6-[4-[6-[4-isoquinolin-6-yl-6-(4-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]pyren-1-yl]-6-(4-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]isoquinoline

C62H36N10 — CID 146230622

IUPAC6-[4-[6-[4-isoquinolin-6-yl-6-(4-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]pyren-1-yl]-6-(4-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]isoquinoline
SMILESc1ccc(-c2ccc(-c3nc(-c4ccc5cnccc5c4)nc(-c4ccc5ccc6c(-c7nc(-c8ccc(-c9ccccn9)cc8)nc(-c8ccc9cnccc9c8)n7)ccc7ccc4c5c76)n3)cc2)nc1
InChIInChI=1S/C62H36N10/c1-3-29-65-53(5-1)37-7-11-41(12-8-37)57-67-59(45-15-17-47-35-63-31-27-43(47)33-45)71-61(69-57)51-25-21-39-20-24-50-52(26-22-40-19-23-49(51)55(39)56(40)50)62-70-58(42-13-9-38(10-14-42)54-6-2-4-30-66-54)68-60(72-62)46-16-18-48-36-64-32-28-44(48)34-46/h1-36H
InChIKeyCLYYNGKYFDKXOV-UHFFFAOYSA-N
MW921.04 g/mol
LogP14.18
Rot. Bonds8

About 6-[4-[6-[4-isoquinolin-6-yl-6-(4-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]pyren-1-yl]-6-(4-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]isoquinoline

6-[4-[6-[4-isoquinolin-6-yl-6-(4-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]pyren-1-yl]-6-(4-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]isoquinoline (PubChem CID 146230622) has the molecular formula C62H36N10 and a molecular weight of 921.04 g/mol. Its IUPAC name is 6-[4-[6-[4-isoquinolin-6-yl-6-(4-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]pyren-1-yl]-6-(4-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]isoquinoline.

Molecular Properties

Compound Name6-[4-[6-[4-isoquinolin-6-yl-6-(4-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]pyren-1-yl]-6-(4-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]isoquinoline
PubChem CID146230622
Molecular FormulaC62H36N10
Molecular Weight921.04 g/mol
Exact Mass920.31
IUPAC Name6-[4-[6-[4-isoquinolin-6-yl-6-(4-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]pyren-1-yl]-6-(4-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]isoquinoline
SMILESc1ccc(-c2ccc(-c3nc(-c4ccc5cnccc5c4)nc(-c4ccc5ccc6c(-c7nc(-c8ccc(-c9ccccn9)cc8)nc(-c8ccc9cnccc9c8)n7)ccc7ccc4c5c76)n3)cc2)nc1
InChIInChI=1S/C62H36N10/c1-3-29-65-53(5-1)37-7-11-41(12-8-37)57-67-59(45-15-17-47-35-63-31-27-43(47)33-45)71-61(69-57)51-25-21-39-20-24-50-52(26-22-40-19-23-49(51)55(39)56(40)50)62-70-58(42-13-9-38(10-14-42)54-6-2-4-30-66-54)68-60(72-62)46-16-18-48-36-64-32-28-44(48)34-46/h1-36H
InChIKeyCLYYNGKYFDKXOV-UHFFFAOYSA-N
XLogP14.18
TPSA128.90 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500921.04
LogP ≤ 514.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 6-[4-[6-[4-isoquinolin-6-yl-6-(4-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]pyren-1-yl]-6-(4-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]isoquinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[6-[4-isoquinolin-6-yl-6-(4-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]pyren-1-yl]-6-(4-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]isoquinoline?
The IUPAC name of 6-[4-[6-[4-isoquinolin-6-yl-6-(4-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]pyren-1-yl]-6-(4-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]isoquinoline (CID 146230622) is 6-[4-[6-[4-isoquinolin-6-yl-6-(4-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]pyren-1-yl]-6-(4-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]isoquinoline.
What is the SMILES notation for 6-[4-[6-[4-isoquinolin-6-yl-6-(4-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]pyren-1-yl]-6-(4-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]isoquinoline?
The canonical SMILES for 6-[4-[6-[4-isoquinolin-6-yl-6-(4-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]pyren-1-yl]-6-(4-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]isoquinoline is c1ccc(-c2ccc(-c3nc(-c4ccc5cnccc5c4)nc(-c4ccc5ccc6c(-c7nc(-c8ccc(-c9ccccn9)cc8)nc(-c8ccc9cnccc9c8)n7)ccc7ccc4c5c76)n3)cc2)nc1.
What is the InChIKey of 6-[4-[6-[4-isoquinolin-6-yl-6-(4-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]pyren-1-yl]-6-(4-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]isoquinoline?
The InChIKey is CLYYNGKYFDKXOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H36N10/c1-3-29-65-53(5-1)37-7-11-41(12-8-37)57-67-59(45-15-17-47-35-63-31-27-43(47)33-45)71-61(69-57)51-25-21-39-20-24-50-52(26-22-40-19-23-49(51)55(39)56(40)50)62-70-58(42-13-9-38(10-14-42)54-6-2-4-30-66-54)68-60(72-62)46-16-18-48-36-64-32-28-44(48)34-46/h1-36H.
What are the key properties of 6-[4-[6-[4-isoquinolin-6-yl-6-(4-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]pyren-1-yl]-6-(4-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]isoquinoline?
6-[4-[6-[4-isoquinolin-6-yl-6-(4-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]pyren-1-yl]-6-(4-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]isoquinoline has a molecular weight of 921.04 g/mol, XLogP of 14.18, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[6-[4-isoquinolin-6-yl-6-(4-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]pyren-1-yl]-6-(4-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]isoquinoline is sourced from PubChem (CID 146230622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).