2-[3-[10-(9,9-dimethyl-1,2-dihydrofluoren-2-yl)triphenylen-1-yl]phenyl]-4,6-diphenyl-1,4-dihydro-1,3,5-triazine

C54H41N3 — CID 155198150

IUPAC2-[3-[10-(9,9-dimethyl-1,2-dihydrofluoren-2-yl)triphenylen-1-yl]phenyl]-4,6-diphenyl-1,4-dihydro-1,3,5-triazine
SMILESCC1(C)C2=C(C=CC(c3ccc4c(c3)c3ccccc3c3cccc(-c5cccc(C6=NC(c7ccccc7)N=C(c7ccccc7)N6)c5)c34)C2)c2ccccc21
InChIInChI=1S/C54H41N3/c1-54(2)48-26-12-11-23-43(48)44-29-27-37(33-49(44)54)36-28-30-46-47(32-36)42-22-10-9-21-41(42)45-25-14-24-40(50(45)46)38-19-13-20-39(31-38)53-56-51(34-15-5-3-6-16-34)55-52(57-53)35-17-7-4-8-18-35/h3-32,37,51H,33H2,1-2H3,(H,55,56,57)
InChIKeyCOILSDGWNYQNLT-UHFFFAOYSA-N
MW731.94 g/mol
LogP13.10
Rot. Bonds5

About 2-[3-[10-(9,9-dimethyl-1,2-dihydrofluoren-2-yl)triphenylen-1-yl]phenyl]-4,6-diphenyl-1,4-dihydro-1,3,5-triazine

2-[3-[10-(9,9-dimethyl-1,2-dihydrofluoren-2-yl)triphenylen-1-yl]phenyl]-4,6-diphenyl-1,4-dihydro-1,3,5-triazine (PubChem CID 155198150) has the molecular formula C54H41N3 and a molecular weight of 731.94 g/mol. Its IUPAC name is 2-[3-[10-(9,9-dimethyl-1,2-dihydrofluoren-2-yl)triphenylen-1-yl]phenyl]-4,6-diphenyl-1,4-dihydro-1,3,5-triazine.

Molecular Properties

Compound Name2-[3-[10-(9,9-dimethyl-1,2-dihydrofluoren-2-yl)triphenylen-1-yl]phenyl]-4,6-diphenyl-1,4-dihydro-1,3,5-triazine
PubChem CID155198150
Molecular FormulaC54H41N3
Molecular Weight731.94 g/mol
Exact Mass731.33
IUPAC Name2-[3-[10-(9,9-dimethyl-1,2-dihydrofluoren-2-yl)triphenylen-1-yl]phenyl]-4,6-diphenyl-1,4-dihydro-1,3,5-triazine
SMILESCC1(C)C2=C(C=CC(c3ccc4c(c3)c3ccccc3c3cccc(-c5cccc(C6=NC(c7ccccc7)N=C(c7ccccc7)N6)c5)c34)C2)c2ccccc21
InChIInChI=1S/C54H41N3/c1-54(2)48-26-12-11-23-43(48)44-29-27-37(33-49(44)54)36-28-30-46-47(32-36)42-22-10-9-21-41(42)45-25-14-24-40(50(45)46)38-19-13-20-39(31-38)53-56-51(34-15-5-3-6-16-34)55-52(57-53)35-17-7-4-8-18-35/h3-32,37,51H,33H2,1-2H3,(H,55,56,57)
InChIKeyCOILSDGWNYQNLT-UHFFFAOYSA-N
XLogP13.10
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.94
LogP ≤ 513.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(9,9-diphenylfluoren-3-yl)phenyl]-6-phenyl-4-triphenylen-2-yl-1,4-dihydro-1,3,5-triazine
CID 174294989
2-[5-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)naphthalen-1-yl]-4,6-diphenyl-1,4-dihydro-1,3,5-triazine
CID 146495104
2-(6-naphthalen-1-ylnaphthalen-2-yl)-4,6-diphenyl-1,4-dihydro-1,3,5-triazine
CID 170179928
5-[2-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)phenyl]-7,7-dimethylindeno[2,1-b]carbazole
CID 166961031
2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)-4-phenyl-6-(3-phenylphenyl)-1,4-dihydro-1,3,5-triazine
CID 142504632
2-chrysen-3-yl-5-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)-1,2-dihydro-[1]benzofuro[2,3-b]pyridine
CID 166801326
2-(11,11-dimethylbenzo[b]fluoren-5-yl)-6-phenyl-4-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazine
CID 167196177
5-[4-[2-(9,9-dimethylfluoren-4-yl)-6-(3-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]phenyl]phenanthridin-6-one
CID 126543775
2-(2-bromophenyl)-4,6-diphenyl-1,4-dihydro-1,3,5-triazine
CID 126727956
2-(9,9-dimethyl-7,8-dihydrofluoren-2-yl)-4-(9,9-dimethylfluoren-2-yl)-6-naphthalen-2-yl-1,4-dihydro-1,3,5-triazine
CID 146359376
1-[4-[9,9-dimethyl-7-(4-pyren-2-ylphenyl)-7,8-dihydrofluoren-2-yl]phenyl]pyrene
CID 143159150
2-phenyl-4-(4-phenylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,4-dihydro-1,3,5-triazine
CID 152940475

