4-[4-[2,6-bis(4-naphthalen-2-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline;4-[4-[2,6-bis(4-phenanthren-9-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline

C110H70N6 — CID 162142337

IUPAC4-[4-[2,6-bis(4-naphthalen-2-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline;4-[4-[2,6-bis(4-phenanthren-9-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline
SMILESc1ccc2c(-c3ccc(-c4cc(-c5ccc(-c6cc7ccccc7c7ccccc67)cc5)nc(-c5ccc(-c6cc7ccccc7c7ccccc67)cc5)n4)cc3)cncc2c1.c1ccc2cc(-c3ccc(-c4cc(-c5ccc(-c6cncc7ccccc67)cc5)nc(-c5ccc(-c6ccc7ccccc7c6)cc5)n4)cc3)ccc2c1
InChIInChI=1S/C59H37N3.C51H33N3/c1-4-14-47-44(11-1)33-54(52-19-9-7-17-50(47)52)38-21-27-41(28-22-38)57-35-58(42-29-23-40(24-30-42)56-37-60-36-46-13-3-6-16-49(46)56)62-59(61-57)43-31-25-39(26-32-43)55-34-45-12-2-5-15-48(45)51-18-8-10-20-53(51)55;1-3-9-42-29-44(27-17-34(42)7-1)36-13-21-39(22-14-36)49-31-50(40-23-19-38(20-24-40)48-33-52-32-46-11-5-6-12-47(46)48)54-51(53-49)41-25-15-37(16-26-41)45-28-18-35-8-2-4-10-43(35)30-45/h1-37H;1-33H
InChIKeyZKBZPIGYVFNDHL-UHFFFAOYSA-N
MW1475.81 g/mol
LogP28.97
Rot. Bonds12

About 4-[4-[2,6-bis(4-naphthalen-2-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline;4-[4-[2,6-bis(4-phenanthren-9-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline

4-[4-[2,6-bis(4-naphthalen-2-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline;4-[4-[2,6-bis(4-phenanthren-9-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline (PubChem CID 162142337) has the molecular formula C110H70N6 and a molecular weight of 1475.81 g/mol. Its IUPAC name is 4-[4-[2,6-bis(4-naphthalen-2-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline;4-[4-[2,6-bis(4-phenanthren-9-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline.

Molecular Properties

Compound Name4-[4-[2,6-bis(4-naphthalen-2-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline;4-[4-[2,6-bis(4-phenanthren-9-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline
PubChem CID162142337
Molecular FormulaC110H70N6
Molecular Weight1475.81 g/mol
Exact Mass1474.57
IUPAC Name4-[4-[2,6-bis(4-naphthalen-2-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline;4-[4-[2,6-bis(4-phenanthren-9-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline
SMILESc1ccc2c(-c3ccc(-c4cc(-c5ccc(-c6cc7ccccc7c7ccccc67)cc5)nc(-c5ccc(-c6cc7ccccc7c7ccccc67)cc5)n4)cc3)cncc2c1.c1ccc2cc(-c3ccc(-c4cc(-c5ccc(-c6cncc7ccccc67)cc5)nc(-c5ccc(-c6ccc7ccccc7c6)cc5)n4)cc3)ccc2c1
InChIInChI=1S/C59H37N3.C51H33N3/c1-4-14-47-44(11-1)33-54(52-19-9-7-17-50(47)52)38-21-27-41(28-22-38)57-35-58(42-29-23-40(24-30-42)56-37-60-36-46-13-3-6-16-49(46)56)62-59(61-57)43-31-25-39(26-32-43)55-34-45-12-2-5-15-48(45)51-18-8-10-20-53(51)55;1-3-9-42-29-44(27-17-34(42)7-1)36-13-21-39(22-14-36)49-31-50(40-23-19-38(20-24-40)48-33-52-32-46-11-5-6-12-47(46)48)54-51(53-49)41-25-15-37(16-26-41)45-28-18-35-8-2-4-10-43(35)30-45/h1-37H;1-33H
InChIKeyZKBZPIGYVFNDHL-UHFFFAOYSA-N
XLogP28.97
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms116
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001475.81
LogP ≤ 528.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[4-[2,6-bis(4-naphthalen-2-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline;4-[4-[2,6-bis(4-phenanthren-9-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline with MolForge

