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

C48H32N4 — CID 144775626

IUPAC4-[3-[9,10-bis(ethenyl)phenanthren-4-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]isoquinoline
SMILESC=Cc1c(C=C)c2cccc(-c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc(-c4cncc5ccccc45)c3)c2c2ccccc12
InChIInChI=1S/C48H32N4/c1-3-37-38(4-2)42-25-15-24-40(45(42)43-23-14-13-22-41(37)43)34-26-35(44-30-49-29-33-20-11-12-21-39(33)44)28-36(27-34)48-51-46(31-16-7-5-8-17-31)50-47(52-48)32-18-9-6-10-19-32/h3-30H,1-2H2
InChIKeyCHMDHTVNQBLNAE-UHFFFAOYSA-N
MW664.81 g/mol
LogP12.35
Rot. Bonds7

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

4-[3-[9,10-bis(ethenyl)phenanthren-4-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]isoquinoline (PubChem CID 144775626) has the molecular formula C48H32N4 and a molecular weight of 664.81 g/mol. Its IUPAC name is 4-[3-[9,10-bis(ethenyl)phenanthren-4-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]isoquinoline.

Molecular Properties

Compound Name4-[3-[9,10-bis(ethenyl)phenanthren-4-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]isoquinoline
PubChem CID144775626
Molecular FormulaC48H32N4
Molecular Weight664.81 g/mol
Exact Mass664.26
IUPAC Name4-[3-[9,10-bis(ethenyl)phenanthren-4-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]isoquinoline
SMILESC=Cc1c(C=C)c2cccc(-c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc(-c4cncc5ccccc45)c3)c2c2ccccc12
InChIInChI=1S/C48H32N4/c1-3-37-38(4-2)42-25-15-24-40(45(42)43-23-14-13-22-41(37)43)34-26-35(44-30-49-29-33-20-11-12-21-39(33)44)28-36(27-34)48-51-46(31-16-7-5-8-17-31)50-47(52-48)32-18-9-6-10-19-32/h3-30H,1-2H2
InChIKeyCHMDHTVNQBLNAE-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-[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-[9,10-bis(ethenyl)phenanthren-4-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]quinoline
CID 144775524
CID 140795099
CID 140795099
4-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-isoquinolin-4-ylphenyl)phenyl]phenyl]isoquinoline
CID 118582410
4-[4-[6-[3,5-bis(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]-2-phenylpyrimidin-4-yl]phenyl]isoquinoline
CID 130264250
4-[4-[4-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]isoquinoline
CID 165168443
4-[4-[6-(3-naphthalen-1-ylphenyl)-2-(4-naphthalen-1-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline
CID 121384409
4-[4-[6-(4-fluoranthen-3-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]isoquinoline
CID 130263780
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
5-[3-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)-5-isoquinolin-5-ylphenyl]isoquinoline
CID 118582355
4-[4-[2-(3-naphthalen-1-ylphenyl)-6-(4-naphthalen-1-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline
CID 121384370
3-[9,10-bis(ethenyl)phenanthren-4-yl]-5-naphthalen-1-yl-N'-[C-phenyl-N-(1-phenylethenyl)carbonimidoyl]benzenecarboximidamide
CID 144775630

Frequently Asked Questions

What is the IUPAC name of 4-[3-[9,10-bis(ethenyl)phenanthren-4-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]isoquinoline?
The IUPAC name of 4-[3-[9,10-bis(ethenyl)phenanthren-4-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]isoquinoline (CID 144775626) is 4-[3-[9,10-bis(ethenyl)phenanthren-4-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]isoquinoline.
What is the SMILES notation for 4-[3-[9,10-bis(ethenyl)phenanthren-4-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]isoquinoline?
The canonical SMILES for 4-[3-[9,10-bis(ethenyl)phenanthren-4-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]isoquinoline is C=Cc1c(C=C)c2cccc(-c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc(-c4cncc5ccccc45)c3)c2c2ccccc12.
What is the InChIKey of 4-[3-[9,10-bis(ethenyl)phenanthren-4-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]isoquinoline?
The InChIKey is CHMDHTVNQBLNAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H32N4/c1-3-37-38(4-2)42-25-15-24-40(45(42)43-23-14-13-22-41(37)43)34-26-35(44-30-49-29-33-20-11-12-21-39(33)44)28-36(27-34)48-51-46(31-16-7-5-8-17-31)50-47(52-48)32-18-9-6-10-19-32/h3-30H,1-2H2.
What are the key properties of 4-[3-[9,10-bis(ethenyl)phenanthren-4-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]isoquinoline?
4-[3-[9,10-bis(ethenyl)phenanthren-4-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]isoquinoline 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 4-[3-[9,10-bis(ethenyl)phenanthren-4-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]isoquinoline is sourced from PubChem (CID 144775626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).