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

C165H105N9 — CID 158377697

IUPAC4-[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
SMILESc1cc(-c2ccc3ccccc3c2)cc(-c2cc(-c3ccc(-c4cncc5ccccc45)cc3)nc(-c3ccc(-c4cccc5ccccc45)cc3)n2)c1.c1cc(-c2ccc3ccccc3c2)cc(-c2cc(-c3ccc(-c4cncc5ccccc45)cc3)nc(-c3cccc(-c4cc5ccccc5c5ccccc45)c3)n2)c1.c1cc(-c2nc(-c3ccc(-c4cncc5ccccc45)cc3)cc(-c3ccc(-c4cc5ccccc5c5ccccc45)cc3)n2)cc(-c2cc3ccccc3c3ccccc23)c1
InChIInChI=1S/C59H37N3.C55H35N3.C51H33N3/c1-4-17-47-43(12-1)33-54(52-22-9-7-20-50(47)52)38-24-28-40(29-25-38)57-35-58(41-30-26-39(27-31-41)56-37-60-36-46-14-3-6-19-49(46)56)62-59(61-57)45-16-11-15-42(32-45)55-34-44-13-2-5-18-48(44)51-21-8-10-23-53(51)55;1-2-12-39-29-41(28-23-36(39)11-1)40-15-9-17-44(30-40)54-33-53(38-26-24-37(25-27-38)52-35-56-34-46-14-4-6-20-48(46)52)57-55(58-54)45-18-10-16-42(31-45)51-32-43-13-3-5-19-47(43)49-21-7-8-22-50(49)51;1-2-11-40-29-42(28-19-34(40)9-1)41-14-7-15-43(30-41)50-31-49(38-24-20-37(21-25-38)48-33-52-32-44-12-4-6-17-47(44)48)53-51(54-50)39-26-22-36(23-27-39)46-18-8-13-35-10-3-5-16-45(35)46/h1-37H;1-35H;1-33H
InChIKeyGVKCRDRDWAKJLB-UHFFFAOYSA-N
MW2213.72 g/mol
LogP43.46
Rot. Bonds18

About 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

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 (PubChem CID 158377697) has the molecular formula C165H105N9 and a molecular weight of 2213.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID158377697
Molecular FormulaC165H105N9
Molecular Weight2213.72 g/mol
Exact Mass2211.85
IUPAC Name4-[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
SMILESc1cc(-c2ccc3ccccc3c2)cc(-c2cc(-c3ccc(-c4cncc5ccccc45)cc3)nc(-c3ccc(-c4cccc5ccccc45)cc3)n2)c1.c1cc(-c2ccc3ccccc3c2)cc(-c2cc(-c3ccc(-c4cncc5ccccc45)cc3)nc(-c3cccc(-c4cc5ccccc5c5ccccc45)c3)n2)c1.c1cc(-c2nc(-c3ccc(-c4cncc5ccccc45)cc3)cc(-c3ccc(-c4cc5ccccc5c5ccccc45)cc3)n2)cc(-c2cc3ccccc3c3ccccc23)c1
InChIInChI=1S/C59H37N3.C55H35N3.C51H33N3/c1-4-17-47-43(12-1)33-54(52-22-9-7-20-50(47)52)38-24-28-40(29-25-38)57-35-58(41-30-26-39(27-31-41)56-37-60-36-46-14-3-6-19-49(46)56)62-59(61-57)45-16-11-15-42(32-45)55-34-44-13-2-5-18-48(44)51-21-8-10-23-53(51)55;1-2-12-39-29-41(28-23-36(39)11-1)40-15-9-17-44(30-40)54-33-53(38-26-24-37(25-27-38)52-35-56-34-46-14-4-6-20-48(46)52)57-55(58-54)45-18-10-16-42(31-45)51-32-43-13-3-5-19-47(43)49-21-7-8-22-50(49)51;1-2-11-40-29-42(28-19-34(40)9-1)41-14-7-15-43(30-41)50-31-49(38-24-20-37(21-25-38)48-33-52-32-44-12-4-6-17-47(44)48)53-51(54-50)39-26-22-36(23-27-39)46-18-8-13-35-10-3-5-16-45(35)46/h1-37H;1-35H;1-33H
InChIKeyGVKCRDRDWAKJLB-UHFFFAOYSA-N
XLogP43.46
TPSA116.01 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms174
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002213.72
LogP ≤ 543.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-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
CID 121477683
4-[4-[6-(4-naphthalen-2-ylphenyl)-2-(4-phenanthren-9-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline
CID 121384410
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
4-[4-[4-[6-naphthalen-1-yl-2-(3-phenanthren-9-ylphenyl)pyrimidin-4-yl]phenyl]phenyl]isoquinoline
CID 146382670
4-[4-[6-(3-naphthalen-1-ylphenyl)-2-(4-naphthalen-1-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline
CID 121384409
4-(3-naphthalen-1-ylphenyl)-2-(3-naphthalen-2-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine;4-[4-[2-(4-naphthalen-2-ylphenyl)-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]isoquinoline;4-[4-[2-(4-naphthalen-2-ylphenyl)-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]isoquinoline
CID 159815406
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-2-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline
CID 121477566
4-[4-[2-(3-naphthalen-1-ylphenyl)-6-(4-naphthalen-1-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline
CID 121384370
2-(3-naphthalen-2-ylphenyl)-4-(4-naphthalen-1-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine;4-(3-naphthalen-2-ylphenyl)-2-(3-phenanthren-9-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine;4-(3-naphthalen-2-ylphenyl)-2-(3-phenylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 161484198

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1cc(-c2ccc3ccccc3c2)cc(-c2cc(-c3ccc(-c4cncc5ccccc45)cc3)nc(-c3ccc(-c4cccc5ccccc45)cc3)n2)c1.c1cc(-c2ccc3ccccc3c2)cc(-c2cc(-c3ccc(-c4cncc5ccccc45)cc3)nc(-c3cccc(-c4cc5ccccc5c5ccccc45)c3)n2)c1.c1cc(-c2nc(-c3ccc(-c4cncc5ccccc45)cc3)cc(-c3ccc(-c4cc5ccccc5c5ccccc45)cc3)n2)cc(-c2cc3ccccc3c3ccccc23)c1.
What is the InChIKey of 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?
The InChIKey is GVKCRDRDWAKJLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H37N3.C55H35N3.C51H33N3/c1-4-17-47-43(12-1)33-54(52-22-9-7-20-50(47)52)38-24-28-40(29-25-38)57-35-58(41-30-26-39(27-31-41)56-37-60-36-46-14-3-6-19-49(46)56)62-59(61-57)45-16-11-15-42(32-45)55-34-44-13-2-5-18-48(44)51-21-8-10-23-53(51)55;1-2-12-39-29-41(28-23-36(39)11-1)40-15-9-17-44(30-40)54-33-53(38-26-24-37(25-27-38)52-35-56-34-46-14-4-6-20-48(46)52)57-55(58-54)45-18-10-16-42(31-45)51-32-43-13-3-5-19-47(43)49-21-7-8-22-50(49)51;1-2-11-40-29-42(28-19-34(40)9-1)41-14-7-15-43(30-41)50-31-49(38-24-20-37(21-25-38)48-33-52-32-44-12-4-6-17-47(44)48)53-51(54-50)39-26-22-36(23-27-39)46-18-8-13-35-10-3-5-16-45(35)46/h1-37H;1-35H;1-33H.
What are the key properties of 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?
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 has a molecular weight of 2213.72 g/mol, XLogP of 43.46, 18 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158377697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).