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Related Compounds

4-[4-[6-(4-naphthalen-2-ylphenyl)-2-(4-phenanthren-9-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline
CID 121384410
4-[4-[6-(3-naphthalen-2-ylphenyl)-2-(4-phenanthren-9-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline;4-[4-[2-(3-phenanthren-9-ylphenyl)-6-(4-phenanthren-9-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline
CID 159478984
4-[4-[2-(3-naphthalen-2-ylphenyl)-6-(4-naphthalen-1-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline;4-[4-[6-(4-naphthalen-1-ylphenyl)-2-(4-naphthalen-2-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline;4-[4-[2-(3-phenanthren-9-ylphenyl)-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]isoquinoline
CID 160657803
4-[4-[6-(3-naphthalen-2-ylphenyl)-2-(4-naphthalen-1-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline;4-[4-[6-(3-naphthalen-2-ylphenyl)-2-(3-phenanthren-9-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline;4-[4-[2-(3-phenanthren-9-ylphenyl)-6-(4-phenanthren-9-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline
CID 158377697
4-[4-[2-(3-naphthalen-2-ylphenyl)-6-(4-naphthalen-2-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline
CID 121477566
4-[4-[2-(3-phenanthren-9-ylphenyl)-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]isoquinoline
CID 121477601
4-[4-[2-(3-naphthalen-2-ylphenyl)-6-(4-naphthalen-1-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline
CID 121477683
4-[4-[4-[6-naphthalen-1-yl-2-(3-phenanthren-9-ylphenyl)pyrimidin-4-yl]phenyl]phenyl]isoquinoline
CID 146382670
4-[4-[4-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]isoquinoline
CID 165168443
4,6-di(phenanthren-9-yl)-2-(4-pyridin-2-ylphenyl)pyrimidine;4-[4-[4-phenanthren-9-yl-6-(4-phenanthren-9-ylphenyl)pyrimidin-2-yl]phenyl]isoquinoline;3-[4-[4-phenanthren-9-yl-6-(4-phenanthren-9-ylphenyl)pyrimidin-2-yl]phenyl]quinoline
CID 158353783
4-[4-(4-phenyl-6-triphenylen-2-ylpyrimidin-2-yl)phenyl]isoquinoline
CID 130265015
4-[4-[3-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-5-(4-isoquinolin-4-ylphenyl)phenyl]phenyl]isoquinoline
CID 118582428

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2,6-bis(4-naphthalen-2-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline;4-[4-[2,6-bis(4-phenanthren-9-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline?
The IUPAC name of 4-[4-[2,6-bis(4-naphthalen-2-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline;4-[4-[2,6-bis(4-phenanthren-9-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline (CID 162142337) is 4-[4-[2,6-bis(4-naphthalen-2-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline;4-[4-[2,6-bis(4-phenanthren-9-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline.
What is the SMILES notation for 4-[4-[2,6-bis(4-naphthalen-2-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline;4-[4-[2,6-bis(4-phenanthren-9-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline?
The canonical SMILES for 4-[4-[2,6-bis(4-naphthalen-2-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline;4-[4-[2,6-bis(4-phenanthren-9-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline is c1ccc2c(-c3ccc(-c4cc(-c5ccc(-c6cc7ccccc7c7ccccc67)cc5)nc(-c5ccc(-c6cc7ccccc7c7ccccc67)cc5)n4)cc3)cncc2c1.c1ccc2cc(-c3ccc(-c4cc(-c5ccc(-c6cncc7ccccc67)cc5)nc(-c5ccc(-c6ccc7ccccc7c6)cc5)n4)cc3)ccc2c1.
What is the InChIKey of 4-[4-[2,6-bis(4-naphthalen-2-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline;4-[4-[2,6-bis(4-phenanthren-9-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline?
The InChIKey is ZKBZPIGYVFNDHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H37N3.C51H33N3/c1-4-14-47-44(11-1)33-54(52-19-9-7-17-50(47)52)38-21-27-41(28-22-38)57-35-58(42-29-23-40(24-30-42)56-37-60-36-46-13-3-6-16-49(46)56)62-59(61-57)43-31-25-39(26-32-43)55-34-45-12-2-5-15-48(45)51-18-8-10-20-53(51)55;1-3-9-42-29-44(27-17-34(42)7-1)36-13-21-39(22-14-36)49-31-50(40-23-19-38(20-24-40)48-33-52-32-46-11-5-6-12-47(46)48)54-51(53-49)41-25-15-37(16-26-41)45-28-18-35-8-2-4-10-43(35)30-45/h1-37H;1-33H.
What are the key properties of 4-[4-[2,6-bis(4-naphthalen-2-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline;4-[4-[2,6-bis(4-phenanthren-9-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline?
4-[4-[2,6-bis(4-naphthalen-2-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline;4-[4-[2,6-bis(4-phenanthren-9-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline has a molecular weight of 1475.81 g/mol, XLogP of 28.97, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2,6-bis(4-naphthalen-2-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline;4-[4-[2,6-bis(4-phenanthren-9-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline is sourced from PubChem (CID 162142337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).