6-(2-anthracen-2-yl-6-isoquinolin-6-ylpyrimidin-4-yl)isoquinoline

C36H22N4 — CID 154599114

IUPAC6-(2-anthracen-2-yl-6-isoquinolin-6-ylpyrimidin-4-yl)isoquinoline
SMILESc1ccc2cc3cc(-c4nc(-c5ccc6cnccc6c5)cc(-c5ccc6cnccc6c5)n4)ccc3cc2c1
InChIInChI=1S/C36H22N4/c1-2-4-24-18-33-19-30(8-5-25(33)15-23(24)3-1)36-39-34(28-6-9-31-21-37-13-11-26(31)16-28)20-35(40-36)29-7-10-32-22-38-14-12-27(32)17-29/h1-22H
InChIKeyDTPMDZDWIKVLNO-UHFFFAOYSA-N
MW510.60 g/mol
LogP8.88
Rot. Bonds3

About 6-(2-anthracen-2-yl-6-isoquinolin-6-ylpyrimidin-4-yl)isoquinoline

6-(2-anthracen-2-yl-6-isoquinolin-6-ylpyrimidin-4-yl)isoquinoline (PubChem CID 154599114) has the molecular formula C36H22N4 and a molecular weight of 510.60 g/mol. Its IUPAC name is 6-(2-anthracen-2-yl-6-isoquinolin-6-ylpyrimidin-4-yl)isoquinoline.

Molecular Properties

Compound Name6-(2-anthracen-2-yl-6-isoquinolin-6-ylpyrimidin-4-yl)isoquinoline
PubChem CID154599114
Molecular FormulaC36H22N4
Molecular Weight510.60 g/mol
Exact Mass510.18
IUPAC Name6-(2-anthracen-2-yl-6-isoquinolin-6-ylpyrimidin-4-yl)isoquinoline
SMILESc1ccc2cc3cc(-c4nc(-c5ccc6cnccc6c5)cc(-c5ccc6cnccc6c5)n4)ccc3cc2c1
InChIInChI=1S/C36H22N4/c1-2-4-24-18-33-19-30(8-5-25(33)15-23(24)3-1)36-39-34(28-6-9-31-21-37-13-11-26(31)16-28)20-35(40-36)29-7-10-32-22-38-14-12-27(32)17-29/h1-22H
InChIKeyDTPMDZDWIKVLNO-UHFFFAOYSA-N
XLogP8.88
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.60
LogP ≤ 58.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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
4-anthracen-2-yl-6-(4-phenylphenyl)-2-pyridin-4-ylpyrimidine
CID 157079561
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
7-[3-[6-phenyl-2-[3-(3-pyridin-3-ylphenyl)phenyl]pyrimidin-4-yl]phenyl]isoquinoline
CID 166974763
3-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]isoquinoline
CID 118543541
2-(3,5-dipyridin-4-ylphenyl)-4,6-dinaphthalen-2-ylpyrimidine
CID 118582461
7-[4-[3,5-bis(3-naphthalen-2-ylphenyl)phenyl]-6-isoquinolin-7-yl-1,3,5-triazin-2-yl]isoquinoline
CID 118582433
4-(4-bromophenyl)-2,6-dinaphthalen-2-ylpyrimidine
CID 130452830
6-[2,6-di(anthracen-9-yl)-4-pyridinyl]isoquinoline
CID 154599243
4-(4-methylphenyl)-2,6-dinaphthalen-2-ylpyrimidine
CID 118490750

Frequently Asked Questions

What is the IUPAC name of 6-(2-anthracen-2-yl-6-isoquinolin-6-ylpyrimidin-4-yl)isoquinoline?
The IUPAC name of 6-(2-anthracen-2-yl-6-isoquinolin-6-ylpyrimidin-4-yl)isoquinoline (CID 154599114) is 6-(2-anthracen-2-yl-6-isoquinolin-6-ylpyrimidin-4-yl)isoquinoline.
What is the SMILES notation for 6-(2-anthracen-2-yl-6-isoquinolin-6-ylpyrimidin-4-yl)isoquinoline?
The canonical SMILES for 6-(2-anthracen-2-yl-6-isoquinolin-6-ylpyrimidin-4-yl)isoquinoline is c1ccc2cc3cc(-c4nc(-c5ccc6cnccc6c5)cc(-c5ccc6cnccc6c5)n4)ccc3cc2c1.
What is the InChIKey of 6-(2-anthracen-2-yl-6-isoquinolin-6-ylpyrimidin-4-yl)isoquinoline?
The InChIKey is DTPMDZDWIKVLNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22N4/c1-2-4-24-18-33-19-30(8-5-25(33)15-23(24)3-1)36-39-34(28-6-9-31-21-37-13-11-26(31)16-28)20-35(40-36)29-7-10-32-22-38-14-12-27(32)17-29/h1-22H.
What are the key properties of 6-(2-anthracen-2-yl-6-isoquinolin-6-ylpyrimidin-4-yl)isoquinoline?
6-(2-anthracen-2-yl-6-isoquinolin-6-ylpyrimidin-4-yl)isoquinoline has a molecular weight of 510.60 g/mol, XLogP of 8.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-anthracen-2-yl-6-isoquinolin-6-ylpyrimidin-4-yl)isoquinoline is sourced from PubChem (CID 154599114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).