8-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzo[k]phenanthridine

C59H37N7 — CID 122665134

IUPAC8-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzo[k]phenanthridine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4nc5ccccc5c5c4cc(-c4cccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c4)c4ccccc45)cc3)n2)cc1
InChIInChI=1S/C59H37N7/c1-5-18-39(19-6-1)54-61-55(40-20-7-2-8-21-40)64-58(63-54)43-34-32-38(33-35-43)53-50-37-49(46-28-13-14-29-47(46)52(50)48-30-15-16-31-51(48)60-53)44-26-17-27-45(36-44)59-65-56(41-22-9-3-10-23-41)62-57(66-59)42-24-11-4-12-25-42/h1-37H
InChIKeyBZXIDWPZEOAGCJ-UHFFFAOYSA-N
MW843.99 g/mol
LogP14.25
Rot. Bonds8

About 8-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzo[k]phenanthridine

8-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzo[k]phenanthridine (PubChem CID 122665134) has the molecular formula C59H37N7 and a molecular weight of 843.99 g/mol. Its IUPAC name is 8-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzo[k]phenanthridine.

Molecular Properties

Compound Name8-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzo[k]phenanthridine
PubChem CID122665134
Molecular FormulaC59H37N7
Molecular Weight843.99 g/mol
Exact Mass843.31
IUPAC Name8-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzo[k]phenanthridine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4nc5ccccc5c5c4cc(-c4cccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c4)c4ccccc45)cc3)n2)cc1
InChIInChI=1S/C59H37N7/c1-5-18-39(19-6-1)54-61-55(40-20-7-2-8-21-40)64-58(63-54)43-34-32-38(33-35-43)53-50-37-49(46-28-13-14-29-47(46)52(50)48-30-15-16-31-51(48)60-53)44-26-17-27-45(36-44)59-65-56(41-22-9-3-10-23-41)62-57(66-59)42-24-11-4-12-25-42/h1-37H
InChIKeyBZXIDWPZEOAGCJ-UHFFFAOYSA-N
XLogP14.25
TPSA90.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.99
LogP ≤ 514.25
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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Frequently Asked Questions

What is the IUPAC name of 8-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzo[k]phenanthridine?
The IUPAC name of 8-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzo[k]phenanthridine (CID 122665134) is 8-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzo[k]phenanthridine.
What is the SMILES notation for 8-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzo[k]phenanthridine?
The canonical SMILES for 8-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzo[k]phenanthridine is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4nc5ccccc5c5c4cc(-c4cccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c4)c4ccccc45)cc3)n2)cc1.
What is the InChIKey of 8-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzo[k]phenanthridine?
The InChIKey is BZXIDWPZEOAGCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H37N7/c1-5-18-39(19-6-1)54-61-55(40-20-7-2-8-21-40)64-58(63-54)43-34-32-38(33-35-43)53-50-37-49(46-28-13-14-29-47(46)52(50)48-30-15-16-31-51(48)60-53)44-26-17-27-45(36-44)59-65-56(41-22-9-3-10-23-41)62-57(66-59)42-24-11-4-12-25-42/h1-37H.
What are the key properties of 8-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzo[k]phenanthridine?
8-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzo[k]phenanthridine has a molecular weight of 843.99 g/mol, XLogP of 14.25, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzo[k]phenanthridine is sourced from PubChem (CID 122665134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).