3-[3-(1,8a-dihydroquinolin-3-yl)-5-[3,5-di(fluoranthen-3-yl)phenyl]phenyl]-1,2-dihydroquinoline

C62H40N2 — CID 126746552

IUPAC3-[3-(1,8a-dihydroquinolin-3-yl)-5-[3,5-di(fluoranthen-3-yl)phenyl]phenyl]-1,2-dihydroquinoline
SMILESC1=CC2=CC(c3cc(C4=Cc5ccccc5NC4)cc(-c4cc(-c5ccc6c7c(cccc57)-c5ccccc5-6)cc(-c5ccc6c7c(cccc57)-c5ccccc5-6)c4)c3)=CNC2C=C1
InChIInChI=1S/C62H40N2/c1-7-21-59-37(11-1)27-45(35-63-59)41-29-39(30-42(31-41)46-28-38-12-2-8-22-60(38)64-36-46)40-32-43(47-23-25-57-51-15-5-3-13-49(51)55-19-9-17-53(47)61(55)57)34-44(33-40)48-24-26-58-52-16-6-4-14-50(52)56-20-10-18-54(48)62(56)58/h1-35,59,63-64H,36H2
InChIKeyLOZSNPSFQGWBBT-UHFFFAOYSA-N
MW813.02 g/mol
LogP15.62
Rot. Bonds5

About 3-[3-(1,8a-dihydroquinolin-3-yl)-5-[3,5-di(fluoranthen-3-yl)phenyl]phenyl]-1,2-dihydroquinoline

3-[3-(1,8a-dihydroquinolin-3-yl)-5-[3,5-di(fluoranthen-3-yl)phenyl]phenyl]-1,2-dihydroquinoline (PubChem CID 126746552) has the molecular formula C62H40N2 and a molecular weight of 813.02 g/mol. Its IUPAC name is 3-[3-(1,8a-dihydroquinolin-3-yl)-5-[3,5-di(fluoranthen-3-yl)phenyl]phenyl]-1,2-dihydroquinoline.

Molecular Properties

Compound Name3-[3-(1,8a-dihydroquinolin-3-yl)-5-[3,5-di(fluoranthen-3-yl)phenyl]phenyl]-1,2-dihydroquinoline
PubChem CID126746552
Molecular FormulaC62H40N2
Molecular Weight813.02 g/mol
Exact Mass812.32
IUPAC Name3-[3-(1,8a-dihydroquinolin-3-yl)-5-[3,5-di(fluoranthen-3-yl)phenyl]phenyl]-1,2-dihydroquinoline
SMILESC1=CC2=CC(c3cc(C4=Cc5ccccc5NC4)cc(-c4cc(-c5ccc6c7c(cccc57)-c5ccccc5-6)cc(-c5ccc6c7c(cccc57)-c5ccccc5-6)c4)c3)=CNC2C=C1
InChIInChI=1S/C62H40N2/c1-7-21-59-37(11-1)27-45(35-63-59)41-29-39(30-42(31-41)46-28-38-12-2-8-22-60(38)64-36-46)40-32-43(47-23-25-57-51-15-5-3-13-49(51)55-19-9-17-53(47)61(55)57)34-44(33-40)48-24-26-58-52-16-6-4-14-50(52)56-20-10-18-54(48)62(56)58/h1-35,59,63-64H,36H2
InChIKeyLOZSNPSFQGWBBT-UHFFFAOYSA-N
XLogP15.62
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.02
LogP ≤ 515.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[3-[3,5-di(fluoranthen-3-yl)phenyl]-5-[4-(1,2-dihydropyridin-6-yl)phenyl]phenyl]phenyl]-1,2-dihydropyridine
CID 126746545
3-[4-[3-[3,5-di(fluoranthen-3-yl)phenyl]-5-[4-(1,2-dihydropyridin-5-yl)phenyl]phenyl]phenyl]-1,2-dihydropyridine
CID 126746544
4-[4-[3-[4-(1,2-dihydropyridin-4-yl)phenyl]-5-fluoranthen-3-ylphenyl]phenyl]-1,2-dihydropyridine
CID 126746430
2-(1,2-dihydropyridin-2-yl)-6-(1,2-dihydropyridin-6-yl)-4-(3-fluoranthen-3-ylphenyl)pyridine
CID 126746442
3-[3-[3-(4-phenylphenyl)phenyl]phenyl]fluoranthene
CID 58995572
3-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]fluoranthene
CID 59524105
3-(6-phenanthren-9-ylnaphthalen-2-yl)fluoranthene
CID 123939461
6-[3-cyclopentyl-5-(6-fluoranthen-3-ylnaphthalen-2-yl)phenyl]benzo[c]phenanthrene
CID 59533044
3-(6-phenylnaphthalen-2-yl)fluoranthene
CID 123421019
3-[3-(9,9-dimethylfluoren-2-yl)-5-fluoranthen-3-ylphenyl]fluoranthene
CID 166019404
2-[2-[2-(3aH-inden-2-yl)phenyl]phenyl]-1H-indene;hafnium;dichloride
CID 173244135
3-[7-(4-naphthalen-2-ylphenyl)naphthalen-2-yl]fluoranthene
CID 58544598

