3-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]isoquinoline

C39H25N3 — CID 118543541

IUPAC3-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]isoquinoline
SMILESc1ccc2cc(-c3cc(-c4ccc(-c5cc6ccccc6cn5)cc4)nc(-c4ccc5ccccc5c4)n3)ccc2c1
InChIInChI=1S/C39H25N3/c1-3-9-30-21-33(19-13-26(30)7-1)38-24-37(41-39(42-38)34-20-14-27-8-2-4-10-31(27)22-34)29-17-15-28(16-18-29)36-23-32-11-5-6-12-35(32)25-40-36/h1-25H
InChIKeyVSACBCHIQRGWOX-UHFFFAOYSA-N
MW535.65 g/mol
LogP10.00
Rot. Bonds4

About 3-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]isoquinoline

3-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]isoquinoline (PubChem CID 118543541) has the molecular formula C39H25N3 and a molecular weight of 535.65 g/mol. Its IUPAC name is 3-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]isoquinoline.

Molecular Properties

Compound Name3-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]isoquinoline
PubChem CID118543541
Molecular FormulaC39H25N3
Molecular Weight535.65 g/mol
Exact Mass535.20
IUPAC Name3-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]isoquinoline
SMILESc1ccc2cc(-c3cc(-c4ccc(-c5cc6ccccc6cn5)cc4)nc(-c4ccc5ccccc5c4)n3)ccc2c1
InChIInChI=1S/C39H25N3/c1-3-9-30-21-33(19-13-26(30)7-1)38-24-37(41-39(42-38)34-20-14-27-8-2-4-10-31(27)22-34)29-17-15-28(16-18-29)36-23-32-11-5-6-12-35(32)25-40-36/h1-25H
InChIKeyVSACBCHIQRGWOX-UHFFFAOYSA-N
XLogP10.00
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.65
LogP ≤ 510.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)phenyl]isoquinoline
CID 118543537
3-[4-[2,6-bis(3-pyridin-2-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline
CID 122427585
3-[3-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]-5-isoquinolin-3-ylphenyl]isoquinoline
CID 118582488
4-(4-methylphenyl)-2,6-dinaphthalen-2-ylpyrimidine
CID 118490750
3-[3-[4,6-bis(3,5-diphenylphenyl)pyrimidin-2-yl]phenyl]isoquinoline
CID 140786223
4-(4-chlorophenyl)-2,6-dinaphthalen-2-ylpyrimidine
CID 141478206
4-(4-bromophenyl)-2,6-dinaphthalen-2-ylpyrimidine
CID 130452830
2-[3-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-5-isoquinolin-3-ylphenyl]quinoline
CID 118582341
4-[4-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]sulfanylphenyl]-2,6-dinaphthalen-2-ylpyrimidine
CID 140904971
3-[6-[5-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-2-pyridinyl]-4-naphthalen-2-yl-2-pyridinyl]isoquinoline
CID 164817245
2-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine
CID 154613695
3-[3-[4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]isoquinoline
CID 140786454

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]isoquinoline?
The IUPAC name of 3-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]isoquinoline (CID 118543541) is 3-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]isoquinoline.
What is the SMILES notation for 3-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]isoquinoline?
The canonical SMILES for 3-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]isoquinoline is c1ccc2cc(-c3cc(-c4ccc(-c5cc6ccccc6cn5)cc4)nc(-c4ccc5ccccc5c4)n3)ccc2c1.
What is the InChIKey of 3-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]isoquinoline?
The InChIKey is VSACBCHIQRGWOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H25N3/c1-3-9-30-21-33(19-13-26(30)7-1)38-24-37(41-39(42-38)34-20-14-27-8-2-4-10-31(27)22-34)29-17-15-28(16-18-29)36-23-32-11-5-6-12-35(32)25-40-36/h1-25H.
What are the key properties of 3-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]isoquinoline?
3-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]isoquinoline has a molecular weight of 535.65 g/mol, XLogP of 10.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]isoquinoline is sourced from PubChem (CID 118543541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).