1-[4-[4-(4a,8a-dihydronaphthalen-2-yl)-6-naphthalen-2-ylpyrimidin-2-yl]phenyl]-5,6-dihydroisoquinoline

C39H29N3 — CID 163561133

IUPAC1-[4-[4-(4a,8a-dihydronaphthalen-2-yl)-6-naphthalen-2-ylpyrimidin-2-yl]phenyl]-5,6-dihydroisoquinoline
SMILESC1=CC2C=CC(c3cc(-c4ccc5ccccc5c4)nc(-c4ccc(-c5nccc6c5C=CCC6)cc4)n3)=CC2C=C1
InChIInChI=1S/C39H29N3/c1-3-10-31-23-33(19-13-26(31)7-1)36-25-37(34-20-14-27-8-2-4-11-32(27)24-34)42-39(41-36)30-17-15-29(16-18-30)38-35-12-6-5-9-28(35)21-22-40-38/h1-4,6-8,10-26,31H,5,9H2
InChIKeyFRHOOZCIIUGKQA-UHFFFAOYSA-N
MW539.68 g/mol
LogP9.30
Rot. Bonds4

About 1-[4-[4-(4a,8a-dihydronaphthalen-2-yl)-6-naphthalen-2-ylpyrimidin-2-yl]phenyl]-5,6-dihydroisoquinoline

1-[4-[4-(4a,8a-dihydronaphthalen-2-yl)-6-naphthalen-2-ylpyrimidin-2-yl]phenyl]-5,6-dihydroisoquinoline (PubChem CID 163561133) has the molecular formula C39H29N3 and a molecular weight of 539.68 g/mol. Its IUPAC name is 1-[4-[4-(4a,8a-dihydronaphthalen-2-yl)-6-naphthalen-2-ylpyrimidin-2-yl]phenyl]-5,6-dihydroisoquinoline.

Molecular Properties

Compound Name1-[4-[4-(4a,8a-dihydronaphthalen-2-yl)-6-naphthalen-2-ylpyrimidin-2-yl]phenyl]-5,6-dihydroisoquinoline
PubChem CID163561133
Molecular FormulaC39H29N3
Molecular Weight539.68 g/mol
Exact Mass539.24
IUPAC Name1-[4-[4-(4a,8a-dihydronaphthalen-2-yl)-6-naphthalen-2-ylpyrimidin-2-yl]phenyl]-5,6-dihydroisoquinoline
SMILESC1=CC2C=CC(c3cc(-c4ccc5ccccc5c4)nc(-c4ccc(-c5nccc6c5C=CCC6)cc4)n3)=CC2C=C1
InChIInChI=1S/C39H29N3/c1-3-10-31-23-33(19-13-26(31)7-1)36-25-37(34-20-14-27-8-2-4-11-32(27)24-34)42-39(41-36)30-17-15-29(16-18-30)38-35-12-6-5-9-28(35)21-22-40-38/h1-4,6-8,10-26,31H,5,9H2
InChIKeyFRHOOZCIIUGKQA-UHFFFAOYSA-N
XLogP9.30
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.68
LogP ≤ 59.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4a,8a-dihydronaphthalen-2-yl)-3-(7,8-dihydronaphthalen-2-yl)-6,7-dinaphthalen-2-ylnaphthalene
CID 143742435
1-[4-[4-(4a,10a-dihydrophenanthren-9-yl)-6-(1,2-dihydrophenanthren-9-yl)pyrimidin-2-yl]phenyl]isoquinoline
CID 130184272
1-[4-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)phenyl]isoquinoline
CID 58462262
9-[4-(4a,8a-dihydronaphthalen-2-yl)phenyl]-20-(4-naphthalen-2-ylphenyl)hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene
CID 59805318
2-(4-bromophenyl)-4-naphthalen-2-yl-7,8-dihydroquinazoline
CID 134285471
1-[4-[4-anthracen-9-yl-6-(4-isoquinolin-1-ylphenyl)pyrimidin-2-yl]phenyl]isoquinoline;1-[4-[2-(4-isoquinolin-1-ylphenyl)-6-naphthalen-2-ylpyrimidin-4-yl]phenyl]isoquinoline;1-[4-[2-(4-isoquinolin-1-ylphenyl)-6-(10-phenylanthracen-9-yl)pyrimidin-4-yl]phenyl]isoquinoline
CID 161456063
2-[4-(4,6-dinaphthalen-2-ylpyrimidin-2-yl)phenyl]-3-(4-phenylphenyl)quinoxaline
CID 153244283
9-[3-(6-naphthalen-2-yl-4a,8a-dihydronaphthalen-2-yl)phenyl]phenanthrene
CID 140906445
4-[3-(6-naphthalen-2-yl-2-phenylpyrimidin-4-yl)-5-phenanthren-9-ylphenyl]-5H-indeno[1,2-b]pyridine
CID 139406418
4-[4-(5,6-dihydronaphthalen-1-yl)phenyl]-2-(4-naphthalen-1-ylphenyl)pyrimidine
CID 166977802
2-[3-(3,4-dihydroanthracen-9-yl)-5-(6-methyl-2-pyridinyl)phenyl]-4,6-diphenylpyrimidine;ethane
CID 144734499
2-[4-(4,6-dimethylpyrimidin-2-yl)phenyl]-4,6-dinaphthalen-2-ylpyrimidine
CID 137433549

