1-[4-[4-(4a,10a-dihydrophenanthren-9-yl)-6-(1,2-dihydrophenanthren-9-yl)pyrimidin-2-yl]phenyl]isoquinoline

C47H33N3 — CID 130184272

IUPAC1-[4-[4-(4a,10a-dihydrophenanthren-9-yl)-6-(1,2-dihydrophenanthren-9-yl)pyrimidin-2-yl]phenyl]isoquinoline
SMILESC1=CC2C=C(c3cc(-c4cc5c(c6ccccc46)C=CCC5)nc(-c4ccc(-c5nccc6ccccc56)cc4)n3)c3ccccc3C2C=C1
InChIInChI=1S/C47H33N3/c1-6-16-37-30(11-1)25-26-48-46(37)31-21-23-32(24-22-31)47-49-44(42-27-33-12-2-4-14-35(33)38-17-7-9-19-40(38)42)29-45(50-47)43-28-34-13-3-5-15-36(34)39-18-8-10-20-41(39)43/h1-2,4-12,14-29,33,35H,3,13H2
InChIKeyTVWNVYBJTCRJTE-UHFFFAOYSA-N
MW639.80 g/mol
LogP11.41
Rot. Bonds4

About 1-[4-[4-(4a,10a-dihydrophenanthren-9-yl)-6-(1,2-dihydrophenanthren-9-yl)pyrimidin-2-yl]phenyl]isoquinoline

1-[4-[4-(4a,10a-dihydrophenanthren-9-yl)-6-(1,2-dihydrophenanthren-9-yl)pyrimidin-2-yl]phenyl]isoquinoline (PubChem CID 130184272) has the molecular formula C47H33N3 and a molecular weight of 639.80 g/mol. Its IUPAC name is 1-[4-[4-(4a,10a-dihydrophenanthren-9-yl)-6-(1,2-dihydrophenanthren-9-yl)pyrimidin-2-yl]phenyl]isoquinoline.

Molecular Properties

Compound Name1-[4-[4-(4a,10a-dihydrophenanthren-9-yl)-6-(1,2-dihydrophenanthren-9-yl)pyrimidin-2-yl]phenyl]isoquinoline
PubChem CID130184272
Molecular FormulaC47H33N3
Molecular Weight639.80 g/mol
Exact Mass639.27
IUPAC Name1-[4-[4-(4a,10a-dihydrophenanthren-9-yl)-6-(1,2-dihydrophenanthren-9-yl)pyrimidin-2-yl]phenyl]isoquinoline
SMILESC1=CC2C=C(c3cc(-c4cc5c(c6ccccc46)C=CCC5)nc(-c4ccc(-c5nccc6ccccc56)cc4)n3)c3ccccc3C2C=C1
InChIInChI=1S/C47H33N3/c1-6-16-37-30(11-1)25-26-48-46(37)31-21-23-32(24-22-31)47-49-44(42-27-33-12-2-4-14-35(33)38-17-7-9-19-40(38)42)29-45(50-47)43-28-34-13-3-5-15-36(34)39-18-8-10-20-41(39)43/h1-2,4-12,14-29,33,35H,3,13H2
InChIKeyTVWNVYBJTCRJTE-UHFFFAOYSA-N
XLogP11.41
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.80
LogP ≤ 511.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[4-(4a,8a-dihydronaphthalen-2-yl)-6-naphthalen-2-ylpyrimidin-2-yl]phenyl]-5,6-dihydroisoquinoline
CID 163561133
3-[3-[4-(4a,10a-dihydrophenanthren-9-yl)phenyl]phenyl]phenanthrene
CID 143808820
2-[4-(4bH-fluoren-1-yl)phenyl]-4-[4-(5,6-dihydronaphthalen-1-yl)naphthalen-1-yl]-6-(4-naphthalen-1-ylphenyl)pyrimidine
CID 166777359
4-[4-(5,6-dihydronaphthalen-1-yl)phenyl]-2-(4-naphthalen-1-ylphenyl)pyrimidine
CID 166977802
1-[4-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]phenyl]isoquinoline
CID 58462281
1-[3-(2,6-dinaphthalen-1-yl-4-pyridinyl)-5-isoquinolin-1-ylphenyl]isoquinoline;1-[3-(4,6-dinaphthalen-1-ylpyrimidin-2-yl)-5-isoquinolin-1-ylphenyl]isoquinoline
CID 159845320
1-[4-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)phenyl]isoquinoline
CID 58462262
1-[4-[4-[4-[(1Z)-buta-1,3-dienyl]-3-methylnaphthalen-2-yl]-6-phenanthren-9-ylpyrimidin-2-yl]phenyl]isoquinoline
CID 139298302
21-[4-[7-(1,10-phenanthrolin-4-yl)-4b,8a-dihydrotriphenylen-2-yl]phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,21-decaene
CID 146231160
1-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-phenylphenyl)phenyl]phenyl]isoquinoline
CID 90401606
1-[4-[3-(4-isoquinolin-1-ylphenyl)-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]isoquinoline
CID 163990353
4,6-di(phenanthren-9-yl)-2-(4-pyridin-2-ylphenyl)pyrimidine;1-[4-[4,6-di(phenanthren-9-yl)pyrimidin-2-yl]phenyl]isoquinoline;3-[4-[4,6-di(phenanthren-9-yl)pyrimidin-2-yl]phenyl]isoquinoline
CID 160580217

