2-[3-[9,10-bis(ethenyl)phenanthren-4-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]quinoline

C48H32N4 — CID 144775524

IUPAC2-[3-[9,10-bis(ethenyl)phenanthren-4-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]quinoline
SMILESC=Cc1c(C=C)c2cccc(-c3cc(-c4ccc5ccccc5n4)cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)c2c2ccccc12
InChIInChI=1S/C48H32N4/c1-3-37-38(4-2)41-24-15-23-39(45(41)42-22-13-12-21-40(37)42)34-28-35(44-27-26-31-16-11-14-25-43(31)49-44)30-36(29-34)48-51-46(32-17-7-5-8-18-32)50-47(52-48)33-19-9-6-10-20-33/h3-30H,1-2H2
InChIKeyWMAPFWLEIPFGMS-UHFFFAOYSA-N
MW664.81 g/mol
LogP12.35
Rot. Bonds7

About 2-[3-[9,10-bis(ethenyl)phenanthren-4-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]quinoline

2-[3-[9,10-bis(ethenyl)phenanthren-4-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]quinoline (PubChem CID 144775524) has the molecular formula C48H32N4 and a molecular weight of 664.81 g/mol. Its IUPAC name is 2-[3-[9,10-bis(ethenyl)phenanthren-4-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]quinoline.

Molecular Properties

Compound Name2-[3-[9,10-bis(ethenyl)phenanthren-4-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]quinoline
PubChem CID144775524
Molecular FormulaC48H32N4
Molecular Weight664.81 g/mol
Exact Mass664.26
IUPAC Name2-[3-[9,10-bis(ethenyl)phenanthren-4-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]quinoline
SMILESC=Cc1c(C=C)c2cccc(-c3cc(-c4ccc5ccccc5n4)cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)c2c2ccccc12
InChIInChI=1S/C48H32N4/c1-3-37-38(4-2)41-24-15-23-39(45(41)42-22-13-12-21-40(37)42)34-28-35(44-27-26-31-16-11-14-25-43(31)49-44)30-36(29-34)48-51-46(32-17-7-5-8-18-32)50-47(52-48)33-19-9-6-10-20-33/h3-30H,1-2H2
InChIKeyWMAPFWLEIPFGMS-UHFFFAOYSA-N
XLogP12.35
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.81
LogP ≤ 512.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[9,10-bis(ethenyl)phenanthren-4-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]isoquinoline
CID 144775626
4-[3-[3-[9,10-bis(ethenyl)phenanthren-4-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]isoquinoline
CID 144775685
2-[3-[3-(6-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22-tridecaenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 167412455
2-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]quinoline
CID 176588455
2-[3-(2-phenylphenyl)phenyl]quinoline
CID 68954156
2-[4-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]quinoline
CID 129265578
2,4-diphenyl-6-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3,5-triazine;2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]quinoline
CID 160919258
2-[3-[4,6-bis(3-naphthalen-2-ylphenyl)-1,3,5-triazin-2-yl]-5-quinolin-2-ylphenyl]quinoline
CID 118582380
2-[6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-pyridinyl]quinoline
CID 170652153
2-[4-[4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]naphthalen-1-yl]-6-phenylpyrimidin-2-yl]quinoline
CID 170000157
2-[4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]phenyl]quinoline
CID 163580996
6-[4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]-10-phenylphenanthridine
CID 146548430

Frequently Asked Questions

What is the IUPAC name of 2-[3-[9,10-bis(ethenyl)phenanthren-4-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]quinoline?
The IUPAC name of 2-[3-[9,10-bis(ethenyl)phenanthren-4-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]quinoline (CID 144775524) is 2-[3-[9,10-bis(ethenyl)phenanthren-4-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]quinoline.
What is the SMILES notation for 2-[3-[9,10-bis(ethenyl)phenanthren-4-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]quinoline?
The canonical SMILES for 2-[3-[9,10-bis(ethenyl)phenanthren-4-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]quinoline is C=Cc1c(C=C)c2cccc(-c3cc(-c4ccc5ccccc5n4)cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)c2c2ccccc12.
What is the InChIKey of 2-[3-[9,10-bis(ethenyl)phenanthren-4-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]quinoline?
The InChIKey is WMAPFWLEIPFGMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H32N4/c1-3-37-38(4-2)41-24-15-23-39(45(41)42-22-13-12-21-40(37)42)34-28-35(44-27-26-31-16-11-14-25-43(31)49-44)30-36(29-34)48-51-46(32-17-7-5-8-18-32)50-47(52-48)33-19-9-6-10-20-33/h3-30H,1-2H2.
What are the key properties of 2-[3-[9,10-bis(ethenyl)phenanthren-4-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]quinoline?
2-[3-[9,10-bis(ethenyl)phenanthren-4-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]quinoline has a molecular weight of 664.81 g/mol, XLogP of 12.35, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[9,10-bis(ethenyl)phenanthren-4-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]quinoline is sourced from PubChem (CID 144775524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).