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

C59H37N7 — CID 122665466

IUPAC6,8-bis[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzo[k]phenanthridine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4cc5c(-c6cccc(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)c6)nc6ccccc6c5c5ccccc45)c3)n2)cc1
InChIInChI=1S/C59H37N7/c1-5-19-38(20-6-1)54-61-55(39-21-7-2-8-22-39)64-58(63-54)44-29-17-27-42(35-44)49-37-50-52(47-32-14-13-31-46(47)49)48-33-15-16-34-51(48)60-53(50)43-28-18-30-45(36-43)59-65-56(40-23-9-3-10-24-40)62-57(66-59)41-25-11-4-12-26-41/h1-37H
InChIKeyIPCUDOXHOKWBHX-UHFFFAOYSA-N
MW843.99 g/mol
LogP14.25
Rot. Bonds8

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

6,8-bis[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzo[k]phenanthridine (PubChem CID 122665466) has the molecular formula C59H37N7 and a molecular weight of 843.99 g/mol. Its IUPAC name is 6,8-bis[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzo[k]phenanthridine.

Molecular Properties

Compound Name6,8-bis[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzo[k]phenanthridine
PubChem CID122665466
Molecular FormulaC59H37N7
Molecular Weight843.99 g/mol
Exact Mass843.31
IUPAC Name6,8-bis[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzo[k]phenanthridine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4cc5c(-c6cccc(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)c6)nc6ccccc6c5c5ccccc45)c3)n2)cc1
InChIInChI=1S/C59H37N7/c1-5-19-38(20-6-1)54-61-55(39-21-7-2-8-22-39)64-58(63-54)44-29-17-27-42(35-44)49-37-50-52(47-32-14-13-31-46(47)49)48-33-15-16-34-51(48)60-53(50)43-28-18-30-45(36-43)59-65-56(40-23-9-3-10-24-40)62-57(66-59)41-25-11-4-12-26-41/h1-37H
InChIKeyIPCUDOXHOKWBHX-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 6,8-bis[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzo[k]phenanthridine?
The IUPAC name of 6,8-bis[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzo[k]phenanthridine (CID 122665466) is 6,8-bis[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzo[k]phenanthridine.
What is the SMILES notation for 6,8-bis[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzo[k]phenanthridine?
The canonical SMILES for 6,8-bis[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzo[k]phenanthridine is c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4cc5c(-c6cccc(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)c6)nc6ccccc6c5c5ccccc45)c3)n2)cc1.
What is the InChIKey of 6,8-bis[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzo[k]phenanthridine?
The InChIKey is IPCUDOXHOKWBHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H37N7/c1-5-19-38(20-6-1)54-61-55(39-21-7-2-8-22-39)64-58(63-54)44-29-17-27-42(35-44)49-37-50-52(47-32-14-13-31-46(47)49)48-33-15-16-34-51(48)60-53(50)43-28-18-30-45(36-43)59-65-56(40-23-9-3-10-24-40)62-57(66-59)41-25-11-4-12-26-41/h1-37H.
What are the key properties of 6,8-bis[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzo[k]phenanthridine?
6,8-bis[3-(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 6,8-bis[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzo[k]phenanthridine is sourced from PubChem (CID 122665466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).