2-[4-(2,6-diphenyl-1,2,5,6-tetrahydropyrimidin-4-yl)phenyl]-6-(4-phenylphenyl)-1,2,6,7-tetrahydro-[1,3]oxazolo[5,4-k]phenanthridine

C48H38N4O — CID 146670996

IUPAC2-[4-(2,6-diphenyl-1,2,5,6-tetrahydropyrimidin-4-yl)phenyl]-6-(4-phenylphenyl)-1,2,6,7-tetrahydro-[1,3]oxazolo[5,4-k]phenanthridine
SMILESc1ccc(-c2ccc(C3Nc4ccccc4-c4c3ccc3c4NC(c4ccc(C5=NC(c6ccccc6)NC(c6ccccc6)C5)cc4)O3)cc2)cc1
InChIInChI=1S/C48H38N4O/c1-4-12-31(13-5-1)32-20-24-35(25-21-32)45-39-28-29-43-46(44(39)38-18-10-11-19-40(38)49-45)52-48(53-43)37-26-22-34(23-27-37)42-30-41(33-14-6-2-7-15-33)50-47(51-42)36-16-8-3-9-17-36/h1-29,41,45,47-50,52H,30H2
InChIKeyNFRAEOPYPGPAAX-UHFFFAOYSA-N
MW686.86 g/mol
LogP11.26
Rot. Bonds6

About 2-[4-(2,6-diphenyl-1,2,5,6-tetrahydropyrimidin-4-yl)phenyl]-6-(4-phenylphenyl)-1,2,6,7-tetrahydro-[1,3]oxazolo[5,4-k]phenanthridine

2-[4-(2,6-diphenyl-1,2,5,6-tetrahydropyrimidin-4-yl)phenyl]-6-(4-phenylphenyl)-1,2,6,7-tetrahydro-[1,3]oxazolo[5,4-k]phenanthridine (PubChem CID 146670996) has the molecular formula C48H38N4O and a molecular weight of 686.86 g/mol. Its IUPAC name is 2-[4-(2,6-diphenyl-1,2,5,6-tetrahydropyrimidin-4-yl)phenyl]-6-(4-phenylphenyl)-1,2,6,7-tetrahydro-[1,3]oxazolo[5,4-k]phenanthridine.

Molecular Properties

Compound Name2-[4-(2,6-diphenyl-1,2,5,6-tetrahydropyrimidin-4-yl)phenyl]-6-(4-phenylphenyl)-1,2,6,7-tetrahydro-[1,3]oxazolo[5,4-k]phenanthridine
PubChem CID146670996
Molecular FormulaC48H38N4O
Molecular Weight686.86 g/mol
Exact Mass686.30
IUPAC Name2-[4-(2,6-diphenyl-1,2,5,6-tetrahydropyrimidin-4-yl)phenyl]-6-(4-phenylphenyl)-1,2,6,7-tetrahydro-[1,3]oxazolo[5,4-k]phenanthridine
SMILESc1ccc(-c2ccc(C3Nc4ccccc4-c4c3ccc3c4NC(c4ccc(C5=NC(c6ccccc6)NC(c6ccccc6)C5)cc4)O3)cc2)cc1
InChIInChI=1S/C48H38N4O/c1-4-12-31(13-5-1)32-20-24-35(25-21-32)45-39-28-29-43-46(44(39)38-18-10-11-19-40(38)49-45)52-48(53-43)37-26-22-34(23-27-37)42-30-41(33-14-6-2-7-15-33)50-47(51-42)36-16-8-3-9-17-36/h1-29,41,45,47-50,52H,30H2
InChIKeyNFRAEOPYPGPAAX-UHFFFAOYSA-N
XLogP11.26
TPSA57.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.86
LogP ≤ 511.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[4-(2,6-diphenyl-1,2,5,6-tetrahydropyrimidin-4-yl)phenyl]-6-(4-phenylphenyl)-1,2,6,7-tetrahydro-[1,3]oxazolo[5,4-k]phenanthridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,6-diphenyl-1,2,5,6-tetrahydropyrimidin-4-yl)phenyl]-6-(4-phenylphenyl)-1,2,6,7-tetrahydro-[1,3]oxazolo[5,4-k]phenanthridine?
The IUPAC name of 2-[4-(2,6-diphenyl-1,2,5,6-tetrahydropyrimidin-4-yl)phenyl]-6-(4-phenylphenyl)-1,2,6,7-tetrahydro-[1,3]oxazolo[5,4-k]phenanthridine (CID 146670996) is 2-[4-(2,6-diphenyl-1,2,5,6-tetrahydropyrimidin-4-yl)phenyl]-6-(4-phenylphenyl)-1,2,6,7-tetrahydro-[1,3]oxazolo[5,4-k]phenanthridine.
What is the SMILES notation for 2-[4-(2,6-diphenyl-1,2,5,6-tetrahydropyrimidin-4-yl)phenyl]-6-(4-phenylphenyl)-1,2,6,7-tetrahydro-[1,3]oxazolo[5,4-k]phenanthridine?
The canonical SMILES for 2-[4-(2,6-diphenyl-1,2,5,6-tetrahydropyrimidin-4-yl)phenyl]-6-(4-phenylphenyl)-1,2,6,7-tetrahydro-[1,3]oxazolo[5,4-k]phenanthridine is c1ccc(-c2ccc(C3Nc4ccccc4-c4c3ccc3c4NC(c4ccc(C5=NC(c6ccccc6)NC(c6ccccc6)C5)cc4)O3)cc2)cc1.
What is the InChIKey of 2-[4-(2,6-diphenyl-1,2,5,6-tetrahydropyrimidin-4-yl)phenyl]-6-(4-phenylphenyl)-1,2,6,7-tetrahydro-[1,3]oxazolo[5,4-k]phenanthridine?
The InChIKey is NFRAEOPYPGPAAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H38N4O/c1-4-12-31(13-5-1)32-20-24-35(25-21-32)45-39-28-29-43-46(44(39)38-18-10-11-19-40(38)49-45)52-48(53-43)37-26-22-34(23-27-37)42-30-41(33-14-6-2-7-15-33)50-47(51-42)36-16-8-3-9-17-36/h1-29,41,45,47-50,52H,30H2.
What are the key properties of 2-[4-(2,6-diphenyl-1,2,5,6-tetrahydropyrimidin-4-yl)phenyl]-6-(4-phenylphenyl)-1,2,6,7-tetrahydro-[1,3]oxazolo[5,4-k]phenanthridine?
2-[4-(2,6-diphenyl-1,2,5,6-tetrahydropyrimidin-4-yl)phenyl]-6-(4-phenylphenyl)-1,2,6,7-tetrahydro-[1,3]oxazolo[5,4-k]phenanthridine has a molecular weight of 686.86 g/mol, XLogP of 11.26, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,6-diphenyl-1,2,5,6-tetrahydropyrimidin-4-yl)phenyl]-6-(4-phenylphenyl)-1,2,6,7-tetrahydro-[1,3]oxazolo[5,4-k]phenanthridine is sourced from PubChem (CID 146670996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).