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(4a,8a-dihydronaphthalen-2-yl)-6-naphthalen-2-ylpyrimidin-2-yl]phenyl]-5,6-dihydroisoquinoline?
The IUPAC name of 1-[4-[4-(4a,8a-dihydronaphthalen-2-yl)-6-naphthalen-2-ylpyrimidin-2-yl]phenyl]-5,6-dihydroisoquinoline (CID 163561133) is 1-[4-[4-(4a,8a-dihydronaphthalen-2-yl)-6-naphthalen-2-ylpyrimidin-2-yl]phenyl]-5,6-dihydroisoquinoline.
What is the SMILES notation for 1-[4-[4-(4a,8a-dihydronaphthalen-2-yl)-6-naphthalen-2-ylpyrimidin-2-yl]phenyl]-5,6-dihydroisoquinoline?
The canonical SMILES for 1-[4-[4-(4a,8a-dihydronaphthalen-2-yl)-6-naphthalen-2-ylpyrimidin-2-yl]phenyl]-5,6-dihydroisoquinoline is C1=CC2C=CC(c3cc(-c4ccc5ccccc5c4)nc(-c4ccc(-c5nccc6c5C=CCC6)cc4)n3)=CC2C=C1.
What is the InChIKey of 1-[4-[4-(4a,8a-dihydronaphthalen-2-yl)-6-naphthalen-2-ylpyrimidin-2-yl]phenyl]-5,6-dihydroisoquinoline?
The InChIKey is FRHOOZCIIUGKQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H29N3/c1-3-10-31-23-33(19-13-26(31)7-1)36-25-37(34-20-14-27-8-2-4-11-32(27)24-34)42-39(41-36)30-17-15-29(16-18-30)38-35-12-6-5-9-28(35)21-22-40-38/h1-4,6-8,10-26,31H,5,9H2.
What are the key properties of 1-[4-[4-(4a,8a-dihydronaphthalen-2-yl)-6-naphthalen-2-ylpyrimidin-2-yl]phenyl]-5,6-dihydroisoquinoline?
1-[4-[4-(4a,8a-dihydronaphthalen-2-yl)-6-naphthalen-2-ylpyrimidin-2-yl]phenyl]-5,6-dihydroisoquinoline has a molecular weight of 539.68 g/mol, XLogP of 9.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(4a,8a-dihydronaphthalen-2-yl)-6-naphthalen-2-ylpyrimidin-2-yl]phenyl]-5,6-dihydroisoquinoline is sourced from PubChem (CID 163561133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).