2-[4-(5-bromo-9,9,10,10-tetramethylanthracen-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine

C39H32BrN3 — CID 163806857

IUPAC2-[4-(5-bromo-9,9,10,10-tetramethylanthracen-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
SMILESCC1(C)c2cccc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)c2C(C)(C)c2cccc(Br)c21
InChIInChI=1S/C39H32BrN3/c1-38(2)31-19-12-20-32(40)34(31)39(3,4)30-18-11-17-29(33(30)38)25-21-23-28(24-22-25)37-42-35(26-13-7-5-8-14-26)41-36(43-37)27-15-9-6-10-16-27/h5-24H,1-4H3
InChIKeyNJTBCOFSJJQDMQ-UHFFFAOYSA-N
MW622.61 g/mol
LogP10.27
Rot. Bonds4

About 2-[4-(5-bromo-9,9,10,10-tetramethylanthracen-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine

2-[4-(5-bromo-9,9,10,10-tetramethylanthracen-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 163806857) has the molecular formula C39H32BrN3 and a molecular weight of 622.61 g/mol. Its IUPAC name is 2-[4-(5-bromo-9,9,10,10-tetramethylanthracen-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[4-(5-bromo-9,9,10,10-tetramethylanthracen-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
PubChem CID163806857
Molecular FormulaC39H32BrN3
Molecular Weight622.61 g/mol
Exact Mass621.18
IUPAC Name2-[4-(5-bromo-9,9,10,10-tetramethylanthracen-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
SMILESCC1(C)c2cccc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)c2C(C)(C)c2cccc(Br)c21
InChIInChI=1S/C39H32BrN3/c1-38(2)31-19-12-20-32(40)34(31)39(3,4)30-18-11-17-29(33(30)38)25-21-23-28(24-22-25)37-42-35(26-13-7-5-8-14-26)41-36(43-37)27-15-9-6-10-16-27/h5-24H,1-4H3
InChIKeyNJTBCOFSJJQDMQ-UHFFFAOYSA-N
XLogP10.27
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.61
LogP ≤ 510.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[4-(5-bromo-9,9,10,10-tetramethylanthracen-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine with MolForge

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Related Compounds

2-phenyl-4-(3-phenylphenyl)-6-[4-(9,9,10,10-tetramethylanthracen-1-yl)phenyl]-1,3,5-triazine
CID 171748927
2-[3-(9,9-dimethylfluoren-1-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 129150867
2-[4-(9,9-dimethylfluoren-4-yl)phenyl]-4-(3,4-diphenylphenyl)-6-phenyl-1,3,5-triazine
CID 175619642
2-phenyl-4-(4-phenylphenyl)-6-[4-(6,6,12,12-tetramethylindeno[1,2-b]fluoren-4-yl)phenyl]-1,3,5-triazine
CID 166901559
2-[4-(9,9-dimethylfluoren-4-yl)phenyl]-4-(4-phenylphenyl)-6-pyridin-3-yl-1,3,5-triazine
CID 146632776
2-(2-bromophenyl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 155151393
2-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 153302560
2-[3,5-bis(9,9-dimethylfluoren-4-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 129150850
2-[4-(11,11-dimethylbenzo[a]fluoren-6-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 165152188
2-[3-[4-(9,9-dimethylfluoren-3-yl)-2-phenylphenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 174327334
2,4-bis[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-6-phenyl-1,3,5-triazine
CID 118530501
2-[4-(9,9-dimethylfluoren-2-yl)-3-phenylphenyl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 146187818

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-bromo-9,9,10,10-tetramethylanthracen-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?
The IUPAC name of 2-[4-(5-bromo-9,9,10,10-tetramethylanthracen-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine (CID 163806857) is 2-[4-(5-bromo-9,9,10,10-tetramethylanthracen-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine.
What is the SMILES notation for 2-[4-(5-bromo-9,9,10,10-tetramethylanthracen-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?
The canonical SMILES for 2-[4-(5-bromo-9,9,10,10-tetramethylanthracen-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine is CC1(C)c2cccc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)c2C(C)(C)c2cccc(Br)c21.
What is the InChIKey of 2-[4-(5-bromo-9,9,10,10-tetramethylanthracen-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?
The InChIKey is NJTBCOFSJJQDMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H32BrN3/c1-38(2)31-19-12-20-32(40)34(31)39(3,4)30-18-11-17-29(33(30)38)25-21-23-28(24-22-25)37-42-35(26-13-7-5-8-14-26)41-36(43-37)27-15-9-6-10-16-27/h5-24H,1-4H3.
What are the key properties of 2-[4-(5-bromo-9,9,10,10-tetramethylanthracen-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?
2-[4-(5-bromo-9,9,10,10-tetramethylanthracen-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 622.61 g/mol, XLogP of 10.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-bromo-9,9,10,10-tetramethylanthracen-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 163806857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).