7-[3-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)phenyl]benzo[f][4,7]phenanthroline

C37H25N5 — CID 90378842

IUPAC7-[3-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)phenyl]benzo[f][4,7]phenanthroline
SMILESc1ccc(C2=NC(c3ccccc3)N=C(c3cccc(-c4ccc5c6cccnc6c6ccccc6c5n4)c3)N2)cc1
InChIInChI=1S/C37H25N5/c1-3-11-24(12-4-1)35-40-36(25-13-5-2-6-14-25)42-37(41-35)27-16-9-15-26(23-27)32-21-20-31-29-19-10-22-38-33(29)28-17-7-8-18-30(28)34(31)39-32/h1-23,35H,(H,40,41,42)
InChIKeyQKXBUJFDWYYLRM-UHFFFAOYSA-N
MW539.64 g/mol
LogP8.10
Rot. Bonds4

About 7-[3-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)phenyl]benzo[f][4,7]phenanthroline

7-[3-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)phenyl]benzo[f][4,7]phenanthroline (PubChem CID 90378842) has the molecular formula C37H25N5 and a molecular weight of 539.64 g/mol. Its IUPAC name is 7-[3-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)phenyl]benzo[f][4,7]phenanthroline.

Molecular Properties

Compound Name7-[3-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)phenyl]benzo[f][4,7]phenanthroline
PubChem CID90378842
Molecular FormulaC37H25N5
Molecular Weight539.64 g/mol
Exact Mass539.21
IUPAC Name7-[3-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)phenyl]benzo[f][4,7]phenanthroline
SMILESc1ccc(C2=NC(c3ccccc3)N=C(c3cccc(-c4ccc5c6cccnc6c6ccccc6c5n4)c3)N2)cc1
InChIInChI=1S/C37H25N5/c1-3-11-24(12-4-1)35-40-36(25-13-5-2-6-14-25)42-37(41-35)27-16-9-15-26(23-27)32-21-20-31-29-19-10-22-38-33(29)28-17-7-8-18-30(28)34(31)39-32/h1-23,35H,(H,40,41,42)
InChIKeyQKXBUJFDWYYLRM-UHFFFAOYSA-N
XLogP8.10
TPSA62.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.64
LogP ≤ 58.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-phenylbenzo[f][4,7]phenanthroline
CID 169052915
2-phenanthren-3-yl-4-phenyl-6-(3-phenylphenyl)-1,4-dihydro-1,3,5-triazine
CID 170227940
2,4,6-tris(3-phenylphenyl)-1,4-dihydro-1,3,5-triazine
CID 118543950
2-(6-naphthalen-1-ylnaphthalen-2-yl)-4,6-diphenyl-1,4-dihydro-1,3,5-triazine
CID 170179928
8-[3-[2-phenyl-6-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]-5-(4-pyridin-3-ylphenyl)phenyl]quinoline
CID 145384087
4-[3-(6-dibenzothiophen-3-yl-2-phenylpyrimidin-4-yl)phenyl]-2-phenyl-6-(3-phenylphenyl)-1,4-dihydro-1,3,5-triazine
CID 138655148
9-(6-chrysen-6-yl-4-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-b]pyridine
CID 166801253
2-phenyl-4,6-bis[3-phenyl-5-(4-pyridin-2-ylphenyl)phenyl]-1,4-dihydro-1,3,5-triazine
CID 153197016
2-naphtho[2,1-b][1]benzofuran-9-yl-4,6-diphenyl-1,4-dihydro-1,3,5-triazine
CID 156549192
5-(6-chrysen-3-yl-4-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-b]pyridine
CID 166801245
2-(9-naphthalen-1-yldibenzofuran-3-yl)-4,6-diphenyl-1,4-dihydro-1,3,5-triazine
CID 166961458
2-(3-phenylphenyl)-1,10-phenanthroline
CID 118188250

Frequently Asked Questions

What is the IUPAC name of 7-[3-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)phenyl]benzo[f][4,7]phenanthroline?
The IUPAC name of 7-[3-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)phenyl]benzo[f][4,7]phenanthroline (CID 90378842) is 7-[3-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)phenyl]benzo[f][4,7]phenanthroline.
What is the SMILES notation for 7-[3-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)phenyl]benzo[f][4,7]phenanthroline?
The canonical SMILES for 7-[3-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)phenyl]benzo[f][4,7]phenanthroline is c1ccc(C2=NC(c3ccccc3)N=C(c3cccc(-c4ccc5c6cccnc6c6ccccc6c5n4)c3)N2)cc1.
What is the InChIKey of 7-[3-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)phenyl]benzo[f][4,7]phenanthroline?
The InChIKey is QKXBUJFDWYYLRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H25N5/c1-3-11-24(12-4-1)35-40-36(25-13-5-2-6-14-25)42-37(41-35)27-16-9-15-26(23-27)32-21-20-31-29-19-10-22-38-33(29)28-17-7-8-18-30(28)34(31)39-32/h1-23,35H,(H,40,41,42).
What are the key properties of 7-[3-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)phenyl]benzo[f][4,7]phenanthroline?
7-[3-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)phenyl]benzo[f][4,7]phenanthroline has a molecular weight of 539.64 g/mol, XLogP of 8.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)phenyl]benzo[f][4,7]phenanthroline is sourced from PubChem (CID 90378842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).