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

C49H29N3O — CID 166742966

IUPAC2-phenanthren-9-yl-4-(9-phenanthren-3-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3cc4ccccc4c4ccccc34)nc(-c3cccc4oc5cccc(-c6ccc7ccc8ccccc8c7c6)c5c34)n2)cc1
InChIInChI=1S/C49H29N3O/c1-2-13-32(14-3-1)47-50-48(52-49(51-47)42-29-33-15-5-7-17-36(33)38-18-8-9-19-39(38)42)40-21-11-23-44-46(40)45-37(20-10-22-43(45)53-44)34-27-26-31-25-24-30-12-4-6-16-35(30)41(31)28-34/h1-29H
InChIKeyVCJSBKTUBWLQBW-UHFFFAOYSA-N
MW675.79 g/mol
LogP13.05
Rot. Bonds4

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

2-phenanthren-9-yl-4-(9-phenanthren-3-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine (PubChem CID 166742966) has the molecular formula C49H29N3O and a molecular weight of 675.79 g/mol. Its IUPAC name is 2-phenanthren-9-yl-4-(9-phenanthren-3-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-phenanthren-9-yl-4-(9-phenanthren-3-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine
PubChem CID166742966
Molecular FormulaC49H29N3O
Molecular Weight675.79 g/mol
Exact Mass675.23
IUPAC Name2-phenanthren-9-yl-4-(9-phenanthren-3-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3cc4ccccc4c4ccccc34)nc(-c3cccc4oc5cccc(-c6ccc7ccc8ccccc8c7c6)c5c34)n2)cc1
InChIInChI=1S/C49H29N3O/c1-2-13-32(14-3-1)47-50-48(52-49(51-47)42-29-33-15-5-7-17-36(33)38-18-8-9-19-39(38)42)40-21-11-23-44-46(40)45-37(20-10-22-43(45)53-44)34-27-26-31-25-24-30-12-4-6-16-35(30)41(31)28-34/h1-29H
InChIKeyVCJSBKTUBWLQBW-UHFFFAOYSA-N
XLogP13.05
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.79
LogP ≤ 513.05
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-(9-dibenzofuran-2-yldibenzofuran-1-yl)-4-phenanthren-3-yl-6-phenyl-1,3,5-triazine
CID 166743660
2-(9-dibenzofuran-2-yldibenzofuran-1-yl)-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine
CID 166743657
2-(8-dibenzofuran-1-yldibenzofuran-1-yl)-4-phenanthren-3-yl-6-phenyl-1,3,5-triazine
CID 166742506
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-(4-naphthalen-1-yldibenzofuran-1-yl)-4-phenanthren-3-yl-6-phenanthren-9-yl-1,3,5-triazine
CID 166742423
2-(6-dibenzofuran-1-ylnaphthalen-2-yl)-4,6-di(phenanthren-9-yl)-1,3,5-triazine
CID 166743635
2-(9-dibenzothiophen-2-yldibenzofuran-1-yl)-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine
CID 167007911
2,4-bis(4-dibenzofuran-1-ylphenyl)-6-phenanthren-9-yl-1,3,5-triazine
CID 139304153
2,4-di(dibenzofuran-1-yl)-6-phenanthren-3-yl-1,3,5-triazine
CID 165043779
2-dibenzofuran-1-yl-4-(7-phenylphenanthren-9-yl)-6-(4-phenylphenyl)-1,3,5-triazine;2-dibenzofuran-1-yl-4-(10-phenylphenanthren-2-yl)-6-(4-phenylphenyl)-1,3,5-triazine;2-dibenzofuran-1-yl-4-phenyl-6-(7-phenylphenanthren-2-yl)-1,3,5-triazine
CID 164965307
2-(8-dibenzofuran-4-yldibenzofuran-1-yl)-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine
CID 166742596
2-chrysen-3-yl-4-phenyl-6-[7-(4-phenylphenyl)naphtho[1,2-b][1]benzofuran-5-yl]-1,3,5-triazine
CID 176817888

Frequently Asked Questions

What is the IUPAC name of 2-phenanthren-9-yl-4-(9-phenanthren-3-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine?
The IUPAC name of 2-phenanthren-9-yl-4-(9-phenanthren-3-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine (CID 166742966) is 2-phenanthren-9-yl-4-(9-phenanthren-3-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine.
What is the SMILES notation for 2-phenanthren-9-yl-4-(9-phenanthren-3-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine?
The canonical SMILES for 2-phenanthren-9-yl-4-(9-phenanthren-3-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine is c1ccc(-c2nc(-c3cc4ccccc4c4ccccc34)nc(-c3cccc4oc5cccc(-c6ccc7ccc8ccccc8c7c6)c5c34)n2)cc1.
What is the InChIKey of 2-phenanthren-9-yl-4-(9-phenanthren-3-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine?
The InChIKey is VCJSBKTUBWLQBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H29N3O/c1-2-13-32(14-3-1)47-50-48(52-49(51-47)42-29-33-15-5-7-17-36(33)38-18-8-9-19-39(38)42)40-21-11-23-44-46(40)45-37(20-10-22-43(45)53-44)34-27-26-31-25-24-30-12-4-6-16-35(30)41(31)28-34/h1-29H.
What are the key properties of 2-phenanthren-9-yl-4-(9-phenanthren-3-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine?
2-phenanthren-9-yl-4-(9-phenanthren-3-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine has a molecular weight of 675.79 g/mol, XLogP of 13.05, 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-(9-phenanthren-3-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 166742966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).