1-[4-[4-(4-isoquinolin-1-ylphenyl)-6-[3-[4-(5-methyl-2-pyridinyl)phenyl]-5-phenanthren-9-ylphenyl]-1,3,5-triazin-2-yl]phenyl]isoquinoline

C65H42N6 — CID 122416182

IUPAC1-[4-[4-(4-isoquinolin-1-ylphenyl)-6-[3-[4-(5-methyl-2-pyridinyl)phenyl]-5-phenanthren-9-ylphenyl]-1,3,5-triazin-2-yl]phenyl]isoquinoline
SMILESCc1ccc(-c2ccc(-c3cc(-c4nc(-c5ccc(-c6nccc7ccccc67)cc5)nc(-c5ccc(-c6nccc7ccccc67)cc5)n4)cc(-c4cc5ccccc5c5ccccc45)c3)cc2)nc1
InChIInChI=1S/C65H42N6/c1-41-18-31-60(68-40-41)45-21-19-42(20-22-45)51-36-52(59-39-50-12-4-5-13-54(50)57-16-8-9-17-58(57)59)38-53(37-51)65-70-63(48-27-23-46(24-28-48)61-55-14-6-2-10-43(55)32-34-66-61)69-64(71-65)49-29-25-47(26-30-49)62-56-15-7-3-11-44(56)33-35-67-62/h2-40H,1H3
InChIKeyUBLMSBMCFWDRKP-UHFFFAOYSA-N
MW907.09 g/mol
LogP16.31
Rot. Bonds8

About 1-[4-[4-(4-isoquinolin-1-ylphenyl)-6-[3-[4-(5-methyl-2-pyridinyl)phenyl]-5-phenanthren-9-ylphenyl]-1,3,5-triazin-2-yl]phenyl]isoquinoline

1-[4-[4-(4-isoquinolin-1-ylphenyl)-6-[3-[4-(5-methyl-2-pyridinyl)phenyl]-5-phenanthren-9-ylphenyl]-1,3,5-triazin-2-yl]phenyl]isoquinoline (PubChem CID 122416182) has the molecular formula C65H42N6 and a molecular weight of 907.09 g/mol. Its IUPAC name is 1-[4-[4-(4-isoquinolin-1-ylphenyl)-6-[3-[4-(5-methyl-2-pyridinyl)phenyl]-5-phenanthren-9-ylphenyl]-1,3,5-triazin-2-yl]phenyl]isoquinoline.

Molecular Properties

Compound Name1-[4-[4-(4-isoquinolin-1-ylphenyl)-6-[3-[4-(5-methyl-2-pyridinyl)phenyl]-5-phenanthren-9-ylphenyl]-1,3,5-triazin-2-yl]phenyl]isoquinoline
PubChem CID122416182
Molecular FormulaC65H42N6
Molecular Weight907.09 g/mol
Exact Mass906.35
IUPAC Name1-[4-[4-(4-isoquinolin-1-ylphenyl)-6-[3-[4-(5-methyl-2-pyridinyl)phenyl]-5-phenanthren-9-ylphenyl]-1,3,5-triazin-2-yl]phenyl]isoquinoline
SMILESCc1ccc(-c2ccc(-c3cc(-c4nc(-c5ccc(-c6nccc7ccccc67)cc5)nc(-c5ccc(-c6nccc7ccccc67)cc5)n4)cc(-c4cc5ccccc5c5ccccc45)c3)cc2)nc1
InChIInChI=1S/C65H42N6/c1-41-18-31-60(68-40-41)45-21-19-42(20-22-45)51-36-52(59-39-50-12-4-5-13-54(50)57-16-8-9-17-58(57)59)38-53(37-51)65-70-63(48-27-23-46(24-28-48)61-55-14-6-2-10-43(55)32-34-66-61)69-64(71-65)49-29-25-47(26-30-49)62-56-15-7-3-11-44(56)33-35-67-62/h2-40H,1H3
InChIKeyUBLMSBMCFWDRKP-UHFFFAOYSA-N
XLogP16.31
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500907.09
LogP ≤ 516.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 1-[4-[4-(4-isoquinolin-1-ylphenyl)-6-[3-[4-(5-methyl-2-pyridinyl)phenyl]-5-phenanthren-9-ylphenyl]-1,3,5-triazin-2-yl]phenyl]isoquinoline?
The IUPAC name of 1-[4-[4-(4-isoquinolin-1-ylphenyl)-6-[3-[4-(5-methyl-2-pyridinyl)phenyl]-5-phenanthren-9-ylphenyl]-1,3,5-triazin-2-yl]phenyl]isoquinoline (CID 122416182) is 1-[4-[4-(4-isoquinolin-1-ylphenyl)-6-[3-[4-(5-methyl-2-pyridinyl)phenyl]-5-phenanthren-9-ylphenyl]-1,3,5-triazin-2-yl]phenyl]isoquinoline.
What is the SMILES notation for 1-[4-[4-(4-isoquinolin-1-ylphenyl)-6-[3-[4-(5-methyl-2-pyridinyl)phenyl]-5-phenanthren-9-ylphenyl]-1,3,5-triazin-2-yl]phenyl]isoquinoline?
The canonical SMILES for 1-[4-[4-(4-isoquinolin-1-ylphenyl)-6-[3-[4-(5-methyl-2-pyridinyl)phenyl]-5-phenanthren-9-ylphenyl]-1,3,5-triazin-2-yl]phenyl]isoquinoline is Cc1ccc(-c2ccc(-c3cc(-c4nc(-c5ccc(-c6nccc7ccccc67)cc5)nc(-c5ccc(-c6nccc7ccccc67)cc5)n4)cc(-c4cc5ccccc5c5ccccc45)c3)cc2)nc1.
What is the InChIKey of 1-[4-[4-(4-isoquinolin-1-ylphenyl)-6-[3-[4-(5-methyl-2-pyridinyl)phenyl]-5-phenanthren-9-ylphenyl]-1,3,5-triazin-2-yl]phenyl]isoquinoline?
The InChIKey is UBLMSBMCFWDRKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H42N6/c1-41-18-31-60(68-40-41)45-21-19-42(20-22-45)51-36-52(59-39-50-12-4-5-13-54(50)57-16-8-9-17-58(57)59)38-53(37-51)65-70-63(48-27-23-46(24-28-48)61-55-14-6-2-10-43(55)32-34-66-61)69-64(71-65)49-29-25-47(26-30-49)62-56-15-7-3-11-44(56)33-35-67-62/h2-40H,1H3.
What are the key properties of 1-[4-[4-(4-isoquinolin-1-ylphenyl)-6-[3-[4-(5-methyl-2-pyridinyl)phenyl]-5-phenanthren-9-ylphenyl]-1,3,5-triazin-2-yl]phenyl]isoquinoline?
1-[4-[4-(4-isoquinolin-1-ylphenyl)-6-[3-[4-(5-methyl-2-pyridinyl)phenyl]-5-phenanthren-9-ylphenyl]-1,3,5-triazin-2-yl]phenyl]isoquinoline has a molecular weight of 907.09 g/mol, XLogP of 16.31, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(4-isoquinolin-1-ylphenyl)-6-[3-[4-(5-methyl-2-pyridinyl)phenyl]-5-phenanthren-9-ylphenyl]-1,3,5-triazin-2-yl]phenyl]isoquinoline is sourced from PubChem (CID 122416182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).