Frequently Asked Questions

What is the IUPAC name of 2-[3-[10-(9,9-dimethyl-1,2-dihydrofluoren-2-yl)triphenylen-1-yl]phenyl]-4,6-diphenyl-1,4-dihydro-1,3,5-triazine?
The IUPAC name of 2-[3-[10-(9,9-dimethyl-1,2-dihydrofluoren-2-yl)triphenylen-1-yl]phenyl]-4,6-diphenyl-1,4-dihydro-1,3,5-triazine (CID 155198150) is 2-[3-[10-(9,9-dimethyl-1,2-dihydrofluoren-2-yl)triphenylen-1-yl]phenyl]-4,6-diphenyl-1,4-dihydro-1,3,5-triazine.
What is the SMILES notation for 2-[3-[10-(9,9-dimethyl-1,2-dihydrofluoren-2-yl)triphenylen-1-yl]phenyl]-4,6-diphenyl-1,4-dihydro-1,3,5-triazine?
The canonical SMILES for 2-[3-[10-(9,9-dimethyl-1,2-dihydrofluoren-2-yl)triphenylen-1-yl]phenyl]-4,6-diphenyl-1,4-dihydro-1,3,5-triazine is CC1(C)C2=C(C=CC(c3ccc4c(c3)c3ccccc3c3cccc(-c5cccc(C6=NC(c7ccccc7)N=C(c7ccccc7)N6)c5)c34)C2)c2ccccc21.
What is the InChIKey of 2-[3-[10-(9,9-dimethyl-1,2-dihydrofluoren-2-yl)triphenylen-1-yl]phenyl]-4,6-diphenyl-1,4-dihydro-1,3,5-triazine?
The InChIKey is COILSDGWNYQNLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H41N3/c1-54(2)48-26-12-11-23-43(48)44-29-27-37(33-49(44)54)36-28-30-46-47(32-36)42-22-10-9-21-41(42)45-25-14-24-40(50(45)46)38-19-13-20-39(31-38)53-56-51(34-15-5-3-6-16-34)55-52(57-53)35-17-7-4-8-18-35/h3-32,37,51H,33H2,1-2H3,(H,55,56,57).
What are the key properties of 2-[3-[10-(9,9-dimethyl-1,2-dihydrofluoren-2-yl)triphenylen-1-yl]phenyl]-4,6-diphenyl-1,4-dihydro-1,3,5-triazine?
2-[3-[10-(9,9-dimethyl-1,2-dihydrofluoren-2-yl)triphenylen-1-yl]phenyl]-4,6-diphenyl-1,4-dihydro-1,3,5-triazine has a molecular weight of 731.94 g/mol, XLogP of 13.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[10-(9,9-dimethyl-1,2-dihydrofluoren-2-yl)triphenylen-1-yl]phenyl]-4,6-diphenyl-1,4-dihydro-1,3,5-triazine is sourced from PubChem (CID 155198150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).