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

C53H33N7 — CID 122665138

IUPAC6-[3,5-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzo[k]phenanthridine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc(-c4nc5ccccc5c5c4ccc4ccccc45)c3)n2)cc1
InChIInChI=1S/C53H33N7/c1-5-18-35(19-6-1)48-55-49(36-20-7-2-8-21-36)58-52(57-48)40-31-39(47-44-30-29-34-17-13-14-26-42(34)46(44)43-27-15-16-28-45(43)54-47)32-41(33-40)53-59-50(37-22-9-3-10-23-37)56-51(60-53)38-24-11-4-12-25-38/h1-33H
InChIKeyWYXOYSGMBMWPFQ-UHFFFAOYSA-N
MW767.90 g/mol
LogP12.58
Rot. Bonds7

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

6-[3,5-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzo[k]phenanthridine (PubChem CID 122665138) has the molecular formula C53H33N7 and a molecular weight of 767.90 g/mol. Its IUPAC name is 6-[3,5-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzo[k]phenanthridine.

Molecular Properties

Compound Name6-[3,5-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzo[k]phenanthridine
PubChem CID122665138
Molecular FormulaC53H33N7
Molecular Weight767.90 g/mol
Exact Mass767.28
IUPAC Name6-[3,5-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzo[k]phenanthridine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc(-c4nc5ccccc5c5c4ccc4ccccc45)c3)n2)cc1
InChIInChI=1S/C53H33N7/c1-5-18-35(19-6-1)48-55-49(36-20-7-2-8-21-36)58-52(57-48)40-31-39(47-44-30-29-34-17-13-14-26-42(34)46(44)43-27-15-16-28-45(43)54-47)32-41(33-40)53-59-50(37-22-9-3-10-23-37)56-51(60-53)38-24-11-4-12-25-38/h1-33H
InChIKeyWYXOYSGMBMWPFQ-UHFFFAOYSA-N
XLogP12.58
TPSA90.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.90
LogP ≤ 512.58
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-[3,5-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzo[k]phenanthridine?
The IUPAC name of 6-[3,5-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzo[k]phenanthridine (CID 122665138) is 6-[3,5-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzo[k]phenanthridine.
What is the SMILES notation for 6-[3,5-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzo[k]phenanthridine?
The canonical SMILES for 6-[3,5-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzo[k]phenanthridine is c1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc(-c4nc5ccccc5c5c4ccc4ccccc45)c3)n2)cc1.
What is the InChIKey of 6-[3,5-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzo[k]phenanthridine?
The InChIKey is WYXOYSGMBMWPFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H33N7/c1-5-18-35(19-6-1)48-55-49(36-20-7-2-8-21-36)58-52(57-48)40-31-39(47-44-30-29-34-17-13-14-26-42(34)46(44)43-27-15-16-28-45(43)54-47)32-41(33-40)53-59-50(37-22-9-3-10-23-37)56-51(60-53)38-24-11-4-12-25-38/h1-33H.
What are the key properties of 6-[3,5-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzo[k]phenanthridine?
6-[3,5-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzo[k]phenanthridine has a molecular weight of 767.90 g/mol, XLogP of 12.58, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3,5-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzo[k]phenanthridine is sourced from PubChem (CID 122665138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).