6-[3-(9,10-dihydrophenanthren-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,3-dimethylquinoxaline

C45H33N5 — CID 131965734

IUPAC6-[3-(9,10-dihydrophenanthren-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,3-dimethylquinoxaline
SMILESCc1nc2ccc(-c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc(C4Cc5ccccc5-c5ccccc54)c3)cc2nc1C
InChIInChI=1S/C45H33N5/c1-28-29(2)47-42-27-32(21-22-41(42)46-28)34-23-35(40-26-33-17-9-10-18-37(33)38-19-11-12-20-39(38)40)25-36(24-34)45-49-43(30-13-5-3-6-14-30)48-44(50-45)31-15-7-4-8-16-31/h3-25,27,40H,26H2,1-2H3
InChIKeyCNUVAKCJQBQDHO-UHFFFAOYSA-N
MW643.79 g/mol
LogP10.45
Rot. Bonds5

About 6-[3-(9,10-dihydrophenanthren-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,3-dimethylquinoxaline

6-[3-(9,10-dihydrophenanthren-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,3-dimethylquinoxaline (PubChem CID 131965734) has the molecular formula C45H33N5 and a molecular weight of 643.79 g/mol. Its IUPAC name is 6-[3-(9,10-dihydrophenanthren-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,3-dimethylquinoxaline.

Molecular Properties

Compound Name6-[3-(9,10-dihydrophenanthren-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,3-dimethylquinoxaline
PubChem CID131965734
Molecular FormulaC45H33N5
Molecular Weight643.79 g/mol
Exact Mass643.27
IUPAC Name6-[3-(9,10-dihydrophenanthren-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,3-dimethylquinoxaline
SMILESCc1nc2ccc(-c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc(C4Cc5ccccc5-c5ccccc54)c3)cc2nc1C
InChIInChI=1S/C45H33N5/c1-28-29(2)47-42-27-32(21-22-41(42)46-28)34-23-35(40-26-33-17-9-10-18-37(33)38-19-11-12-20-39(38)40)25-36(24-34)45-49-43(30-13-5-3-6-14-30)48-44(50-45)31-15-7-4-8-16-31/h3-25,27,40H,26H2,1-2H3
InChIKeyCNUVAKCJQBQDHO-UHFFFAOYSA-N
XLogP10.45
TPSA64.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.79
LogP ≤ 510.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(9,10-dihydrophenanthren-9-yl)-5-(2,6-dimethyl-3-pyridinyl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 163666598
3-[3-[4-[4,6-bis(3,5-diphenylphenyl)pyrimidin-2-yl]phenyl]-5-[9-(3,5-diphenylphenyl)-9,10-dihydrophenanthren-3-yl]phenyl]-9-(3,5-diphenylphenyl)carbazole
CID 126728057
2-[3-[3-[9-dibenzofuran-2-yl-2-(9,10-dihydrophenanthren-9-yl)dibenzofuran-1-yl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 174364677
9-[4-[4-(9,10-dihydrophenanthren-9-yl)phenyl]phenyl]phenanthrene
CID 142066915
2-[3-(9H-fluoren-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 158076538
2-[3-(9,9-dimethylfluoren-2-yl)-5-(9H-fluoren-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;methane
CID 161494558
2-[3,5-bis(9,9-dimethylfluoren-2-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 126609528
2-[3-(9,9-dimethylfluoren-2-yl)-5-methylphenyl]-4,6-diphenyl-1,3,5-triazine
CID 145334226
3-bromo-9-(3-phenylphenyl)-9,10-dihydrophenanthrene
CID 126561097
2-(3,5-diphenylphenyl)-4-phenyl-6-[3-[3-(4-phenylphenyl)phenyl]phenyl]-1,3,5-triazine;2,4-diphenyl-6-[3-[3-(3-phenylphenyl)phenyl]phenyl]-1,3,5-triazine;2,4,6-tris[3-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 162144884
(9S)-3-(4-chlorophenyl)-9-phenyl-9,10-dihydrophenanthrene
CID 144785467
3-(9,9-dimethylfluoren-2-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzenethiol
CID 163751907

Frequently Asked Questions

What is the IUPAC name of 6-[3-(9,10-dihydrophenanthren-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,3-dimethylquinoxaline?
The IUPAC name of 6-[3-(9,10-dihydrophenanthren-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,3-dimethylquinoxaline (CID 131965734) is 6-[3-(9,10-dihydrophenanthren-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,3-dimethylquinoxaline.
What is the SMILES notation for 6-[3-(9,10-dihydrophenanthren-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,3-dimethylquinoxaline?
The canonical SMILES for 6-[3-(9,10-dihydrophenanthren-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,3-dimethylquinoxaline is Cc1nc2ccc(-c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc(C4Cc5ccccc5-c5ccccc54)c3)cc2nc1C.
What is the InChIKey of 6-[3-(9,10-dihydrophenanthren-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,3-dimethylquinoxaline?
The InChIKey is CNUVAKCJQBQDHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H33N5/c1-28-29(2)47-42-27-32(21-22-41(42)46-28)34-23-35(40-26-33-17-9-10-18-37(33)38-19-11-12-20-39(38)40)25-36(24-34)45-49-43(30-13-5-3-6-14-30)48-44(50-45)31-15-7-4-8-16-31/h3-25,27,40H,26H2,1-2H3.
What are the key properties of 6-[3-(9,10-dihydrophenanthren-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,3-dimethylquinoxaline?
6-[3-(9,10-dihydrophenanthren-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,3-dimethylquinoxaline has a molecular weight of 643.79 g/mol, XLogP of 10.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(9,10-dihydrophenanthren-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,3-dimethylquinoxaline is sourced from PubChem (CID 131965734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).