4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,6-diphenyltriazolo[4,5-k]phenanthridine

C46H29N7 — CID 165383012

IUPAC4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,6-diphenyltriazolo[4,5-k]phenanthridine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4cc5c(-c6ccccc6)nc6ccccc6c5c5nn(-c6ccccc6)nc45)cc3)n2)cc1
InChIInChI=1S/C46H29N7/c1-5-15-31(16-6-1)41-38-29-37(42-43(40(38)36-23-13-14-24-39(36)47-41)52-53(51-42)35-21-11-4-12-22-35)30-25-27-34(28-26-30)46-49-44(32-17-7-2-8-18-32)48-45(50-46)33-19-9-3-10-20-33/h1-29H
InChIKeyJMJMJPCGALZQMV-UHFFFAOYSA-N
MW679.79 g/mol
LogP10.64
Rot. Bonds6

About 4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,6-diphenyltriazolo[4,5-k]phenanthridine

4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,6-diphenyltriazolo[4,5-k]phenanthridine (PubChem CID 165383012) has the molecular formula C46H29N7 and a molecular weight of 679.79 g/mol. Its IUPAC name is 4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,6-diphenyltriazolo[4,5-k]phenanthridine.

Molecular Properties

Compound Name4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,6-diphenyltriazolo[4,5-k]phenanthridine
PubChem CID165383012
Molecular FormulaC46H29N7
Molecular Weight679.79 g/mol
Exact Mass679.25
IUPAC Name4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,6-diphenyltriazolo[4,5-k]phenanthridine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4cc5c(-c6ccccc6)nc6ccccc6c5c5nn(-c6ccccc6)nc45)cc3)n2)cc1
InChIInChI=1S/C46H29N7/c1-5-15-31(16-6-1)41-38-29-37(42-43(40(38)36-23-13-14-24-39(36)47-41)52-53(51-42)35-21-11-4-12-22-35)30-25-27-34(28-26-30)46-49-44(32-17-7-2-8-18-32)48-45(50-46)33-19-9-3-10-20-33/h1-29H
InChIKeyJMJMJPCGALZQMV-UHFFFAOYSA-N
XLogP10.64
TPSA82.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.79
LogP ≤ 510.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,4,6-triphenyltriazolo[4,5-k]phenanthridine
CID 165383389
2,4,6-triphenyl-9-(9-phenyl-1,10-phenanthrolin-2-yl)triazolo[4,5-k]phenanthridine
CID 165383368
8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenylbenzo[k]phenanthridine
CID 118332224
4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenyl-[1,2,5]oxadiazolo[3,4-k]phenanthridine
CID 165383408
6-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-phenyltriazolo[4,5-k]phenanthridine
CID 165382977
6-[3-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-2,4-diphenyltriazolo[4,5-k]phenanthridine
CID 165383195
2,4-diphenyl-6-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]triazolo[4,5-k]phenanthridine;6-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-2,4-diphenyltriazolo[4,5-k]phenanthridine
CID 167651908
10-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-2,4,6-triphenyltriazolo[4,5-k]phenanthridine
CID 165382835
10-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,3,5,7-tetraphenylpyrazino[2,3-k]phenanthridine
CID 164767859
4-[4-[4-(3-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine
CID 165383238
4-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine;6-phenyl-4-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1,2,5]thiadiazolo[3,4-k]phenanthridine
CID 167619520
8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(4-fluorophenyl)benzo[k]phenanthridine
CID 138605623

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,6-diphenyltriazolo[4,5-k]phenanthridine?
The IUPAC name of 4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,6-diphenyltriazolo[4,5-k]phenanthridine (CID 165383012) is 4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,6-diphenyltriazolo[4,5-k]phenanthridine.
What is the SMILES notation for 4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,6-diphenyltriazolo[4,5-k]phenanthridine?
The canonical SMILES for 4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,6-diphenyltriazolo[4,5-k]phenanthridine is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4cc5c(-c6ccccc6)nc6ccccc6c5c5nn(-c6ccccc6)nc45)cc3)n2)cc1.
What is the InChIKey of 4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,6-diphenyltriazolo[4,5-k]phenanthridine?
The InChIKey is JMJMJPCGALZQMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H29N7/c1-5-15-31(16-6-1)41-38-29-37(42-43(40(38)36-23-13-14-24-39(36)47-41)52-53(51-42)35-21-11-4-12-22-35)30-25-27-34(28-26-30)46-49-44(32-17-7-2-8-18-32)48-45(50-46)33-19-9-3-10-20-33/h1-29H.
What are the key properties of 4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,6-diphenyltriazolo[4,5-k]phenanthridine?
4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,6-diphenyltriazolo[4,5-k]phenanthridine has a molecular weight of 679.79 g/mol, XLogP of 10.64, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,6-diphenyltriazolo[4,5-k]phenanthridine is sourced from PubChem (CID 165383012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).