2,9-bis(5,6-diphenyl-1,2,4-triazin-3-yl)-1,10-phenanthroline

C42H26N8 — CID 102314874

IUPAC2,9-bis(5,6-diphenyl-1,2,4-triazin-3-yl)-1,10-phenanthroline
SMILESc1ccc(-c2nnc(-c3ccc4ccc5ccc(-c6nnc(-c7ccccc7)c(-c7ccccc7)n6)nc5c4n3)nc2-c2ccccc2)cc1
InChIInChI=1S/C42H26N8/c1-5-13-27(14-6-1)37-39(29-17-9-3-10-18-29)47-49-41(45-37)33-25-23-31-21-22-32-24-26-34(44-36(32)35(31)43-33)42-46-38(28-15-7-2-8-16-28)40(48-50-42)30-19-11-4-12-20-30/h1-26H
InChIKeyJKUCUOFZENXDQF-UHFFFAOYSA-N
MW642.73 g/mol
LogP9.15
Rot. Bonds6

About 2,9-bis(5,6-diphenyl-1,2,4-triazin-3-yl)-1,10-phenanthroline

2,9-bis(5,6-diphenyl-1,2,4-triazin-3-yl)-1,10-phenanthroline (PubChem CID 102314874) has the molecular formula C42H26N8 and a molecular weight of 642.73 g/mol. Its IUPAC name is 2,9-bis(5,6-diphenyl-1,2,4-triazin-3-yl)-1,10-phenanthroline.

Molecular Properties

Compound Name2,9-bis(5,6-diphenyl-1,2,4-triazin-3-yl)-1,10-phenanthroline
PubChem CID102314874
Molecular FormulaC42H26N8
Molecular Weight642.73 g/mol
Exact Mass642.23
IUPAC Name2,9-bis(5,6-diphenyl-1,2,4-triazin-3-yl)-1,10-phenanthroline
SMILESc1ccc(-c2nnc(-c3ccc4ccc5ccc(-c6nnc(-c7ccccc7)c(-c7ccccc7)n6)nc5c4n3)nc2-c2ccccc2)cc1
InChIInChI=1S/C42H26N8/c1-5-13-27(14-6-1)37-39(29-17-9-3-10-18-29)47-49-41(45-37)33-25-23-31-21-22-32-24-26-34(44-36(32)35(31)43-33)42-46-38(28-15-7-2-8-16-28)40(48-50-42)30-19-11-4-12-20-30/h1-26H
InChIKeyJKUCUOFZENXDQF-UHFFFAOYSA-N
XLogP9.15
TPSA103.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.73
LogP ≤ 59.15
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

2-[4-[6-(4-chlorophenyl)-3-phenyl-1,2,4-triazin-5-yl]phenyl]-1,10-phenanthroline
CID 156901494
3-[4-[4-(5,6-diphenyl-1,2,4-triazin-3-yl)phenyl]phenyl]-5,6-diphenyl-1,2,4-triazine;methane
CID 158126148
2,3,5,8-tetraphenylpyrazino[2,3-d]pyridazine
CID 134914577
5-(4-chlorophenyl)-3,6-diphenyl-1,2,4-triazine
CID 134997336
2-phenyl-9-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-1,10-phenanthroline
CID 134596769
2-[3-(4-phenylquinazolin-2-yl)phenyl]-9-pyrimidin-2-yl-1,10-phenanthroline
CID 171732218
2-phenyl-9-[6-(9-phenyl-1,10-phenanthrolin-2-yl)-2-pyridinyl]-1,10-phenanthroline
CID 129265651
2-(2-phenylphenyl)-9-(5-phenylpyrimidin-2-yl)-1,10-phenanthroline
CID 171732037
2-phenyl-9-[3-phenyl-2-(4-phenylphenyl)quinoxalin-6-yl]-1,10-phenanthroline
CID 176785086
2-(2,3-diphenylquinoxalin-5-yl)-9-phenyl-1,10-phenanthroline
CID 176785134
2-phenyl-9-[4-[4-[4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]-1,10-phenanthroline
CID 134596728
2-(5,6-diphenyl-1,2,4-triazin-3-yl)-1,3-oxazole
CID 71374228

Frequently Asked Questions

What is the IUPAC name of 2,9-bis(5,6-diphenyl-1,2,4-triazin-3-yl)-1,10-phenanthroline?
The IUPAC name of 2,9-bis(5,6-diphenyl-1,2,4-triazin-3-yl)-1,10-phenanthroline (CID 102314874) is 2,9-bis(5,6-diphenyl-1,2,4-triazin-3-yl)-1,10-phenanthroline.
What is the SMILES notation for 2,9-bis(5,6-diphenyl-1,2,4-triazin-3-yl)-1,10-phenanthroline?
The canonical SMILES for 2,9-bis(5,6-diphenyl-1,2,4-triazin-3-yl)-1,10-phenanthroline is c1ccc(-c2nnc(-c3ccc4ccc5ccc(-c6nnc(-c7ccccc7)c(-c7ccccc7)n6)nc5c4n3)nc2-c2ccccc2)cc1.
What is the InChIKey of 2,9-bis(5,6-diphenyl-1,2,4-triazin-3-yl)-1,10-phenanthroline?
The InChIKey is JKUCUOFZENXDQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26N8/c1-5-13-27(14-6-1)37-39(29-17-9-3-10-18-29)47-49-41(45-37)33-25-23-31-21-22-32-24-26-34(44-36(32)35(31)43-33)42-46-38(28-15-7-2-8-16-28)40(48-50-42)30-19-11-4-12-20-30/h1-26H.
What are the key properties of 2,9-bis(5,6-diphenyl-1,2,4-triazin-3-yl)-1,10-phenanthroline?
2,9-bis(5,6-diphenyl-1,2,4-triazin-3-yl)-1,10-phenanthroline has a molecular weight of 642.73 g/mol, XLogP of 9.15, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-bis(5,6-diphenyl-1,2,4-triazin-3-yl)-1,10-phenanthroline is sourced from PubChem (CID 102314874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).