2-[4-[6-(4-chlorophenyl)-3-phenyl-1,2,4-triazin-5-yl]phenyl]-1,10-phenanthroline

C33H20ClN5 — CID 156901494

IUPAC2-[4-[6-(4-chlorophenyl)-3-phenyl-1,2,4-triazin-5-yl]phenyl]-1,10-phenanthroline
SMILESClc1ccc(-c2nnc(-c3ccccc3)nc2-c2ccc(-c3ccc4ccc5cccnc5c4n3)cc2)cc1
InChIInChI=1S/C33H20ClN5/c34-27-17-14-25(15-18-27)32-31(37-33(39-38-32)26-5-2-1-3-6-26)23-10-8-21(9-11-23)28-19-16-24-13-12-22-7-4-20-35-29(22)30(24)36-28/h1-20H
InChIKeyUMZWLFYMLZCFIT-UHFFFAOYSA-N
MW522.01 g/mol
LogP8.29
Rot. Bonds4

About 2-[4-[6-(4-chlorophenyl)-3-phenyl-1,2,4-triazin-5-yl]phenyl]-1,10-phenanthroline

2-[4-[6-(4-chlorophenyl)-3-phenyl-1,2,4-triazin-5-yl]phenyl]-1,10-phenanthroline (PubChem CID 156901494) has the molecular formula C33H20ClN5 and a molecular weight of 522.01 g/mol. Its IUPAC name is 2-[4-[6-(4-chlorophenyl)-3-phenyl-1,2,4-triazin-5-yl]phenyl]-1,10-phenanthroline.

Molecular Properties

Compound Name2-[4-[6-(4-chlorophenyl)-3-phenyl-1,2,4-triazin-5-yl]phenyl]-1,10-phenanthroline
PubChem CID156901494
Molecular FormulaC33H20ClN5
Molecular Weight522.01 g/mol
Exact Mass521.14
IUPAC Name2-[4-[6-(4-chlorophenyl)-3-phenyl-1,2,4-triazin-5-yl]phenyl]-1,10-phenanthroline
SMILESClc1ccc(-c2nnc(-c3ccccc3)nc2-c2ccc(-c3ccc4ccc5cccnc5c4n3)cc2)cc1
InChIInChI=1S/C33H20ClN5/c34-27-17-14-25(15-18-27)32-31(37-33(39-38-32)26-5-2-1-3-6-26)23-10-8-21(9-11-23)28-19-16-24-13-12-22-7-4-20-35-29(22)30(24)36-28/h1-20H
InChIKeyUMZWLFYMLZCFIT-UHFFFAOYSA-N
XLogP8.29
TPSA64.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.01
LogP ≤ 58.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(4-chlorophenyl)-3,6-diphenyl-1,2,4-triazine
CID 134997336
2-[4-[4-(3-phenylquinoxalin-2-yl)phenyl]phenyl]-1,10-phenanthroline
CID 176785197
2,9-bis(5,6-diphenyl-1,2,4-triazin-3-yl)-1,10-phenanthroline
CID 102314874
2-[2,6-bis(4-phenylphenyl)-4-pyridinyl]-1,10-phenanthroline
CID 146474012
2-(4-bromophenyl)-1,10-phenanthroline
CID 160537986
2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-phenylphenyl]-1,10-phenanthroline
CID 142752628
2-[3-(10-phenylanthracen-9-yl)-5-(4-pyrimidin-2-ylphenyl)phenyl]-1,10-phenanthroline
CID 142588778
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-phenylphenyl)-1,10-phenanthroline
CID 118188250
2-[3-[7-(2-phenylquinolin-7-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline
CID 155023081
2-phenyl-9-[4-[2-[2-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]phenyl]phenyl]-1,10-phenanthroline
CID 59010512
2-phenyl-9-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-1,10-phenanthroline
CID 134596769

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-(4-chlorophenyl)-3-phenyl-1,2,4-triazin-5-yl]phenyl]-1,10-phenanthroline?
The IUPAC name of 2-[4-[6-(4-chlorophenyl)-3-phenyl-1,2,4-triazin-5-yl]phenyl]-1,10-phenanthroline (CID 156901494) is 2-[4-[6-(4-chlorophenyl)-3-phenyl-1,2,4-triazin-5-yl]phenyl]-1,10-phenanthroline.
What is the SMILES notation for 2-[4-[6-(4-chlorophenyl)-3-phenyl-1,2,4-triazin-5-yl]phenyl]-1,10-phenanthroline?
The canonical SMILES for 2-[4-[6-(4-chlorophenyl)-3-phenyl-1,2,4-triazin-5-yl]phenyl]-1,10-phenanthroline is Clc1ccc(-c2nnc(-c3ccccc3)nc2-c2ccc(-c3ccc4ccc5cccnc5c4n3)cc2)cc1.
What is the InChIKey of 2-[4-[6-(4-chlorophenyl)-3-phenyl-1,2,4-triazin-5-yl]phenyl]-1,10-phenanthroline?
The InChIKey is UMZWLFYMLZCFIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H20ClN5/c34-27-17-14-25(15-18-27)32-31(37-33(39-38-32)26-5-2-1-3-6-26)23-10-8-21(9-11-23)28-19-16-24-13-12-22-7-4-20-35-29(22)30(24)36-28/h1-20H.
What are the key properties of 2-[4-[6-(4-chlorophenyl)-3-phenyl-1,2,4-triazin-5-yl]phenyl]-1,10-phenanthroline?
2-[4-[6-(4-chlorophenyl)-3-phenyl-1,2,4-triazin-5-yl]phenyl]-1,10-phenanthroline has a molecular weight of 522.01 g/mol, XLogP of 8.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-(4-chlorophenyl)-3-phenyl-1,2,4-triazin-5-yl]phenyl]-1,10-phenanthroline is sourced from PubChem (CID 156901494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).