2-[2-(8,8-dimethylindeno[1,2-a]oxanthren-4-yl)phenyl]-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine

C50H33N3O2 — CID 142560925

IUPAC2-[2-(8,8-dimethylindeno[1,2-a]oxanthren-4-yl)phenyl]-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine
SMILESCC1(C)c2ccccc2-c2c1ccc1c2Oc2cccc(-c3ccccc3-c3nc(-c4ccccc4)nc(-c4ccc5c(ccc6ccccc65)c4)n3)c2O1
InChIInChI=1S/C50H33N3O2/c1-50(2)40-21-11-10-19-39(40)44-41(50)27-28-43-46(44)55-42-22-12-20-37(45(42)54-43)36-17-8-9-18-38(36)49-52-47(31-14-4-3-5-15-31)51-48(53-49)33-25-26-35-32(29-33)24-23-30-13-6-7-16-34(30)35/h3-29H,1-2H3
InChIKeyPDGJYSFFSGLHKK-UHFFFAOYSA-N
MW707.83 g/mol
LogP13.05
Rot. Bonds4

About 2-[2-(8,8-dimethylindeno[1,2-a]oxanthren-4-yl)phenyl]-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine

2-[2-(8,8-dimethylindeno[1,2-a]oxanthren-4-yl)phenyl]-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine (PubChem CID 142560925) has the molecular formula C50H33N3O2 and a molecular weight of 707.83 g/mol. Its IUPAC name is 2-[2-(8,8-dimethylindeno[1,2-a]oxanthren-4-yl)phenyl]-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[2-(8,8-dimethylindeno[1,2-a]oxanthren-4-yl)phenyl]-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine
PubChem CID142560925
Molecular FormulaC50H33N3O2
Molecular Weight707.83 g/mol
Exact Mass707.26
IUPAC Name2-[2-(8,8-dimethylindeno[1,2-a]oxanthren-4-yl)phenyl]-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine
SMILESCC1(C)c2ccccc2-c2c1ccc1c2Oc2cccc(-c3ccccc3-c3nc(-c4ccccc4)nc(-c4ccc5c(ccc6ccccc65)c4)n3)c2O1
InChIInChI=1S/C50H33N3O2/c1-50(2)40-21-11-10-19-39(40)44-41(50)27-28-43-46(44)55-42-22-12-20-37(45(42)54-43)36-17-8-9-18-38(36)49-52-47(31-14-4-3-5-15-31)51-48(53-49)33-25-26-35-32(29-33)24-23-30-13-6-7-16-34(30)35/h3-29H,1-2H3
InChIKeyPDGJYSFFSGLHKK-UHFFFAOYSA-N
XLogP13.05
TPSA57.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.83
LogP ≤ 513.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(8,8-dimethylindeno[1,2-a]oxanthren-4-yl)phenyl]-4-phenyl-6-triphenylen-2-yl-1,3,5-triazine
CID 138575338
4-[2-(8,8-dimethylindeno[1,2-a]oxanthren-4-yl)phenyl]-6-phenanthren-2-yl-2-phenylpyrimidine
CID 138576184
2-[2-(8,8-dimethylindeno[1,2-a]oxanthren-4-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 138576210
2-[4-(8,8-dimethylindeno[1,2-a]oxanthren-4-yl)phenyl]-4-phenyl-6-(4-phenylnaphthalen-1-yl)-1,3,5-triazine
CID 138575300
2-(8,8-dimethylindeno[1,2-a]oxanthren-1-yl)-4-naphthalen-1-yl-6-phenyl-1,3,5-triazine
CID 138576172
2-[4-(8,8-dimethylindeno[1,2-a]oxanthren-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 138576199
2-cyclohexa-2,4-dien-1-yl-4-[4-(8,8-dimethylindeno[1,2-a]oxanthren-4-yl)phenyl]-6-phenanthren-2-yl-1,3,5-triazine
CID 138575327
2-[3-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)phenyl]-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine
CID 138573858
4-[2-(8,8-dimethylindeno[1,2-a]oxanthren-4-yl)phenyl]-2-phenyl-6-(2-phenylphenyl)pyrimidine
CID 138575587
9-[4-[4-[2-(8,8-dimethylindeno[1,2-a]oxanthren-1-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazole
CID 138575389
2-(4-dibenzofuran-4-ylphenyl)-4-[2-(8,8-dimethylindeno[1,2-a]oxanthren-1-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 138575396
2-[4-(8,8-dimethylindeno[1,2-a]oxanthren-1-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 138574909

Frequently Asked Questions

What is the IUPAC name of 2-[2-(8,8-dimethylindeno[1,2-a]oxanthren-4-yl)phenyl]-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine?
The IUPAC name of 2-[2-(8,8-dimethylindeno[1,2-a]oxanthren-4-yl)phenyl]-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine (CID 142560925) is 2-[2-(8,8-dimethylindeno[1,2-a]oxanthren-4-yl)phenyl]-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine.
What is the SMILES notation for 2-[2-(8,8-dimethylindeno[1,2-a]oxanthren-4-yl)phenyl]-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine?
The canonical SMILES for 2-[2-(8,8-dimethylindeno[1,2-a]oxanthren-4-yl)phenyl]-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine is CC1(C)c2ccccc2-c2c1ccc1c2Oc2cccc(-c3ccccc3-c3nc(-c4ccccc4)nc(-c4ccc5c(ccc6ccccc65)c4)n3)c2O1.
What is the InChIKey of 2-[2-(8,8-dimethylindeno[1,2-a]oxanthren-4-yl)phenyl]-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine?
The InChIKey is PDGJYSFFSGLHKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H33N3O2/c1-50(2)40-21-11-10-19-39(40)44-41(50)27-28-43-46(44)55-42-22-12-20-37(45(42)54-43)36-17-8-9-18-38(36)49-52-47(31-14-4-3-5-15-31)51-48(53-49)33-25-26-35-32(29-33)24-23-30-13-6-7-16-34(30)35/h3-29H,1-2H3.
What are the key properties of 2-[2-(8,8-dimethylindeno[1,2-a]oxanthren-4-yl)phenyl]-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine?
2-[2-(8,8-dimethylindeno[1,2-a]oxanthren-4-yl)phenyl]-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine has a molecular weight of 707.83 g/mol, XLogP of 13.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(8,8-dimethylindeno[1,2-a]oxanthren-4-yl)phenyl]-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 142560925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).