4-[4-[4-(4-naphthalen-2-ylphenyl)-2-(3-phenylphenyl)-1,4-dihydropyrimidin-6-yl]phenyl]isoquinoline

C47H33N3 — CID 121384306

IUPAC4-[4-[4-(4-naphthalen-2-ylphenyl)-2-(3-phenylphenyl)-1,4-dihydropyrimidin-6-yl]phenyl]isoquinoline
SMILESC1=C(c2ccc(-c3cncc4ccccc34)cc2)NC(c2cccc(-c3ccccc3)c2)=NC1c1ccc(-c2ccc3ccccc3c2)cc1
InChIInChI=1S/C47H33N3/c1-2-9-32(10-3-1)39-14-8-15-41(28-39)47-49-45(36-22-17-34(18-23-36)40-26-19-33-11-4-5-12-38(33)27-40)29-46(50-47)37-24-20-35(21-25-37)44-31-48-30-42-13-6-7-16-43(42)44/h1-31,45H,(H,49,50)
InChIKeyKYXYIADYIBDDDC-UHFFFAOYSA-N
MW639.80 g/mol
LogP11.52
Rot. Bonds6

About 4-[4-[4-(4-naphthalen-2-ylphenyl)-2-(3-phenylphenyl)-1,4-dihydropyrimidin-6-yl]phenyl]isoquinoline

4-[4-[4-(4-naphthalen-2-ylphenyl)-2-(3-phenylphenyl)-1,4-dihydropyrimidin-6-yl]phenyl]isoquinoline (PubChem CID 121384306) has the molecular formula C47H33N3 and a molecular weight of 639.80 g/mol. Its IUPAC name is 4-[4-[4-(4-naphthalen-2-ylphenyl)-2-(3-phenylphenyl)-1,4-dihydropyrimidin-6-yl]phenyl]isoquinoline.

Molecular Properties

Compound Name4-[4-[4-(4-naphthalen-2-ylphenyl)-2-(3-phenylphenyl)-1,4-dihydropyrimidin-6-yl]phenyl]isoquinoline
PubChem CID121384306
Molecular FormulaC47H33N3
Molecular Weight639.80 g/mol
Exact Mass639.27
IUPAC Name4-[4-[4-(4-naphthalen-2-ylphenyl)-2-(3-phenylphenyl)-1,4-dihydropyrimidin-6-yl]phenyl]isoquinoline
SMILESC1=C(c2ccc(-c3cncc4ccccc34)cc2)NC(c2cccc(-c3ccccc3)c2)=NC1c1ccc(-c2ccc3ccccc3c2)cc1
InChIInChI=1S/C47H33N3/c1-2-9-32(10-3-1)39-14-8-15-41(28-39)47-49-45(36-22-17-34(18-23-36)40-26-19-33-11-4-5-12-38(33)27-40)29-46(50-47)37-24-20-35(21-25-37)44-31-48-30-42-13-6-7-16-43(42)44/h1-31,45H,(H,49,50)
InChIKeyKYXYIADYIBDDDC-UHFFFAOYSA-N
XLogP11.52
TPSA37.28 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.80
LogP ≤ 511.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-naphthalen-2-ylphenyl)-2-(4-phenylphenyl)-6-(4-pyridin-3-ylphenyl)-1,4-dihydropyrimidine
CID 121477675
4-[4-[2-(3-naphthalen-2-ylphenyl)-6-(4-naphthalen-2-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline
CID 121477566
2-[2-[4-(2,6-diphenyl-1,4-dihydropyrimidin-4-yl)phenyl]naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine
CID 135247214
9-[4-[3-(4,6-diphenyl-1,4-dihydropyrimidin-2-yl)phenyl]phenyl]carbazole
CID 123838452
2-(3-methylphenyl)-4-(4-methylphenyl)-6-phenyl-1,4-dihydropyrimidine
CID 163983401
4-[4-[2-(3-naphthalen-2-ylphenyl)-6-(4-naphthalen-1-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline
CID 121477683
2-[3-[6-phenyl-4-(4-phenylphenyl)-1,4-dihydropyrimidin-2-yl]phenyl]-1,3-benzoxazole
CID 170071878
9-[4-[3-[4-(4,6-diphenyl-1,4-dihydropyrimidin-2-yl)phenyl]phenyl]phenyl]carbazole
CID 123211425
4-[4-[3-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-5-(4-isoquinolin-4-ylphenyl)phenyl]phenyl]isoquinoline
CID 118582428
1-[4-[3-(4-naphthalen-2-ylphenyl)-5-(4-phenylphenyl)phenyl]phenyl]naphthalene
CID 168844837
4,6-diphenyl-2-(3-spiro[benzo[g]fluorene-7,9'-xanthene]-9-ylphenyl)-1,4-dihydropyrimidine
CID 134304744
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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(4-naphthalen-2-ylphenyl)-2-(3-phenylphenyl)-1,4-dihydropyrimidin-6-yl]phenyl]isoquinoline?
The IUPAC name of 4-[4-[4-(4-naphthalen-2-ylphenyl)-2-(3-phenylphenyl)-1,4-dihydropyrimidin-6-yl]phenyl]isoquinoline (CID 121384306) is 4-[4-[4-(4-naphthalen-2-ylphenyl)-2-(3-phenylphenyl)-1,4-dihydropyrimidin-6-yl]phenyl]isoquinoline.
What is the SMILES notation for 4-[4-[4-(4-naphthalen-2-ylphenyl)-2-(3-phenylphenyl)-1,4-dihydropyrimidin-6-yl]phenyl]isoquinoline?
The canonical SMILES for 4-[4-[4-(4-naphthalen-2-ylphenyl)-2-(3-phenylphenyl)-1,4-dihydropyrimidin-6-yl]phenyl]isoquinoline is C1=C(c2ccc(-c3cncc4ccccc34)cc2)NC(c2cccc(-c3ccccc3)c2)=NC1c1ccc(-c2ccc3ccccc3c2)cc1.
What is the InChIKey of 4-[4-[4-(4-naphthalen-2-ylphenyl)-2-(3-phenylphenyl)-1,4-dihydropyrimidin-6-yl]phenyl]isoquinoline?
The InChIKey is KYXYIADYIBDDDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H33N3/c1-2-9-32(10-3-1)39-14-8-15-41(28-39)47-49-45(36-22-17-34(18-23-36)40-26-19-33-11-4-5-12-38(33)27-40)29-46(50-47)37-24-20-35(21-25-37)44-31-48-30-42-13-6-7-16-43(42)44/h1-31,45H,(H,49,50).
What are the key properties of 4-[4-[4-(4-naphthalen-2-ylphenyl)-2-(3-phenylphenyl)-1,4-dihydropyrimidin-6-yl]phenyl]isoquinoline?
4-[4-[4-(4-naphthalen-2-ylphenyl)-2-(3-phenylphenyl)-1,4-dihydropyrimidin-6-yl]phenyl]isoquinoline has a molecular weight of 639.80 g/mol, XLogP of 11.52, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(4-naphthalen-2-ylphenyl)-2-(3-phenylphenyl)-1,4-dihydropyrimidin-6-yl]phenyl]isoquinoline is sourced from PubChem (CID 121384306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).