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1,8a-dihydroquinolin-3-yl)-5-[3,5-di(fluoranthen-3-yl)phenyl]phenyl]-1,2-dihydroquinoline?
The IUPAC name of 3-[3-(1,8a-dihydroquinolin-3-yl)-5-[3,5-di(fluoranthen-3-yl)phenyl]phenyl]-1,2-dihydroquinoline (CID 126746552) is 3-[3-(1,8a-dihydroquinolin-3-yl)-5-[3,5-di(fluoranthen-3-yl)phenyl]phenyl]-1,2-dihydroquinoline.
What is the SMILES notation for 3-[3-(1,8a-dihydroquinolin-3-yl)-5-[3,5-di(fluoranthen-3-yl)phenyl]phenyl]-1,2-dihydroquinoline?
The canonical SMILES for 3-[3-(1,8a-dihydroquinolin-3-yl)-5-[3,5-di(fluoranthen-3-yl)phenyl]phenyl]-1,2-dihydroquinoline is C1=CC2=CC(c3cc(C4=Cc5ccccc5NC4)cc(-c4cc(-c5ccc6c7c(cccc57)-c5ccccc5-6)cc(-c5ccc6c7c(cccc57)-c5ccccc5-6)c4)c3)=CNC2C=C1.
What is the InChIKey of 3-[3-(1,8a-dihydroquinolin-3-yl)-5-[3,5-di(fluoranthen-3-yl)phenyl]phenyl]-1,2-dihydroquinoline?
The InChIKey is LOZSNPSFQGWBBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H40N2/c1-7-21-59-37(11-1)27-45(35-63-59)41-29-39(30-42(31-41)46-28-38-12-2-8-22-60(38)64-36-46)40-32-43(47-23-25-57-51-15-5-3-13-49(51)55-19-9-17-53(47)61(55)57)34-44(33-40)48-24-26-58-52-16-6-4-14-50(52)56-20-10-18-54(48)62(56)58/h1-35,59,63-64H,36H2.
What are the key properties of 3-[3-(1,8a-dihydroquinolin-3-yl)-5-[3,5-di(fluoranthen-3-yl)phenyl]phenyl]-1,2-dihydroquinoline?
3-[3-(1,8a-dihydroquinolin-3-yl)-5-[3,5-di(fluoranthen-3-yl)phenyl]phenyl]-1,2-dihydroquinoline has a molecular weight of 813.02 g/mol, XLogP of 15.62, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1,8a-dihydroquinolin-3-yl)-5-[3,5-di(fluoranthen-3-yl)phenyl]phenyl]-1,2-dihydroquinoline is sourced from PubChem (CID 126746552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).