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

C46H29N7 — CID 165382977

IUPAC6-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-phenyltriazolo[4,5-k]phenanthridine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4cccc(-c5nc6ccccc6c6c5ccc5nn(-c7ccccc7)nc56)c4)cc3)n2)cc1
InChIInChI=1S/C46H29N7/c1-4-13-31(14-5-1)44-48-45(32-15-6-2-7-16-32)50-46(49-44)33-25-23-30(24-26-33)34-17-12-18-35(29-34)42-38-27-28-40-43(41(38)37-21-10-11-22-39(37)47-42)52-53(51-40)36-19-8-3-9-20-36/h1-29H
InChIKeyWAHNPKXXGYWMRF-UHFFFAOYSA-N
MW679.79 g/mol
LogP10.64
Rot. Bonds6

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

6-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-phenyltriazolo[4,5-k]phenanthridine (PubChem CID 165382977) has the molecular formula C46H29N7 and a molecular weight of 679.79 g/mol. Its IUPAC name is 6-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-phenyltriazolo[4,5-k]phenanthridine.

Molecular Properties

Compound Name6-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-phenyltriazolo[4,5-k]phenanthridine
PubChem CID165382977
Molecular FormulaC46H29N7
Molecular Weight679.79 g/mol
Exact Mass679.25
IUPAC Name6-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-phenyltriazolo[4,5-k]phenanthridine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4cccc(-c5nc6ccccc6c6c5ccc5nn(-c7ccccc7)nc56)c4)cc3)n2)cc1
InChIInChI=1S/C46H29N7/c1-4-13-31(14-5-1)44-48-45(32-15-6-2-7-16-32)50-46(49-44)33-25-23-30(24-26-33)34-17-12-18-35(29-34)42-38-27-28-40-43(41(38)37-21-10-11-22-39(37)47-42)52-53(51-40)36-19-8-3-9-20-36/h1-29H
InChIKeyWAHNPKXXGYWMRF-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

11-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2,6-diphenyltriazolo[4,5-k]phenanthridine
CID 165382780
4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,6-diphenyltriazolo[4,5-k]phenanthridine
CID 165383012
10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,4,6-triphenyltriazolo[4,5-k]phenanthridine
CID 165383389
9-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-2,6-diphenyltriazolo[4,5-k]phenanthridine
CID 165383085
4-[4-(2,6-diphenyltriazolo[4,5-k]phenanthridin-9-yl)phenyl]-2,3,5,6-tetrafluorobenzonitrile
CID 165383098
6-[3-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-2,4-diphenyltriazolo[4,5-k]phenanthridine
CID 165383195
11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,3,7-triphenylpyrazino[2,3-k]phenanthridine
CID 164767771
6-[4-[4-(3-phenylphenyl)quinazolin-2-yl]phenyl]benzo[k]phenanthridine
CID 122665219
9-phenyl-14-[3-[4-(4-phenylquinazolin-2-yl)phenyl]phenyl]-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
CID 129122437
6-[3-[4-(3-phenanthridin-6-ylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenanthridine
CID 129265621
9-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine
CID 165383129
6-phenyl-9-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1,2,5]thiadiazolo[3,4-k]phenanthridine
CID 165382853

Frequently Asked Questions

What is the IUPAC name of 6-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-phenyltriazolo[4,5-k]phenanthridine?
The IUPAC name of 6-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-phenyltriazolo[4,5-k]phenanthridine (CID 165382977) is 6-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-phenyltriazolo[4,5-k]phenanthridine.
What is the SMILES notation for 6-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-phenyltriazolo[4,5-k]phenanthridine?
The canonical SMILES for 6-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-phenyltriazolo[4,5-k]phenanthridine is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4cccc(-c5nc6ccccc6c6c5ccc5nn(-c7ccccc7)nc56)c4)cc3)n2)cc1.
What is the InChIKey of 6-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-phenyltriazolo[4,5-k]phenanthridine?
The InChIKey is WAHNPKXXGYWMRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H29N7/c1-4-13-31(14-5-1)44-48-45(32-15-6-2-7-16-32)50-46(49-44)33-25-23-30(24-26-33)34-17-12-18-35(29-34)42-38-27-28-40-43(41(38)37-21-10-11-22-39(37)47-42)52-53(51-40)36-19-8-3-9-20-36/h1-29H.
What are the key properties of 6-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-phenyltriazolo[4,5-k]phenanthridine?
6-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-phenyltriazolo[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 6-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-phenyltriazolo[4,5-k]phenanthridine is sourced from PubChem (CID 165382977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).