8-methyl-4-[4-(6-pyridin-4-ylpyren-1-yl)phenyl]-7,8-dihydroisoquinoline

C37H26N2 — CID 144553804

IUPAC8-methyl-4-[4-(6-pyridin-4-ylpyren-1-yl)phenyl]-7,8-dihydroisoquinoline
SMILESCC1CC=Cc2c(-c3ccc(-c4ccc5ccc6c(-c7ccncc7)ccc7ccc4c5c76)cc3)cncc21
InChIInChI=1S/C37H26N2/c1-23-3-2-4-31-34(23)21-39-22-35(31)25-7-5-24(6-8-25)29-13-9-27-12-16-33-30(26-17-19-38-20-18-26)14-10-28-11-15-32(29)36(27)37(28)33/h2,4-23H,3H2,1H3
InChIKeyBCEASYZNBVKVMF-UHFFFAOYSA-N
MW498.63 g/mol
LogP9.90
Rot. Bonds3

About 8-methyl-4-[4-(6-pyridin-4-ylpyren-1-yl)phenyl]-7,8-dihydroisoquinoline

8-methyl-4-[4-(6-pyridin-4-ylpyren-1-yl)phenyl]-7,8-dihydroisoquinoline (PubChem CID 144553804) has the molecular formula C37H26N2 and a molecular weight of 498.63 g/mol. Its IUPAC name is 8-methyl-4-[4-(6-pyridin-4-ylpyren-1-yl)phenyl]-7,8-dihydroisoquinoline.

Molecular Properties

Compound Name8-methyl-4-[4-(6-pyridin-4-ylpyren-1-yl)phenyl]-7,8-dihydroisoquinoline
PubChem CID144553804
Molecular FormulaC37H26N2
Molecular Weight498.63 g/mol
Exact Mass498.21
IUPAC Name8-methyl-4-[4-(6-pyridin-4-ylpyren-1-yl)phenyl]-7,8-dihydroisoquinoline
SMILESCC1CC=Cc2c(-c3ccc(-c4ccc5ccc6c(-c7ccncc7)ccc7ccc4c5c76)cc3)cncc21
InChIInChI=1S/C37H26N2/c1-23-3-2-4-31-34(23)21-39-22-35(31)25-7-5-24(6-8-25)29-13-9-27-12-16-33-30(26-17-19-38-20-18-26)14-10-28-11-15-32(29)36(27)37(28)33/h2,4-23H,3H2,1H3
InChIKeyBCEASYZNBVKVMF-UHFFFAOYSA-N
XLogP9.90
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.63
LogP ≤ 59.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[3-[4-[(5Z,7E)-10-methyl-9,10-dihydrobenzo[8]annulen-3-yl]phenyl]phenyl]phenyl]pyrene
CID 143388595
2-(2-methylphenyl)-4-(4-pyren-1-ylphenyl)-6-(4-pyridin-4-ylphenyl)-1,3,5-triazine
CID 130263080
2-(4-naphthalen-1-ylphenyl)-4-pyren-1-yl-6-(4-pyridin-4-ylphenyl)-1,3,5-triazine
CID 130264412
4-[6-[4-[(1E,3E)-1-ethenyl-3-[4-(6-pyridin-4-ylpyren-1-yl)phenyl]penta-1,3-dienyl]phenyl]pyren-1-yl]pyridine
CID 143388588
N-[(1Z)-buta-1,3-dienyl]ethanimine;ethane;4-[6-(4-pyridin-4-ylphenyl)pyren-1-yl]pyridine
CID 144553842
7-(14-isoquinolin-7-yl-6-pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13,15,17-nonaenyl)isoquinoline
CID 59845260
(Z)-prop-1-en-1-amine;3-[8-(4-pyridin-3-ylphenyl)pyren-1-yl]pyridine
CID 144553772
4-(4-phenylphenyl)-6-(4-pyren-1-ylphenyl)-2-(4-pyridin-4-ylphenyl)pyrimidine
CID 130264041
2-phenyl-4-(4-pyren-1-ylphenyl)-6-(4-pyridin-4-ylphenyl)pyrimidine
CID 130263646
4-[6-(10-benzyl-5-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl)pyren-1-yl]pyridine
CID 123544830
4-[4-pyren-1-yl-6-(4-pyridin-4-ylphenyl)-1,3,5-triazin-2-yl]benzonitrile
CID 130264404
4-[2-[3-(6-phenylpyren-1-yl)phenyl]-6-(2-pyridin-4-ylphenyl)pyrimidin-4-yl]isoquinoline
CID 118314073

Frequently Asked Questions

What is the IUPAC name of 8-methyl-4-[4-(6-pyridin-4-ylpyren-1-yl)phenyl]-7,8-dihydroisoquinoline?
The IUPAC name of 8-methyl-4-[4-(6-pyridin-4-ylpyren-1-yl)phenyl]-7,8-dihydroisoquinoline (CID 144553804) is 8-methyl-4-[4-(6-pyridin-4-ylpyren-1-yl)phenyl]-7,8-dihydroisoquinoline.
What is the SMILES notation for 8-methyl-4-[4-(6-pyridin-4-ylpyren-1-yl)phenyl]-7,8-dihydroisoquinoline?
The canonical SMILES for 8-methyl-4-[4-(6-pyridin-4-ylpyren-1-yl)phenyl]-7,8-dihydroisoquinoline is CC1CC=Cc2c(-c3ccc(-c4ccc5ccc6c(-c7ccncc7)ccc7ccc4c5c76)cc3)cncc21.
What is the InChIKey of 8-methyl-4-[4-(6-pyridin-4-ylpyren-1-yl)phenyl]-7,8-dihydroisoquinoline?
The InChIKey is BCEASYZNBVKVMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H26N2/c1-23-3-2-4-31-34(23)21-39-22-35(31)25-7-5-24(6-8-25)29-13-9-27-12-16-33-30(26-17-19-38-20-18-26)14-10-28-11-15-32(29)36(27)37(28)33/h2,4-23H,3H2,1H3.
What are the key properties of 8-methyl-4-[4-(6-pyridin-4-ylpyren-1-yl)phenyl]-7,8-dihydroisoquinoline?
8-methyl-4-[4-(6-pyridin-4-ylpyren-1-yl)phenyl]-7,8-dihydroisoquinoline has a molecular weight of 498.63 g/mol, XLogP of 9.90, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-4-[4-(6-pyridin-4-ylpyren-1-yl)phenyl]-7,8-dihydroisoquinoline is sourced from PubChem (CID 144553804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).