3-[4-[7-(4-quinolin-3-yl-1,3,5-triazin-2-yl)phenanthren-2-yl]-1,3,5-triazin-2-yl]quinoline

C38H22N8 — CID 121287279

IUPAC3-[4-[7-(4-quinolin-3-yl-1,3,5-triazin-2-yl)phenanthren-2-yl]-1,3,5-triazin-2-yl]quinoline
SMILESc1ccc2ncc(-c3ncnc(-c4ccc5c(ccc6cc(-c7ncnc(-c8cnc9ccccc9c8)n7)ccc65)c4)n3)cc2c1
InChIInChI=1S/C38H22N8/c1-3-7-33-25(5-1)17-29(19-39-33)37-43-21-41-35(45-37)27-11-13-31-23(15-27)9-10-24-16-28(12-14-32(24)31)36-42-22-44-38(46-36)30-18-26-6-2-4-8-34(26)40-20-30/h1-22H
InChIKeyRCYXZXCTDCPMIK-UHFFFAOYSA-N
MW590.65 g/mol
LogP8.13
Rot. Bonds4

About 3-[4-[7-(4-quinolin-3-yl-1,3,5-triazin-2-yl)phenanthren-2-yl]-1,3,5-triazin-2-yl]quinoline

3-[4-[7-(4-quinolin-3-yl-1,3,5-triazin-2-yl)phenanthren-2-yl]-1,3,5-triazin-2-yl]quinoline (PubChem CID 121287279) has the molecular formula C38H22N8 and a molecular weight of 590.65 g/mol. Its IUPAC name is 3-[4-[7-(4-quinolin-3-yl-1,3,5-triazin-2-yl)phenanthren-2-yl]-1,3,5-triazin-2-yl]quinoline.

Molecular Properties

Compound Name3-[4-[7-(4-quinolin-3-yl-1,3,5-triazin-2-yl)phenanthren-2-yl]-1,3,5-triazin-2-yl]quinoline
PubChem CID121287279
Molecular FormulaC38H22N8
Molecular Weight590.65 g/mol
Exact Mass590.20
IUPAC Name3-[4-[7-(4-quinolin-3-yl-1,3,5-triazin-2-yl)phenanthren-2-yl]-1,3,5-triazin-2-yl]quinoline
SMILESc1ccc2ncc(-c3ncnc(-c4ccc5c(ccc6cc(-c7ncnc(-c8cnc9ccccc9c8)n7)ccc65)c4)n3)cc2c1
InChIInChI=1S/C38H22N8/c1-3-7-33-25(5-1)17-29(19-39-33)37-43-21-41-35(45-37)27-11-13-31-23(15-27)9-10-24-16-28(12-14-32(24)31)36-42-22-44-38(46-36)30-18-26-6-2-4-8-34(26)40-20-30/h1-22H
InChIKeyRCYXZXCTDCPMIK-UHFFFAOYSA-N
XLogP8.13
TPSA103.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.65
LogP ≤ 58.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(4-phenylphenyl)-6-quinolin-3-yl-1,3,5-triazin-2-yl]quinoline
CID 122426515
3-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]quinoline
CID 58322543
3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]quinoline
CID 58322553
3-[4-[4,6-di(quinolin-6-yl)-1,3,5-triazin-2-yl]phenyl]quinoline
CID 122426517
7-phenyl-N,N-bis(4-quinolin-3-ylphenyl)phenanthren-2-amine
CID 170404726
3-anthracen-9-ylquinoline
CID 170654314
3-[4-[4,6-bis(4-naphthalen-1-ylphenyl)-1,3,5-triazin-2-yl]phenyl]quinoline;3-[4-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)phenyl]quinoline;3-[4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]quinoline;3-[4-[4,6-di(phenanthren-9-yl)-1,3,5-triazin-2-yl]phenyl]quinoline
CID 165062621
3-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]quinoline
CID 121402315
3-[4-[4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]quinoline
CID 167411606
2-naphthalen-2-yl-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine
CID 121287323
3-[10-[4-[4-(10-quinolin-3-ylanthracen-9-yl)phenyl]phenyl]anthracen-9-yl]quinoline
CID 59861500
3-[4-[4-naphthalen-1-yl-6-(4-quinolin-3-ylphenyl)-1,3,5-triazin-2-yl]phenyl]quinoline;3-[4-[4-naphthalen-2-yl-6-(4-quinolin-3-ylphenyl)-1,3,5-triazin-2-yl]phenyl]quinoline;3-[4-[4-phenyl-6-(4-quinolin-3-ylphenyl)-1,3,5-triazin-2-yl]phenyl]quinoline
CID 161219617

Frequently Asked Questions

What is the IUPAC name of 3-[4-[7-(4-quinolin-3-yl-1,3,5-triazin-2-yl)phenanthren-2-yl]-1,3,5-triazin-2-yl]quinoline?
The IUPAC name of 3-[4-[7-(4-quinolin-3-yl-1,3,5-triazin-2-yl)phenanthren-2-yl]-1,3,5-triazin-2-yl]quinoline (CID 121287279) is 3-[4-[7-(4-quinolin-3-yl-1,3,5-triazin-2-yl)phenanthren-2-yl]-1,3,5-triazin-2-yl]quinoline.
What is the SMILES notation for 3-[4-[7-(4-quinolin-3-yl-1,3,5-triazin-2-yl)phenanthren-2-yl]-1,3,5-triazin-2-yl]quinoline?
The canonical SMILES for 3-[4-[7-(4-quinolin-3-yl-1,3,5-triazin-2-yl)phenanthren-2-yl]-1,3,5-triazin-2-yl]quinoline is c1ccc2ncc(-c3ncnc(-c4ccc5c(ccc6cc(-c7ncnc(-c8cnc9ccccc9c8)n7)ccc65)c4)n3)cc2c1.
What is the InChIKey of 3-[4-[7-(4-quinolin-3-yl-1,3,5-triazin-2-yl)phenanthren-2-yl]-1,3,5-triazin-2-yl]quinoline?
The InChIKey is RCYXZXCTDCPMIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H22N8/c1-3-7-33-25(5-1)17-29(19-39-33)37-43-21-41-35(45-37)27-11-13-31-23(15-27)9-10-24-16-28(12-14-32(24)31)36-42-22-44-38(46-36)30-18-26-6-2-4-8-34(26)40-20-30/h1-22H.
What are the key properties of 3-[4-[7-(4-quinolin-3-yl-1,3,5-triazin-2-yl)phenanthren-2-yl]-1,3,5-triazin-2-yl]quinoline?
3-[4-[7-(4-quinolin-3-yl-1,3,5-triazin-2-yl)phenanthren-2-yl]-1,3,5-triazin-2-yl]quinoline has a molecular weight of 590.65 g/mol, XLogP of 8.13, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[7-(4-quinolin-3-yl-1,3,5-triazin-2-yl)phenanthren-2-yl]-1,3,5-triazin-2-yl]quinoline is sourced from PubChem (CID 121287279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).