6-[2,6-di(anthracen-9-yl)-4-pyridinyl]isoquinoline

C42H26N2 — CID 154599243

IUPAC6-[2,6-di(anthracen-9-yl)-4-pyridinyl]isoquinoline
SMILESc1ccc2c(-c3cc(-c4ccc5cnccc5c4)cc(-c4c5ccccc5cc5ccccc45)n3)c3ccccc3cc2c1
InChIInChI=1S/C42H26N2/c1-5-13-35-29(9-1)22-30-10-2-6-14-36(30)41(35)39-24-34(27-17-18-33-26-43-20-19-28(33)21-27)25-40(44-39)42-37-15-7-3-11-31(37)23-32-12-4-8-16-38(32)42/h1-26H
InChIKeyLCNBEDZSUSDLHI-UHFFFAOYSA-N
MW558.68 g/mol
LogP11.24
Rot. Bonds3

About 6-[2,6-di(anthracen-9-yl)-4-pyridinyl]isoquinoline

6-[2,6-di(anthracen-9-yl)-4-pyridinyl]isoquinoline (PubChem CID 154599243) has the molecular formula C42H26N2 and a molecular weight of 558.68 g/mol. Its IUPAC name is 6-[2,6-di(anthracen-9-yl)-4-pyridinyl]isoquinoline.

Molecular Properties

Compound Name6-[2,6-di(anthracen-9-yl)-4-pyridinyl]isoquinoline
PubChem CID154599243
Molecular FormulaC42H26N2
Molecular Weight558.68 g/mol
Exact Mass558.21
IUPAC Name6-[2,6-di(anthracen-9-yl)-4-pyridinyl]isoquinoline
SMILESc1ccc2c(-c3cc(-c4ccc5cnccc5c4)cc(-c4c5ccccc5cc5ccccc45)n3)c3ccccc3cc2c1
InChIInChI=1S/C42H26N2/c1-5-13-35-29(9-1)22-30-10-2-6-14-36(30)41(35)39-24-34(27-17-18-33-26-43-20-19-28(33)21-27)25-40(44-39)42-37-15-7-3-11-31(37)23-32-12-4-8-16-38(32)42/h1-26H
InChIKeyLCNBEDZSUSDLHI-UHFFFAOYSA-N
XLogP11.24
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.68
LogP ≤ 511.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-[2,6-di(anthracen-2-yl)-4-pyridinyl]isoquinoline
CID 154599146
7-(4-anthracen-2-yl-6-isoquinolin-7-yl-2-pyridinyl)isoquinoline
CID 154599160
6-naphthalen-2-ylisoquinoline
CID 59724414
6-(2-anthracen-2-yl-6-isoquinolin-6-ylpyrimidin-4-yl)isoquinoline
CID 154599114
6-(3-isoquinolin-6-ylbenzo[c]phenanthren-8-yl)isoquinoline
CID 121287378
4-anthracen-9-yl-2-[4-[4-(4-anthracen-9-yl-6-naphthalen-2-ylpyrimidin-2-yl)phenyl]phenyl]-6-naphthalen-2-ylpyrimidine
CID 88557833
6-(3-fluoranthen-3-ylphenyl)isoquinoline
CID 121287554
9-(7-naphthalen-2-ylnaphthalen-2-yl)anthracene
CID 86701353
9-azaoctacyclo[16.16.0.03,16.05,14.07,12.020,33.022,31.024,29]tetratriaconta-1(34),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32-heptadecaene
CID 91751532
10-(4-naphthalen-2-ylphenyl)-5-phenylbenzo[g]isoquinoline
CID 59183268
7-[4-[3,5-bis(3-naphthalen-2-ylphenyl)phenyl]-6-isoquinolin-7-yl-1,3,5-triazin-2-yl]isoquinoline
CID 118582433
6-[2,6-di(anthracen-1-yl)-4-pyridinyl]-1,2,3,4-benzotetrazine;6-[2,6-di(anthracen-2-yl)-4-pyridinyl]-1,2,3,4-benzotetrazine;6-[2,6-di(anthracen-9-yl)-4-pyridinyl]-1,2,3,4-benzotetrazine
CID 162098474

Frequently Asked Questions

What is the IUPAC name of 6-[2,6-di(anthracen-9-yl)-4-pyridinyl]isoquinoline?
The IUPAC name of 6-[2,6-di(anthracen-9-yl)-4-pyridinyl]isoquinoline (CID 154599243) is 6-[2,6-di(anthracen-9-yl)-4-pyridinyl]isoquinoline.
What is the SMILES notation for 6-[2,6-di(anthracen-9-yl)-4-pyridinyl]isoquinoline?
The canonical SMILES for 6-[2,6-di(anthracen-9-yl)-4-pyridinyl]isoquinoline is c1ccc2c(-c3cc(-c4ccc5cnccc5c4)cc(-c4c5ccccc5cc5ccccc45)n3)c3ccccc3cc2c1.
What is the InChIKey of 6-[2,6-di(anthracen-9-yl)-4-pyridinyl]isoquinoline?
The InChIKey is LCNBEDZSUSDLHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26N2/c1-5-13-35-29(9-1)22-30-10-2-6-14-36(30)41(35)39-24-34(27-17-18-33-26-43-20-19-28(33)21-27)25-40(44-39)42-37-15-7-3-11-31(37)23-32-12-4-8-16-38(32)42/h1-26H.
What are the key properties of 6-[2,6-di(anthracen-9-yl)-4-pyridinyl]isoquinoline?
6-[2,6-di(anthracen-9-yl)-4-pyridinyl]isoquinoline has a molecular weight of 558.68 g/mol, XLogP of 11.24, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2,6-di(anthracen-9-yl)-4-pyridinyl]isoquinoline is sourced from PubChem (CID 154599243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).