2-(9,9-dimethyl-7-pyren-1-ylfluoren-1-yl)-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine

C52H35N3 — CID 166751802

IUPAC2-(9,9-dimethyl-7-pyren-1-ylfluoren-1-yl)-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine
SMILESCC1(C)c2cc(-c3ccc4ccc5cccc6ccc3c4c56)ccc2-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccccc4-c4ccccc4)n3)c21
InChIInChI=1S/C52H35N3/c1-52(2)45-31-37(39-28-25-35-24-23-33-17-11-18-34-26-30-41(39)47(35)46(33)34)27-29-40(45)42-21-12-22-44(48(42)52)51-54-49(36-15-7-4-8-16-36)53-50(55-51)43-20-10-9-19-38(43)32-13-5-3-6-14-32/h3-31H,1-2H3
InChIKeyJDDFAAUXUAJITI-UHFFFAOYSA-N
MW701.87 g/mol
LogP13.41
Rot. Bonds5

About 2-(9,9-dimethyl-7-pyren-1-ylfluoren-1-yl)-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine

2-(9,9-dimethyl-7-pyren-1-ylfluoren-1-yl)-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine (PubChem CID 166751802) has the molecular formula C52H35N3 and a molecular weight of 701.87 g/mol. Its IUPAC name is 2-(9,9-dimethyl-7-pyren-1-ylfluoren-1-yl)-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-(9,9-dimethyl-7-pyren-1-ylfluoren-1-yl)-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine
PubChem CID166751802
Molecular FormulaC52H35N3
Molecular Weight701.87 g/mol
Exact Mass701.28
IUPAC Name2-(9,9-dimethyl-7-pyren-1-ylfluoren-1-yl)-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine
SMILESCC1(C)c2cc(-c3ccc4ccc5cccc6ccc3c4c56)ccc2-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccccc4-c4ccccc4)n3)c21
InChIInChI=1S/C52H35N3/c1-52(2)45-31-37(39-28-25-35-24-23-33-17-11-18-34-26-30-41(39)47(35)46(33)34)27-29-40(45)42-21-12-22-44(48(42)52)51-54-49(36-15-7-4-8-16-36)53-50(55-51)43-20-10-9-19-38(43)32-13-5-3-6-14-32/h3-31H,1-2H3
InChIKeyJDDFAAUXUAJITI-UHFFFAOYSA-N
XLogP13.41
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.87
LogP ≤ 513.41
H-Bond Donors ≤ 50
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-(9,9-diphenyl-7-pyren-1-ylfluoren-2-yl)-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine
CID 166751806
1-[9,9-dimethyl-7-(4-pyren-1-ylphenyl)fluoren-2-yl]-6-phenylpyrene
CID 156656858
1-[3-(9,9-dimethyl-7-pyren-1-ylfluoren-2-yl)phenyl]pyrene;1-[4-(9,9-dimethyl-7-pyren-1-ylfluoren-2-yl)phenyl]pyrene;1-[3-[3-phenyl-5-(3-pyren-1-ylphenyl)phenyl]phenyl]pyrene;1-[4-[3-phenyl-5-(4-pyren-1-ylphenyl)phenyl]phenyl]pyrene;1-[3-phenyl-5-(4-pyren-1-ylphenyl)phenyl]pyrene;1-[3-[4-(3-pyren-1-ylphenyl)phenyl]phenyl]pyrene;1-[3-[4-(4-pyren-1-ylphenyl)phenyl]phenyl]pyrene;1-(3-pyren-1-ylphenyl)pyrene
CID 158441814
2-[2-(16,16-dimethyl-20-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)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 118921002
1-[7-[7-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]pyrene
CID 123435588
2-[5-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-4,6-bis(2-phenylphenyl)-1,3,5-triazine;2-[8-(9,9-dimethylfluoren-1-yl)-9,9-dimethylfluoren-2-yl]-4,6-bis(2-phenylphenyl)-1,3,5-triazine;2-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-4,6-dinaphthalen-1-yl-1,3,5-triazine
CID 160631923
1-[4-[9,9-dimethyl-7-(6-phenylpyren-1-yl)fluoren-2-yl]phenyl]-6-phenylpyrene
CID 156656915
2-[4-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]-4,6-bis(2-phenylphenyl)-1,3,5-triazine
CID 118427220
4-[4-(11,11-dimethylbenzo[a]fluoren-9-yl)naphthalen-1-yl]-6-naphthalen-1-yl-2-phenylpyrimidine
CID 168779418
2-(4-phenylnaphthalen-1-yl)-4-(2-phenylphenyl)-6-(4-pyren-1-ylnaphthalen-1-yl)-1,3,5-triazine
CID 176632742
2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-(4-pyren-1-ylphenyl)-6-(3-pyridin-3-ylphenyl)-1,3,5-triazine
CID 130264881
4-[4-[3-(11,11-dimethylbenzo[h]fluoren-1-yl)phenyl]naphthalen-1-yl]-2-phenyl-6-(2-phenylphenyl)pyrimidine
CID 168778444

Frequently Asked Questions

What is the IUPAC name of 2-(9,9-dimethyl-7-pyren-1-ylfluoren-1-yl)-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine?
The IUPAC name of 2-(9,9-dimethyl-7-pyren-1-ylfluoren-1-yl)-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine (CID 166751802) is 2-(9,9-dimethyl-7-pyren-1-ylfluoren-1-yl)-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine.
What is the SMILES notation for 2-(9,9-dimethyl-7-pyren-1-ylfluoren-1-yl)-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine?
The canonical SMILES for 2-(9,9-dimethyl-7-pyren-1-ylfluoren-1-yl)-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine is CC1(C)c2cc(-c3ccc4ccc5cccc6ccc3c4c56)ccc2-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccccc4-c4ccccc4)n3)c21.
What is the InChIKey of 2-(9,9-dimethyl-7-pyren-1-ylfluoren-1-yl)-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine?
The InChIKey is JDDFAAUXUAJITI-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H35N3/c1-52(2)45-31-37(39-28-25-35-24-23-33-17-11-18-34-26-30-41(39)47(35)46(33)34)27-29-40(45)42-21-12-22-44(48(42)52)51-54-49(36-15-7-4-8-16-36)53-50(55-51)43-20-10-9-19-38(43)32-13-5-3-6-14-32/h3-31H,1-2H3.
What are the key properties of 2-(9,9-dimethyl-7-pyren-1-ylfluoren-1-yl)-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine?
2-(9,9-dimethyl-7-pyren-1-ylfluoren-1-yl)-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine has a molecular weight of 701.87 g/mol, XLogP of 13.41, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9,9-dimethyl-7-pyren-1-ylfluoren-1-yl)-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 166751802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).