3-phenyl-5a,9a-dihydrodibenzofuran-1-yl)-1,3,5-triazine?
The InChIKey is NWHDFRCDDPRMTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H27N3O/c1-3-13-26(14-4-1)29-24-35(38-33-21-11-12-22-36(33)45-37(38)25-29)41-43-39(27-15-5-2-6-16-27)42-40(44-41)34-23-28-17-7-8-18-30(28)31-19-9-10-20-32(31)34/h1-25,33,36H.
What are the key properties of 2-phenanthren-9-yl-4-phenyl-6-(3-phenyl-5a,9a-dihydrodibenzofuran-1-yl)-1,3,5-triazine?
2-phenanthren-9-yl-4-phenyl-6-(3-phenyl-5a,9a-dihydrodibenzofuran-1-yl)-1,3,5-triazine has a molecular weight of 577.69 g/mol, XLogP of 9.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenanthren-9-yl-4-phenyl-6-(3-phenyl-5a,9a-dihydrodibenzofuran-1-yl)-1,3,5-triazine is sourced from PubChem (CID 170301807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).