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

C61H37N5 — CID 118332323

IUPAC9-[3-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-5-quinolin-2-ylphenyl]-6-phenylbenzo[k]phenanthridine
SMILESc1ccc(-c2nc3ccccc3c3c2ccc2c(-c4cc(-c5ccc6ccccc6n5)cc(-c5nc(-c6ccc7ccccc7c6)nc(-c6ccc7ccccc7c6)n5)c4)cccc23)cc1
InChIInChI=1S/C61H37N5/c1-2-16-41(17-3-1)58-53-31-30-50-49(21-12-22-51(50)57(53)52-20-9-11-24-56(52)63-58)46-35-47(55-32-29-40-15-8-10-23-54(40)62-55)37-48(36-46)61-65-59(44-27-25-38-13-4-6-18-42(38)33-44)64-60(66-61)45-28-26-39-14-5-7-19-43(39)34-45/h1-37H
InChIKeyXRILRTASGCSPPH-UHFFFAOYSA-N
MW840.00 g/mol
LogP15.58
Rot. Bonds6

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

9-[3-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-5-quinolin-2-ylphenyl]-6-phenylbenzo[k]phenanthridine (PubChem CID 118332323) has the molecular formula C61H37N5 and a molecular weight of 840.00 g/mol. Its IUPAC name is 9-[3-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-5-quinolin-2-ylphenyl]-6-phenylbenzo[k]phenanthridine.

Molecular Properties

Compound Name9-[3-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-5-quinolin-2-ylphenyl]-6-phenylbenzo[k]phenanthridine
PubChem CID118332323
Molecular FormulaC61H37N5
Molecular Weight840.00 g/mol
Exact Mass839.30
IUPAC Name9-[3-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-5-quinolin-2-ylphenyl]-6-phenylbenzo[k]phenanthridine
SMILESc1ccc(-c2nc3ccccc3c3c2ccc2c(-c4cc(-c5ccc6ccccc6n5)cc(-c5nc(-c6ccc7ccccc7c6)nc(-c6ccc7ccccc7c6)n5)c4)cccc23)cc1
InChIInChI=1S/C61H37N5/c1-2-16-41(17-3-1)58-53-31-30-50-49(21-12-22-51(50)57(53)52-20-9-11-24-56(52)63-58)46-35-47(55-32-29-40-15-8-10-23-54(40)62-55)37-48(36-46)61-65-59(44-27-25-38-13-4-6-18-42(38)33-44)64-60(66-61)45-28-26-39-14-5-7-19-43(39)34-45/h1-37H
InChIKeyXRILRTASGCSPPH-UHFFFAOYSA-N
XLogP15.58
TPSA64.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.00
LogP ≤ 515.58
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-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-5-quinolin-2-ylphenyl]-6-phenylbenzo[k]phenanthridine?
The IUPAC name of 9-[3-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-5-quinolin-2-ylphenyl]-6-phenylbenzo[k]phenanthridine (CID 118332323) is 9-[3-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-5-quinolin-2-ylphenyl]-6-phenylbenzo[k]phenanthridine.
What is the SMILES notation for 9-[3-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-5-quinolin-2-ylphenyl]-6-phenylbenzo[k]phenanthridine?
The canonical SMILES for 9-[3-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-5-quinolin-2-ylphenyl]-6-phenylbenzo[k]phenanthridine is c1ccc(-c2nc3ccccc3c3c2ccc2c(-c4cc(-c5ccc6ccccc6n5)cc(-c5nc(-c6ccc7ccccc7c6)nc(-c6ccc7ccccc7c6)n5)c4)cccc23)cc1.
What is the InChIKey of 9-[3-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-5-quinolin-2-ylphenyl]-6-phenylbenzo[k]phenanthridine?
The InChIKey is XRILRTASGCSPPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H37N5/c1-2-16-41(17-3-1)58-53-31-30-50-49(21-12-22-51(50)57(53)52-20-9-11-24-56(52)63-58)46-35-47(55-32-29-40-15-8-10-23-54(40)62-55)37-48(36-46)61-65-59(44-27-25-38-13-4-6-18-42(38)33-44)64-60(66-61)45-28-26-39-14-5-7-19-43(39)34-45/h1-37H.
What are the key properties of 9-[3-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-5-quinolin-2-ylphenyl]-6-phenylbenzo[k]phenanthridine?
9-[3-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-5-quinolin-2-ylphenyl]-6-phenylbenzo[k]phenanthridine has a molecular weight of 840.00 g/mol, XLogP of 15.58, 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-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-5-quinolin-2-ylphenyl]-6-phenylbenzo[k]phenanthridine is sourced from PubChem (CID 118332323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).