8-[4,6-bis(4-quinolin-2-ylphenyl)-1,3,5-triazin-2-yl]-6-naphthalen-2-ylbenzo[k]phenanthridine

C60H36N6 — CID 122665259

IUPAC8-[4,6-bis(4-quinolin-2-ylphenyl)-1,3,5-triazin-2-yl]-6-naphthalen-2-ylbenzo[k]phenanthridine
SMILESc1ccc2cc(-c3nc4ccccc4c4c3cc(-c3nc(-c5ccc(-c6ccc7ccccc7n6)cc5)nc(-c5ccc(-c6ccc7ccccc7n6)cc5)n3)c3ccccc34)ccc2c1
InChIInChI=1S/C60H36N6/c1-2-14-44-35-45(30-21-37(44)11-1)57-50-36-49(46-15-5-6-16-47(46)56(50)48-17-7-10-20-55(48)63-57)60-65-58(42-26-22-40(23-27-42)53-33-31-38-12-3-8-18-51(38)61-53)64-59(66-60)43-28-24-41(25-29-43)54-34-32-39-13-4-9-19-52(39)62-54/h1-36H
InChIKeyANTOSQGRTRMMTN-UHFFFAOYSA-N
MW840.99 g/mol
LogP14.98
Rot. Bonds6

About 8-[4,6-bis(4-quinolin-2-ylphenyl)-1,3,5-triazin-2-yl]-6-naphthalen-2-ylbenzo[k]phenanthridine

8-[4,6-bis(4-quinolin-2-ylphenyl)-1,3,5-triazin-2-yl]-6-naphthalen-2-ylbenzo[k]phenanthridine (PubChem CID 122665259) has the molecular formula C60H36N6 and a molecular weight of 840.99 g/mol. Its IUPAC name is 8-[4,6-bis(4-quinolin-2-ylphenyl)-1,3,5-triazin-2-yl]-6-naphthalen-2-ylbenzo[k]phenanthridine.

Molecular Properties

Compound Name8-[4,6-bis(4-quinolin-2-ylphenyl)-1,3,5-triazin-2-yl]-6-naphthalen-2-ylbenzo[k]phenanthridine
PubChem CID122665259
Molecular FormulaC60H36N6
Molecular Weight840.99 g/mol
Exact Mass840.30
IUPAC Name8-[4,6-bis(4-quinolin-2-ylphenyl)-1,3,5-triazin-2-yl]-6-naphthalen-2-ylbenzo[k]phenanthridine
SMILESc1ccc2cc(-c3nc4ccccc4c4c3cc(-c3nc(-c5ccc(-c6ccc7ccccc7n6)cc5)nc(-c5ccc(-c6ccc7ccccc7n6)cc5)n3)c3ccccc34)ccc2c1
InChIInChI=1S/C60H36N6/c1-2-14-44-35-45(30-21-37(44)11-1)57-50-36-49(46-15-5-6-16-47(46)56(50)48-17-7-10-20-55(48)63-57)60-65-58(42-26-22-40(23-27-42)53-33-31-38-12-3-8-18-51(38)61-53)64-59(66-60)43-28-24-41(25-29-43)54-34-32-39-13-4-9-19-52(39)62-54/h1-36H
InChIKeyANTOSQGRTRMMTN-UHFFFAOYSA-N
XLogP14.98
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.99
LogP ≤ 514.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[4,6-bis(4-quinolin-2-ylphenyl)-1,3,5-triazin-2-yl]-6-naphthalen-2-ylbenzo[k]phenanthridine?
The IUPAC name of 8-[4,6-bis(4-quinolin-2-ylphenyl)-1,3,5-triazin-2-yl]-6-naphthalen-2-ylbenzo[k]phenanthridine (CID 122665259) is 8-[4,6-bis(4-quinolin-2-ylphenyl)-1,3,5-triazin-2-yl]-6-naphthalen-2-ylbenzo[k]phenanthridine.
What is the SMILES notation for 8-[4,6-bis(4-quinolin-2-ylphenyl)-1,3,5-triazin-2-yl]-6-naphthalen-2-ylbenzo[k]phenanthridine?
The canonical SMILES for 8-[4,6-bis(4-quinolin-2-ylphenyl)-1,3,5-triazin-2-yl]-6-naphthalen-2-ylbenzo[k]phenanthridine is c1ccc2cc(-c3nc4ccccc4c4c3cc(-c3nc(-c5ccc(-c6ccc7ccccc7n6)cc5)nc(-c5ccc(-c6ccc7ccccc7n6)cc5)n3)c3ccccc34)ccc2c1.
What is the InChIKey of 8-[4,6-bis(4-quinolin-2-ylphenyl)-1,3,5-triazin-2-yl]-6-naphthalen-2-ylbenzo[k]phenanthridine?
The InChIKey is ANTOSQGRTRMMTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H36N6/c1-2-14-44-35-45(30-21-37(44)11-1)57-50-36-49(46-15-5-6-16-47(46)56(50)48-17-7-10-20-55(48)63-57)60-65-58(42-26-22-40(23-27-42)53-33-31-38-12-3-8-18-51(38)61-53)64-59(66-60)43-28-24-41(25-29-43)54-34-32-39-13-4-9-19-52(39)62-54/h1-36H.
What are the key properties of 8-[4,6-bis(4-quinolin-2-ylphenyl)-1,3,5-triazin-2-yl]-6-naphthalen-2-ylbenzo[k]phenanthridine?
8-[4,6-bis(4-quinolin-2-ylphenyl)-1,3,5-triazin-2-yl]-6-naphthalen-2-ylbenzo[k]phenanthridine has a molecular weight of 840.99 g/mol, XLogP of 14.98, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4,6-bis(4-quinolin-2-ylphenyl)-1,3,5-triazin-2-yl]-6-naphthalen-2-ylbenzo[k]phenanthridine is sourced from PubChem (CID 122665259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).