4,6-diphenyl-2-[3-(3-spiro[fluorene-9,9'-xanthene]-3-ylphenyl)phenyl]-1,2,3,4-tetrahydropyrimidine

C53H38N2O — CID 129263547

IUPAC4,6-diphenyl-2-[3-(3-spiro[fluorene-9,9'-xanthene]-3-ylphenyl)phenyl]-1,2,3,4-tetrahydropyrimidine
SMILESC1=C(c2ccccc2)NC(c2cccc(-c3cccc(-c4ccc5c(c4)-c4ccccc4C54c5ccccc5Oc5ccccc54)c3)c2)NC1c1ccccc1
InChIInChI=1S/C53H38N2O/c1-3-15-35(16-4-1)48-34-49(36-17-5-2-6-18-36)55-52(54-48)41-22-14-21-39(32-41)37-19-13-20-38(31-37)40-29-30-45-43(33-40)42-23-7-8-24-44(42)53(45)46-25-9-11-27-50(46)56-51-28-12-10-26-47(51)53/h1-34,48,52,54-55H
InChIKeyGHKLORRPESCHQJ-UHFFFAOYSA-N
MW718.90 g/mol
LogP12.46
Rot. Bonds5

About 4,6-diphenyl-2-[3-(3-spiro[fluorene-9,9'-xanthene]-3-ylphenyl)phenyl]-1,2,3,4-tetrahydropyrimidine

4,6-diphenyl-2-[3-(3-spiro[fluorene-9,9'-xanthene]-3-ylphenyl)phenyl]-1,2,3,4-tetrahydropyrimidine (PubChem CID 129263547) has the molecular formula C53H38N2O and a molecular weight of 718.90 g/mol. Its IUPAC name is 4,6-diphenyl-2-[3-(3-spiro[fluorene-9,9'-xanthene]-3-ylphenyl)phenyl]-1,2,3,4-tetrahydropyrimidine.

Molecular Properties

Compound Name4,6-diphenyl-2-[3-(3-spiro[fluorene-9,9'-xanthene]-3-ylphenyl)phenyl]-1,2,3,4-tetrahydropyrimidine
PubChem CID129263547
Molecular FormulaC53H38N2O
Molecular Weight718.90 g/mol
Exact Mass718.30
IUPAC Name4,6-diphenyl-2-[3-(3-spiro[fluorene-9,9'-xanthene]-3-ylphenyl)phenyl]-1,2,3,4-tetrahydropyrimidine
SMILESC1=C(c2ccccc2)NC(c2cccc(-c3cccc(-c4ccc5c(c4)-c4ccccc4C54c5ccccc5Oc5ccccc54)c3)c2)NC1c1ccccc1
InChIInChI=1S/C53H38N2O/c1-3-15-35(16-4-1)48-34-49(36-17-5-2-6-18-36)55-52(54-48)41-22-14-21-39(32-41)37-19-13-20-38(31-37)40-29-30-45-43(33-40)42-23-7-8-24-44(42)53(45)46-25-9-11-27-50(46)56-51-28-12-10-26-47(51)53/h1-34,48,52,54-55H
InChIKeyGHKLORRPESCHQJ-UHFFFAOYSA-N
XLogP12.46
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.90
LogP ≤ 512.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-phenyl-2-(4-phenylphenyl)-6-spiro[fluorene-9,9'-xanthene]-3-yl-1,2,3,4-tetrahydropyrimidine
CID 146321789
2,4-diphenyl-6-[3-(3-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)phenyl]-1,2,3,4-tetrahydropyrimidine
CID 129263795
2'-[3-[4-(2,4-diphenyl-1,2,3,4-tetrahydropyrimidin-6-yl)phenyl]phenyl]-10-phenylspiro[acridine-9,9'-fluorene]
CID 129263707
4-phenyl-6-(2-phenylphenyl)-2-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)-1,4-dihydropyrimidine
CID 148834800
N-[4-(3-phenylphenyl)phenyl]-N-(4-spiro[fluorene-9,9'-xanthene]-3-ylphenyl)spiro[fluorene-9,9'-xanthene]-2-amine
CID 138476873
4,6-diphenyl-2-[3-(4-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)phenyl]-1,2-dihydropyrimidine
CID 137388504
2'-(4,6-diphenyl-1,2,3,4-tetrahydropyrimidin-2-yl)-10-phenylspiro[acridine-9,11'-benzo[b]fluorene]
CID 134304045
4,6-bis(3-phenylphenyl)-2-(2-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)-1,4-dihydropyrimidine
CID 137388370
6-phenyl-4-(2-phenylphenyl)-2-[3-(3-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)phenyl]-1,6-dihydropyrimidine
CID 155443258
4-(4-phenylphenyl)-N-(4-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)-N-(4-spiro[fluorene-9,9'-xanthene]-3-ylphenyl)aniline
CID 138476305
4-[3-(4-phenyl-6-spiro[fluorene-9,9'-xanthene]-3-yl-1,3,5-triazin-2-yl)phenyl]benzonitrile
CID 171405748
3'-[3-(8-phenylnaphthalen-1-yl)phenyl]spiro[fluorene-9,9'-xanthene]
CID 177299104

