4-phenanthren-2-yl-6-phenyl-2-(4-spiro[4a,9a-dihydrofluorene-9,9'-xanthene]-4'-ylphenyl)pyrimidine

C55H36N2O — CID 155442773

IUPAC4-phenanthren-2-yl-6-phenyl-2-(4-spiro[4a,9a-dihydrofluorene-9,9'-xanthene]-4'-ylphenyl)pyrimidine
SMILESC1=CC2c3ccccc3C3(c4ccccc4Oc4c(-c5ccc(-c6nc(-c7ccccc7)cc(-c7ccc8c(ccc9ccccc98)c7)n6)cc5)cccc43)C2C=C1
InChIInChI=1S/C55H36N2O/c1-2-14-37(15-3-1)50-34-51(40-31-32-42-39(33-40)30-27-35-13-4-5-16-41(35)42)57-54(56-50)38-28-25-36(26-29-38)43-19-12-23-49-53(43)58-52-24-11-10-22-48(52)55(49)46-20-8-6-17-44(46)45-18-7-9-21-47(45)55/h1-34,44,46H
InChIKeyFSICLRQSTHJFPA-UHFFFAOYSA-N
MW740.91 g/mol
LogP13.73
Rot. Bonds4

About 4-phenanthren-2-yl-6-phenyl-2-(4-spiro[4a,9a-dihydrofluorene-9,9'-xanthene]-4'-ylphenyl)pyrimidine

4-phenanthren-2-yl-6-phenyl-2-(4-spiro[4a,9a-dihydrofluorene-9,9'-xanthene]-4'-ylphenyl)pyrimidine (PubChem CID 155442773) has the molecular formula C55H36N2O and a molecular weight of 740.91 g/mol. Its IUPAC name is 4-phenanthren-2-yl-6-phenyl-2-(4-spiro[4a,9a-dihydrofluorene-9,9'-xanthene]-4'-ylphenyl)pyrimidine.

Molecular Properties

Compound Name4-phenanthren-2-yl-6-phenyl-2-(4-spiro[4a,9a-dihydrofluorene-9,9'-xanthene]-4'-ylphenyl)pyrimidine
PubChem CID155442773
Molecular FormulaC55H36N2O
Molecular Weight740.91 g/mol
Exact Mass740.28
IUPAC Name4-phenanthren-2-yl-6-phenyl-2-(4-spiro[4a,9a-dihydrofluorene-9,9'-xanthene]-4'-ylphenyl)pyrimidine
SMILESC1=CC2c3ccccc3C3(c4ccccc4Oc4c(-c5ccc(-c6nc(-c7ccccc7)cc(-c7ccc8c(ccc9ccccc98)c7)n6)cc5)cccc43)C2C=C1
InChIInChI=1S/C55H36N2O/c1-2-14-37(15-3-1)50-34-51(40-31-32-42-39(33-40)30-27-35-13-4-5-16-41(35)42)57-54(56-50)38-28-25-36(26-29-38)43-19-12-23-49-53(43)58-52-24-11-10-22-48(52)55(49)46-20-8-6-17-44(46)45-18-7-9-21-47(45)55/h1-34,44,46H
InChIKeyFSICLRQSTHJFPA-UHFFFAOYSA-N
XLogP13.73
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.91
LogP ≤ 513.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

