2-dibenzofuran-4-yl-3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenanthro[9,10-d]imidazole

C48H29N5O — CID 126500681

IUPAC2-dibenzofuran-4-yl-3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenanthro[9,10-d]imidazole
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-n4c(-c5cccc6c5oc5ccccc56)nc5c6ccccc6c6ccccc6c54)c3)n2)cc1
InChIInChI=1S/C48H29N5O/c1-3-15-30(16-4-1)45-50-46(31-17-5-2-6-18-31)52-47(51-45)32-19-13-20-33(29-32)53-43-38-25-10-8-22-35(38)34-21-7-9-24-37(34)42(43)49-48(53)40-27-14-26-39-36-23-11-12-28-41(36)54-44(39)40/h1-29H
InChIKeyQUKRRGPZEJOKIF-UHFFFAOYSA-N
MW691.79 g/mol
LogP12.08
Rot. Bonds5

About 2-dibenzofuran-4-yl-3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenanthro[9,10-d]imidazole

2-dibenzofuran-4-yl-3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenanthro[9,10-d]imidazole (PubChem CID 126500681) has the molecular formula C48H29N5O and a molecular weight of 691.79 g/mol. Its IUPAC name is 2-dibenzofuran-4-yl-3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenanthro[9,10-d]imidazole.

Molecular Properties

Compound Name2-dibenzofuran-4-yl-3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenanthro[9,10-d]imidazole
PubChem CID126500681
Molecular FormulaC48H29N5O
Molecular Weight691.79 g/mol
Exact Mass691.24
IUPAC Name2-dibenzofuran-4-yl-3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenanthro[9,10-d]imidazole
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-n4c(-c5cccc6c5oc5ccccc56)nc5c6ccccc6c6ccccc6c54)c3)n2)cc1
InChIInChI=1S/C48H29N5O/c1-3-15-30(16-4-1)45-50-46(31-17-5-2-6-18-31)52-47(51-45)32-19-13-20-33(29-32)53-43-38-25-10-8-22-35(38)34-21-7-9-24-37(34)42(43)49-48(53)40-27-14-26-39-36-23-11-12-28-41(36)54-44(39)40/h1-29H
InChIKeyQUKRRGPZEJOKIF-UHFFFAOYSA-N
XLogP12.08
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.79
LogP ≤ 512.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenylphenanthro[9,10-d]imidazole
CID 126494792
1-dibenzofuran-4-yl-9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 130191498
3-(3-dibenzofuran-2-ylphenyl)-2-naphthalen-1-ylphenanthro[9,10-d]imidazole
CID 126500735
3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-pyridin-2-ylphenanthro[9,10-d]imidazole
CID 126500675
12-[3-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
CID 166916170
3-carbazol-9-yl-9-[3-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 147108476
6-carbazol-9-yl-1-(3-dibenzofuran-4-ylphenyl)-9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole;ethane
CID 142568378
5-[3-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-7-phenylindolo[2,3-b]carbazole
CID 169014926
1-(3-dibenzofuran-4-yl-5-phenylphenyl)-9-[3-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazole
CID 142569274
1-(3-dibenzofuran-4-ylphenyl)-9-[3-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazole;ethane
CID 142568284
12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-[1]benzofuro[2,3-a]carbazole
CID 126580447
9-[3-[4-dibenzofuran-4-yl-6-[4-(8-phenylnaphthalen-1-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]carbazole
CID 177283311

Frequently Asked Questions

What is the IUPAC name of 2-dibenzofuran-4-yl-3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenanthro[9,10-d]imidazole?
The IUPAC name of 2-dibenzofuran-4-yl-3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenanthro[9,10-d]imidazole (CID 126500681) is 2-dibenzofuran-4-yl-3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenanthro[9,10-d]imidazole.
What is the SMILES notation for 2-dibenzofuran-4-yl-3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenanthro[9,10-d]imidazole?
The canonical SMILES for 2-dibenzofuran-4-yl-3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenanthro[9,10-d]imidazole is c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-n4c(-c5cccc6c5oc5ccccc56)nc5c6ccccc6c6ccccc6c54)c3)n2)cc1.
What is the InChIKey of 2-dibenzofuran-4-yl-3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenanthro[9,10-d]imidazole?
The InChIKey is QUKRRGPZEJOKIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H29N5O/c1-3-15-30(16-4-1)45-50-46(31-17-5-2-6-18-31)52-47(51-45)32-19-13-20-33(29-32)53-43-38-25-10-8-22-35(38)34-21-7-9-24-37(34)42(43)49-48(53)40-27-14-26-39-36-23-11-12-28-41(36)54-44(39)40/h1-29H.
What are the key properties of 2-dibenzofuran-4-yl-3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenanthro[9,10-d]imidazole?
2-dibenzofuran-4-yl-3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenanthro[9,10-d]imidazole has a molecular weight of 691.79 g/mol, XLogP of 12.08, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dibenzofuran-4-yl-3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenanthro[9,10-d]imidazole is sourced from PubChem (CID 126500681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).