8-[4-[4-[3-phenanthren-2-yl-5-(4-pyridin-4-ylphenyl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]isoquinoline

C61H39N5 — CID 122416070

IUPAC8-[4-[4-[3-phenanthren-2-yl-5-(4-pyridin-4-ylphenyl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]isoquinoline
SMILESc1ccc(-c2ccc(-c3nc(-c4ccc(-c5cccc6ccncc56)cc4)nc(-c4cc(-c5ccc(-c6ccncc6)cc5)cc(-c5ccc6c(ccc7ccccc76)c5)c4)n3)cc2)cc1
InChIInChI=1S/C61H39N5/c1-2-7-40(8-3-1)41-17-22-48(23-18-41)59-64-60(49-24-19-47(20-25-49)56-12-6-10-46-31-34-63-39-58(46)56)66-61(65-59)54-37-52(43-15-13-42(14-16-43)44-29-32-62-33-30-44)36-53(38-54)50-27-28-57-51(35-50)26-21-45-9-4-5-11-55(45)57/h1-39H
InChIKeyALJZYLOJPGNZMF-UHFFFAOYSA-N
MW842.02 g/mol
LogP15.46
Rot. Bonds8

About 8-[4-[4-[3-phenanthren-2-yl-5-(4-pyridin-4-ylphenyl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]isoquinoline

8-[4-[4-[3-phenanthren-2-yl-5-(4-pyridin-4-ylphenyl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]isoquinoline (PubChem CID 122416070) has the molecular formula C61H39N5 and a molecular weight of 842.02 g/mol. Its IUPAC name is 8-[4-[4-[3-phenanthren-2-yl-5-(4-pyridin-4-ylphenyl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]isoquinoline.

Molecular Properties

Compound Name8-[4-[4-[3-phenanthren-2-yl-5-(4-pyridin-4-ylphenyl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]isoquinoline
PubChem CID122416070
Molecular FormulaC61H39N5
Molecular Weight842.02 g/mol
Exact Mass841.32
IUPAC Name8-[4-[4-[3-phenanthren-2-yl-5-(4-pyridin-4-ylphenyl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]isoquinoline
SMILESc1ccc(-c2ccc(-c3nc(-c4ccc(-c5cccc6ccncc56)cc4)nc(-c4cc(-c5ccc(-c6ccncc6)cc5)cc(-c5ccc6c(ccc7ccccc76)c5)c4)n3)cc2)cc1
InChIInChI=1S/C61H39N5/c1-2-7-40(8-3-1)41-17-22-48(23-18-41)59-64-60(49-24-19-47(20-25-49)56-12-6-10-46-31-34-63-39-58(46)56)66-61(65-59)54-37-52(43-15-13-42(14-16-43)44-29-32-62-33-30-44)36-53(38-54)50-27-28-57-51(35-50)26-21-45-9-4-5-11-55(45)57/h1-39H
InChIKeyALJZYLOJPGNZMF-UHFFFAOYSA-N
XLogP15.46
TPSA64.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500842.02
LogP ≤ 515.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[4-[4-[3-phenanthren-2-yl-5-(4-pyridin-4-ylphenyl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]isoquinoline?
The IUPAC name of 8-[4-[4-[3-phenanthren-2-yl-5-(4-pyridin-4-ylphenyl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]isoquinoline (CID 122416070) is 8-[4-[4-[3-phenanthren-2-yl-5-(4-pyridin-4-ylphenyl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]isoquinoline.
What is the SMILES notation for 8-[4-[4-[3-phenanthren-2-yl-5-(4-pyridin-4-ylphenyl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]isoquinoline?
The canonical SMILES for 8-[4-[4-[3-phenanthren-2-yl-5-(4-pyridin-4-ylphenyl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]isoquinoline is c1ccc(-c2ccc(-c3nc(-c4ccc(-c5cccc6ccncc56)cc4)nc(-c4cc(-c5ccc(-c6ccncc6)cc5)cc(-c5ccc6c(ccc7ccccc76)c5)c4)n3)cc2)cc1.
What is the InChIKey of 8-[4-[4-[3-phenanthren-2-yl-5-(4-pyridin-4-ylphenyl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]isoquinoline?
The InChIKey is ALJZYLOJPGNZMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H39N5/c1-2-7-40(8-3-1)41-17-22-48(23-18-41)59-64-60(49-24-19-47(20-25-49)56-12-6-10-46-31-34-63-39-58(46)56)66-61(65-59)54-37-52(43-15-13-42(14-16-43)44-29-32-62-33-30-44)36-53(38-54)50-27-28-57-51(35-50)26-21-45-9-4-5-11-55(45)57/h1-39H.
What are the key properties of 8-[4-[4-[3-phenanthren-2-yl-5-(4-pyridin-4-ylphenyl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]isoquinoline?
8-[4-[4-[3-phenanthren-2-yl-5-(4-pyridin-4-ylphenyl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]isoquinoline has a molecular weight of 842.02 g/mol, XLogP of 15.46, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[4-[3-phenanthren-2-yl-5-(4-pyridin-4-ylphenyl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]isoquinoline is sourced from PubChem (CID 122416070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).