6-[4-(9,10-dinaphthalen-1-ylanthracen-2-yl)isoquinolin-1-yl]benzo[k]phenanthridine

C60H36N2 — CID 122665499

IUPAC6-[4-(9,10-dinaphthalen-1-ylanthracen-2-yl)isoquinolin-1-yl]benzo[k]phenanthridine
SMILESc1ccc2c(-c3c4ccccc4c(-c4cccc5ccccc45)c4cc(-c5cnc(-c6nc7ccccc7c7c6ccc6ccccc67)c6ccccc56)ccc34)cccc2c1
InChIInChI=1S/C60H36N2/c1-4-20-41-37(15-1)18-13-28-45(41)57-47-24-8-9-25-48(47)58(46-29-14-19-38-16-2-5-21-42(38)46)53-35-40(32-33-49(53)57)54-36-61-59(50-26-10-7-23-44(50)54)60-52-34-31-39-17-3-6-22-43(39)56(52)51-27-11-12-30-55(51)62-60/h1-36H
InChIKeyAVPMYTFMLOIBHJ-UHFFFAOYSA-N
MW784.96 g/mol
LogP16.37
Rot. Bonds4

About 6-[4-(9,10-dinaphthalen-1-ylanthracen-2-yl)isoquinolin-1-yl]benzo[k]phenanthridine

6-[4-(9,10-dinaphthalen-1-ylanthracen-2-yl)isoquinolin-1-yl]benzo[k]phenanthridine (PubChem CID 122665499) has the molecular formula C60H36N2 and a molecular weight of 784.96 g/mol. Its IUPAC name is 6-[4-(9,10-dinaphthalen-1-ylanthracen-2-yl)isoquinolin-1-yl]benzo[k]phenanthridine.

Molecular Properties

Compound Name6-[4-(9,10-dinaphthalen-1-ylanthracen-2-yl)isoquinolin-1-yl]benzo[k]phenanthridine
PubChem CID122665499
Molecular FormulaC60H36N2
Molecular Weight784.96 g/mol
Exact Mass784.29
IUPAC Name6-[4-(9,10-dinaphthalen-1-ylanthracen-2-yl)isoquinolin-1-yl]benzo[k]phenanthridine
SMILESc1ccc2c(-c3c4ccccc4c(-c4cccc5ccccc45)c4cc(-c5cnc(-c6nc7ccccc7c7c6ccc6ccccc67)c6ccccc56)ccc34)cccc2c1
InChIInChI=1S/C60H36N2/c1-4-20-41-37(15-1)18-13-28-45(41)57-47-24-8-9-25-48(47)58(46-29-14-19-38-16-2-5-21-42(38)46)53-35-40(32-33-49(53)57)54-36-61-59(50-26-10-7-23-44(50)54)60-52-34-31-39-17-3-6-22-43(39)56(52)51-27-11-12-30-55(51)62-60/h1-36H
InChIKeyAVPMYTFMLOIBHJ-UHFFFAOYSA-N
XLogP16.37
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.96
LogP ≤ 516.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

6-[5-(9,10-dinaphthalen-1-ylanthracen-2-yl)quinolin-8-yl]benzo[k]phenanthridine
CID 122665547
6-(4-naphthalen-1-ylisoquinolin-1-yl)benzo[k]phenanthridine;6-(4-naphthalen-2-ylisoquinolin-1-yl)benzo[k]phenanthridine;6-[4-(1-phenylbenzimidazol-2-yl)isoquinolin-1-yl]benzo[k]phenanthridine;6-(4-phenylisoquinolin-1-yl)benzo[k]phenanthridine
CID 159043131
9,10-dinaphthalen-1-yl-2-(2-phenylphenyl)anthracene
CID 58875728
6-(4-isoquinolin-4-ylphenyl)benzo[k]phenanthridine
CID 122665268
21,28-dinaphthalen-1-ylheptacyclo[16.12.0.02,11.03,8.012,17.020,29.022,27]triaconta-1(30),2(11),3,5,7,9,12,14,16,18,20,22,24,26,28-pentadecaene
CID 123857565
12-naphthalen-1-yl-7-(4-naphthalen-2-ylnaphthalen-1-yl)benzo[j]phenanthridine
CID 59183170
2,9-dinaphthalen-1-yl-10-phenylanthracene;9-naphthalen-1-yl-10-phenyl-2-(5-phenylnaphthalen-1-yl)anthracene
CID 162243145
6-[4-(4-naphthalen-1-ylquinazolin-2-yl)phenyl]benzo[k]phenanthridine
CID 122665212
9-naphthalen-1-yl-2-(9-naphthalen-1-yl-10-phenylanthracen-2-yl)-10-phenylanthracene
CID 59557553
6-[4-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]isoquinolin-1-yl]benzo[k]phenanthridine;6-[4-(4,6-dipyridin-4-yl-1,3,5-triazin-2-yl)isoquinolin-1-yl]benzo[k]phenanthridine;6-[4-[4,6-di(quinolin-4-yl)-1,3,5-triazin-2-yl]isoquinolin-1-yl]benzo[k]phenanthridine
CID 159078557
9-naphthalen-1-yl-2-naphthalen-2-yl-10-(2-naphthalen-2-ylphenyl)anthracene
CID 58323226
18-(10-naphthalen-1-ylanthracen-9-yl)-22-phenyl-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene
CID 118546448

Frequently Asked Questions

What is the IUPAC name of 6-[4-(9,10-dinaphthalen-1-ylanthracen-2-yl)isoquinolin-1-yl]benzo[k]phenanthridine?
The IUPAC name of 6-[4-(9,10-dinaphthalen-1-ylanthracen-2-yl)isoquinolin-1-yl]benzo[k]phenanthridine (CID 122665499) is 6-[4-(9,10-dinaphthalen-1-ylanthracen-2-yl)isoquinolin-1-yl]benzo[k]phenanthridine.
What is the SMILES notation for 6-[4-(9,10-dinaphthalen-1-ylanthracen-2-yl)isoquinolin-1-yl]benzo[k]phenanthridine?
The canonical SMILES for 6-[4-(9,10-dinaphthalen-1-ylanthracen-2-yl)isoquinolin-1-yl]benzo[k]phenanthridine is c1ccc2c(-c3c4ccccc4c(-c4cccc5ccccc45)c4cc(-c5cnc(-c6nc7ccccc7c7c6ccc6ccccc67)c6ccccc56)ccc34)cccc2c1.
What is the InChIKey of 6-[4-(9,10-dinaphthalen-1-ylanthracen-2-yl)isoquinolin-1-yl]benzo[k]phenanthridine?
The InChIKey is AVPMYTFMLOIBHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H36N2/c1-4-20-41-37(15-1)18-13-28-45(41)57-47-24-8-9-25-48(47)58(46-29-14-19-38-16-2-5-21-42(38)46)53-35-40(32-33-49(53)57)54-36-61-59(50-26-10-7-23-44(50)54)60-52-34-31-39-17-3-6-22-43(39)56(52)51-27-11-12-30-55(51)62-60/h1-36H.
What are the key properties of 6-[4-(9,10-dinaphthalen-1-ylanthracen-2-yl)isoquinolin-1-yl]benzo[k]phenanthridine?
6-[4-(9,10-dinaphthalen-1-ylanthracen-2-yl)isoquinolin-1-yl]benzo[k]phenanthridine has a molecular weight of 784.96 g/mol, XLogP of 16.37, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(9,10-dinaphthalen-1-ylanthracen-2-yl)isoquinolin-1-yl]benzo[k]phenanthridine is sourced from PubChem (CID 122665499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).