4-phenanthren-2-yl-6-phenyl-2-(3-spiro[4a,9a-dihydrofluorene-9,9'-xanthene]-4'-ylphenyl)pyrimidine
CID 155443455
4,6-diphenyl-2-[4-(2-spiro[4a,9a-dihydrofluorene-9,9'-xanthene]-4'-ylphenyl)phenyl]pyrimidine
CID 155442583
2-phenanthren-2-yl-4-phenyl-6-(3-spiro[4a,9a-dihydrofluorene-9,9'-xanthene]-2'-ylphenyl)-1,3,5-triazine
CID 155442762
2-dibenzofuran-3-yl-4-phenyl-6-(3-spiro[4a,9a-dihydrofluorene-9,9'-xanthene]-4'-ylphenyl)-1,3,5-triazine
CID 155442926
2-phenyl-4-(2-phenylphenyl)-6-[4-[4-[3-[2-phenyl-6-(4-spiro[4a,9a-dihydrofluorene-9,9'-xanthene]-4'-ylphenyl)pyrimidin-4-yl]phenyl]spiro[fluorene-9,9'-xanthene]-4'-yl]phenyl]pyrimidine
CID 155443124
4-phenanthren-2-yl-2-phenyl-6-(4-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)pyrimidine
CID 130379891
4,6-diphenyl-2-(5-spiro[4a,9a-dihydrofluorene-9,9'-xanthene]-4'-ylthiophen-2-yl)pyrimidine
CID 155442435
4-naphthalen-2-yl-6-phenyl-2-[4-[3-[4-(6-phenyl-2-spiro[4a,9a-dihydrofluorene-9,9'-xanthene]-4'-ylpyrimidin-4-yl)phenyl]phenyl]spiro[fluorene-9,9'-xanthene]-4'-yl]pyrimidine
CID 155443305
2,4-diphenyl-6-(3-spiro[4a,9a-dihydrofluorene-9,9'-xanthene]-3'-ylphenyl)-1,3,5-triazine
CID 155442764
2-(4-dibenzofuran-4-ylphenyl)-4-phenyl-6-(3-spiro[4a,9a-dihydrofluorene-9,9'-xanthene]-3'-ylphenyl)-1,3,5-triazine
CID 155443037
2-phenyl-4-pyridin-2-yl-6-spiro[4a,9a-dihydrofluorene-9,9'-xanthene]-2'-ylpyrimidine
CID 155443428
4-naphthalen-2-yl-2-phenyl-6-(4-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)pyrimidine
CID 140947149

Frequently Asked Questions

What is the IUPAC name of 4-phenanthren-2-yl-6-phenyl-2-(4-spiro[4a,9a-dihydrofluorene-9,9'-xanthene]-4'-ylphenyl)pyrimidine?
The IUPAC name of 4-phenanthren-2-yl-6-phenyl-2-(4-spiro[4a,9a-dihydrofluorene-9,9'-xanthene]-4'-ylphenyl)pyrimidine (CID 155442773) is 4-phenanthren-2-yl-6-phenyl-2-(4-spiro[4a,9a-dihydrofluorene-9,9'-xanthene]-4'-ylphenyl)pyrimidine.
What is the SMILES notation for 4-phenanthren-2-yl-6-phenyl-2-(4-spiro[4a,9a-dihydrofluorene-9,9'-xanthene]-4'-ylphenyl)pyrimidine?
The canonical SMILES for 4-phenanthren-2-yl-6-phenyl-2-(4-spiro[4a,9a-dihydrofluorene-9,9'-xanthene]-4'-ylphenyl)pyrimidine is C1=CC2c3ccccc3C3(c4ccccc4Oc4c(-c5ccc(-c6nc(-c7ccccc7)cc(-c7ccc8c(ccc9ccccc98)c7)n6)cc5)cccc43)C2C=C1.
What is the InChIKey of 4-phenanthren-2-yl-6-phenyl-2-(4-spiro[4a,9a-dihydrofluorene-9,9'-xanthene]-4'-ylphenyl)pyrimidine?
The InChIKey is FSICLRQSTHJFPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H36N2O/c1-2-14-37(15-3-1)50-34-51(40-31-32-42-39(33-40)30-27-35-13-4-5-16-41(35)42)57-54(56-50)38-28-25-36(26-29-38)43-19-12-23-49-53(43)58-52-24-11-10-22-48(52)55(49)46-20-8-6-17-44(46)45-18-7-9-21-47(45)55/h1-34,44,46H.
What are the key properties of 4-phenanthren-2-yl-6-phenyl-2-(4-spiro[4a,9a-dihydrofluorene-9,9'-xanthene]-4'-ylphenyl)pyrimidine?
4-phenanthren-2-yl-6-phenyl-2-(4-spiro[4a,9a-dihydrofluorene-9,9'-xanthene]-4'-ylphenyl)pyrimidine has a molecular weight of 740.91 g/mol, XLogP of 13.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenanthren-2-yl-6-phenyl-2-(4-spiro[4a,9a-dihydrofluorene-9,9'-xanthene]-4'-ylphenyl)pyrimidine is sourced from PubChem (CID 155442773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).