2-(9,9-dimethylfluoren-2-yl)-4-phenyl-6-picen-1-yl-1,3,5-triazine

C46H31N3 — CID 167087730

IUPAC2-(9,9-dimethylfluoren-2-yl)-4-phenyl-6-picen-1-yl-1,3,5-triazine
SMILESCC1(C)c2ccccc2-c2ccc(-c3nc(-c4ccccc4)nc(-c4cccc5ccc6c7ccc8ccccc8c7ccc6c45)n3)cc21
InChIInChI=1S/C46H31N3/c1-46(2)40-18-9-8-16-36(40)37-24-21-31(27-41(37)46)44-47-43(30-12-4-3-5-13-30)48-45(49-44)39-17-10-14-29-20-23-35-34-22-19-28-11-6-7-15-32(28)33(34)25-26-38(35)42(29)39/h3-27H,1-2H3
InChIKeyQEYRAIYGCSGTBG-UHFFFAOYSA-N
MW625.78 g/mol
LogP11.79
Rot. Bonds3

About 2-(9,9-dimethylfluoren-2-yl)-4-phenyl-6-picen-1-yl-1,3,5-triazine

2-(9,9-dimethylfluoren-2-yl)-4-phenyl-6-picen-1-yl-1,3,5-triazine (PubChem CID 167087730) has the molecular formula C46H31N3 and a molecular weight of 625.78 g/mol. Its IUPAC name is 2-(9,9-dimethylfluoren-2-yl)-4-phenyl-6-picen-1-yl-1,3,5-triazine.

Molecular Properties

Compound Name2-(9,9-dimethylfluoren-2-yl)-4-phenyl-6-picen-1-yl-1,3,5-triazine
PubChem CID167087730
Molecular FormulaC46H31N3
Molecular Weight625.78 g/mol
Exact Mass625.25
IUPAC Name2-(9,9-dimethylfluoren-2-yl)-4-phenyl-6-picen-1-yl-1,3,5-triazine
SMILESCC1(C)c2ccccc2-c2ccc(-c3nc(-c4ccccc4)nc(-c4cccc5ccc6c7ccc8ccccc8c7ccc6c45)n3)cc21
InChIInChI=1S/C46H31N3/c1-46(2)40-18-9-8-16-36(40)37-24-21-31(27-41(37)46)44-47-43(30-12-4-3-5-13-30)48-45(49-44)39-17-10-14-29-20-23-35-34-22-19-28-11-6-7-15-32(28)33(34)25-26-38(35)42(29)39/h3-27H,1-2H3
InChIKeyQEYRAIYGCSGTBG-UHFFFAOYSA-N
XLogP11.79
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.78
LogP ≤ 511.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(9,9-dimethylfluoren-2-yl)-4-phenyl-6-picen-1-yl-1,3,5-triazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chrysen-4-yl-4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazine;2-(4-chrysen-4-ylnaphthalen-1-yl)-4,6-dinaphthalen-2-yl-1,3,5-triazine;2-chrysen-4-yl-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine
CID 167686287
2-(9,9-dimethylfluoren-2-yl)-4-[3-(4-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaenyl)phenyl]-6-phenyl-1,3,5-triazine
CID 137393298
2-dibenzofuran-1-yl-4-[3-(6-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)phenyl]-6-phenyl-1,3,5-triazine;2-(9,9-dimethylfluoren-2-yl)-4-[3-(6-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)phenyl]-6-phenyl-1,3,5-triazine
CID 167675014
2-[10-(9,9-dimethylfluoren-2-yl)triphenylen-1-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 138600144
2-(9,9-dimethylfluoren-2-yl)-4-(4-naphthalen-1-ylphenyl)-6-phenyl-1,3,5-triazine
CID 162504612
2-(11,11-dimethylfluoreno[3,2-b][1]benzofuran-1-yl)-4-(17-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaenyl)-6-phenyl-1,3,5-triazine
CID 176587131
2-(9,9-dimethylfluoren-2-yl)-4-[4-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]phenyl]-6-phenyl-1,3,5-triazine
CID 137393281
2-dibenzofuran-1-yl-4-[3-(10-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)phenyl]-6-phenyl-1,3,5-triazine;2-(9,9-dimethylfluoren-2-yl)-4-[3-(7-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)phenyl]-6-phenyl-1,3,5-triazine;2-[3-(7-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)phenyl]-4-phenyl-6-(9,9,10,10-tetramethylphenanthren-2-yl)-1,3,5-triazine
CID 167639845
N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine;2,4,6-tris(9,9-dimethylfluoren-2-yl)-1,3,5-triazine
CID 161179044
2-(16,16-dimethyl-19-hexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaenyl)-4,6-diphenyl-1,3,5-triazine
CID 118472849
2,4-bis[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-6-phenyl-1,3,5-triazine
CID 118530501
2,4-bis(9,9-dimethylfluoren-2-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 59188587

Frequently Asked Questions

What is the IUPAC name of 2-(9,9-dimethylfluoren-2-yl)-4-phenyl-6-picen-1-yl-1,3,5-triazine?
The IUPAC name of 2-(9,9-dimethylfluoren-2-yl)-4-phenyl-6-picen-1-yl-1,3,5-triazine (CID 167087730) is 2-(9,9-dimethylfluoren-2-yl)-4-phenyl-6-picen-1-yl-1,3,5-triazine.
What is the SMILES notation for 2-(9,9-dimethylfluoren-2-yl)-4-phenyl-6-picen-1-yl-1,3,5-triazine?
The canonical SMILES for 2-(9,9-dimethylfluoren-2-yl)-4-phenyl-6-picen-1-yl-1,3,5-triazine is CC1(C)c2ccccc2-c2ccc(-c3nc(-c4ccccc4)nc(-c4cccc5ccc6c7ccc8ccccc8c7ccc6c45)n3)cc21.
What is the InChIKey of 2-(9,9-dimethylfluoren-2-yl)-4-phenyl-6-picen-1-yl-1,3,5-triazine?
The InChIKey is QEYRAIYGCSGTBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H31N3/c1-46(2)40-18-9-8-16-36(40)37-24-21-31(27-41(37)46)44-47-43(30-12-4-3-5-13-30)48-45(49-44)39-17-10-14-29-20-23-35-34-22-19-28-11-6-7-15-32(28)33(34)25-26-38(35)42(29)39/h3-27H,1-2H3.
What are the key properties of 2-(9,9-dimethylfluoren-2-yl)-4-phenyl-6-picen-1-yl-1,3,5-triazine?
2-(9,9-dimethylfluoren-2-yl)-4-phenyl-6-picen-1-yl-1,3,5-triazine has a molecular weight of 625.78 g/mol, XLogP of 11.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9,9-dimethylfluoren-2-yl)-4-phenyl-6-picen-1-yl-1,3,5-triazine is sourced from PubChem (CID 167087730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).