Frequently Asked Questions

What is the IUPAC name of 4,6-diphenyl-2-[3-(3-spiro[fluorene-9,9'-xanthene]-3-ylphenyl)phenyl]-1,2,3,4-tetrahydropyrimidine?
The IUPAC name of 4,6-diphenyl-2-[3-(3-spiro[fluorene-9,9'-xanthene]-3-ylphenyl)phenyl]-1,2,3,4-tetrahydropyrimidine (CID 129263547) is 4,6-diphenyl-2-[3-(3-spiro[fluorene-9,9'-xanthene]-3-ylphenyl)phenyl]-1,2,3,4-tetrahydropyrimidine.
What is the SMILES notation for 4,6-diphenyl-2-[3-(3-spiro[fluorene-9,9'-xanthene]-3-ylphenyl)phenyl]-1,2,3,4-tetrahydropyrimidine?
The canonical SMILES for 4,6-diphenyl-2-[3-(3-spiro[fluorene-9,9'-xanthene]-3-ylphenyl)phenyl]-1,2,3,4-tetrahydropyrimidine is C1=C(c2ccccc2)NC(c2cccc(-c3cccc(-c4ccc5c(c4)-c4ccccc4C54c5ccccc5Oc5ccccc54)c3)c2)NC1c1ccccc1.
What is the InChIKey of 4,6-diphenyl-2-[3-(3-spiro[fluorene-9,9'-xanthene]-3-ylphenyl)phenyl]-1,2,3,4-tetrahydropyrimidine?
The InChIKey is GHKLORRPESCHQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H38N2O/c1-3-15-35(16-4-1)48-34-49(36-17-5-2-6-18-36)55-52(54-48)41-22-14-21-39(32-41)37-19-13-20-38(31-37)40-29-30-45-43(33-40)42-23-7-8-24-44(42)53(45)46-25-9-11-27-50(46)56-51-28-12-10-26-47(51)53/h1-34,48,52,54-55H.
What are the key properties of 4,6-diphenyl-2-[3-(3-spiro[fluorene-9,9'-xanthene]-3-ylphenyl)phenyl]-1,2,3,4-tetrahydropyrimidine?
4,6-diphenyl-2-[3-(3-spiro[fluorene-9,9'-xanthene]-3-ylphenyl)phenyl]-1,2,3,4-tetrahydropyrimidine has a molecular weight of 718.90 g/mol, XLogP of 12.46, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-diphenyl-2-[3-(3-spiro[fluorene-9,9'-xanthene]-3-ylphenyl)phenyl]-1,2,3,4-tetrahydropyrimidine is sourced from PubChem (CID 129263547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).