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(4a,10a-dihydrophenanthren-9-yl)-6-(1,2-dihydrophenanthren-9-yl)pyrimidin-2-yl]phenyl]isoquinoline?
The IUPAC name of 1-[4-[4-(4a,10a-dihydrophenanthren-9-yl)-6-(1,2-dihydrophenanthren-9-yl)pyrimidin-2-yl]phenyl]isoquinoline (CID 130184272) is 1-[4-[4-(4a,10a-dihydrophenanthren-9-yl)-6-(1,2-dihydrophenanthren-9-yl)pyrimidin-2-yl]phenyl]isoquinoline.
What is the SMILES notation for 1-[4-[4-(4a,10a-dihydrophenanthren-9-yl)-6-(1,2-dihydrophenanthren-9-yl)pyrimidin-2-yl]phenyl]isoquinoline?
The canonical SMILES for 1-[4-[4-(4a,10a-dihydrophenanthren-9-yl)-6-(1,2-dihydrophenanthren-9-yl)pyrimidin-2-yl]phenyl]isoquinoline is C1=CC2C=C(c3cc(-c4cc5c(c6ccccc46)C=CCC5)nc(-c4ccc(-c5nccc6ccccc56)cc4)n3)c3ccccc3C2C=C1.
What is the InChIKey of 1-[4-[4-(4a,10a-dihydrophenanthren-9-yl)-6-(1,2-dihydrophenanthren-9-yl)pyrimidin-2-yl]phenyl]isoquinoline?
The InChIKey is TVWNVYBJTCRJTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H33N3/c1-6-16-37-30(11-1)25-26-48-46(37)31-21-23-32(24-22-31)47-49-44(42-27-33-12-2-4-14-35(33)38-17-7-9-19-40(38)42)29-45(50-47)43-28-34-13-3-5-15-36(34)39-18-8-10-20-41(39)43/h1-2,4-12,14-29,33,35H,3,13H2.
What are the key properties of 1-[4-[4-(4a,10a-dihydrophenanthren-9-yl)-6-(1,2-dihydrophenanthren-9-yl)pyrimidin-2-yl]phenyl]isoquinoline?
1-[4-[4-(4a,10a-dihydrophenanthren-9-yl)-6-(1,2-dihydrophenanthren-9-yl)pyrimidin-2-yl]phenyl]isoquinoline has a molecular weight of 639.80 g/mol, XLogP of 11.41, 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,10a-dihydrophenanthren-9-yl)-6-(1,2-dihydrophenanthren-9-yl)pyrimidin-2-yl]phenyl]isoquinoline is sourced from PubChem (CID 130184272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).