9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-quinolin-2-ylphenyl]-6-phenylbenzo[k]phenanthridine

C53H33N5 — CID 118332325

IUPAC9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-quinolin-2-ylphenyl]-6-phenylbenzo[k]phenanthridine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4ccc5ccccc5n4)cc(-c4cccc5c4ccc4c(-c6ccccc6)nc6ccccc6c45)c3)n2)cc1
InChIInChI=1S/C53H33N5/c1-4-16-35(17-5-1)50-45-29-28-42-41(23-14-24-43(42)49(45)44-22-11-13-26-48(44)55-50)38-31-39(47-30-27-34-15-10-12-25-46(34)54-47)33-40(32-38)53-57-51(36-18-6-2-7-19-36)56-52(58-53)37-20-8-3-9-21-37/h1-33H
InChIKeySKTCKZNQXVDRND-UHFFFAOYSA-N
MW739.88 g/mol
LogP13.28
Rot. Bonds6

About 9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-quinolin-2-ylphenyl]-6-phenylbenzo[k]phenanthridine

9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-quinolin-2-ylphenyl]-6-phenylbenzo[k]phenanthridine (PubChem CID 118332325) has the molecular formula C53H33N5 and a molecular weight of 739.88 g/mol. Its IUPAC name is 9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-quinolin-2-ylphenyl]-6-phenylbenzo[k]phenanthridine.

Molecular Properties

Compound Name9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-quinolin-2-ylphenyl]-6-phenylbenzo[k]phenanthridine
PubChem CID118332325
Molecular FormulaC53H33N5
Molecular Weight739.88 g/mol
Exact Mass739.27
IUPAC Name9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-quinolin-2-ylphenyl]-6-phenylbenzo[k]phenanthridine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4ccc5ccccc5n4)cc(-c4cccc5c4ccc4c(-c6ccccc6)nc6ccccc6c45)c3)n2)cc1
InChIInChI=1S/C53H33N5/c1-4-16-35(17-5-1)50-45-29-28-42-41(23-14-24-43(42)49(45)44-22-11-13-26-48(44)55-50)38-31-39(47-30-27-34-15-10-12-25-46(34)54-47)33-40(32-38)53-57-51(36-18-6-2-7-19-36)56-52(58-53)37-20-8-3-9-21-37/h1-33H
InChIKeySKTCKZNQXVDRND-UHFFFAOYSA-N
XLogP13.28
TPSA64.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.88
LogP ≤ 513.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-quinolin-2-ylphenyl]-6-phenylbenzo[k]phenanthridine?
The IUPAC name of 9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-quinolin-2-ylphenyl]-6-phenylbenzo[k]phenanthridine (CID 118332325) is 9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-quinolin-2-ylphenyl]-6-phenylbenzo[k]phenanthridine.
What is the SMILES notation for 9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-quinolin-2-ylphenyl]-6-phenylbenzo[k]phenanthridine?
The canonical SMILES for 9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-quinolin-2-ylphenyl]-6-phenylbenzo[k]phenanthridine is c1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4ccc5ccccc5n4)cc(-c4cccc5c4ccc4c(-c6ccccc6)nc6ccccc6c45)c3)n2)cc1.
What is the InChIKey of 9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-quinolin-2-ylphenyl]-6-phenylbenzo[k]phenanthridine?
The InChIKey is SKTCKZNQXVDRND-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H33N5/c1-4-16-35(17-5-1)50-45-29-28-42-41(23-14-24-43(42)49(45)44-22-11-13-26-48(44)55-50)38-31-39(47-30-27-34-15-10-12-25-46(34)54-47)33-40(32-38)53-57-51(36-18-6-2-7-19-36)56-52(58-53)37-20-8-3-9-21-37/h1-33H.
What are the key properties of 9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-quinolin-2-ylphenyl]-6-phenylbenzo[k]phenanthridine?
9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-quinolin-2-ylphenyl]-6-phenylbenzo[k]phenanthridine has a molecular weight of 739.88 g/mol, XLogP of 13.28, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-quinolin-2-ylphenyl]-6-phenylbenzo[k]phenanthridine is sourced from PubChem (CID 118332325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).