4-(6H-phenalen-2-yl)-6-phenyl-2-spiro[1,2-dihydrofluorene-9,9'-xanthene]-3'-ylpyrimidine

C48H32N2O — CID 130379780

IUPAC4-(6H-phenalen-2-yl)-6-phenyl-2-spiro[1,2-dihydrofluorene-9,9'-xanthene]-3'-ylpyrimidine
SMILESC1=CC2=C(CC1)C1(c3ccccc3Oc3cc(-c4nc(-c5ccccc5)cc(-c5cc6c7c(cccc7c5)CC=C6)n4)ccc31)c1ccccc12
InChIInChI=1S/C48H32N2O/c1-2-12-30(13-3-1)42-29-43(35-26-32-16-10-14-31-15-11-17-33(27-35)46(31)32)50-47(49-42)34-24-25-41-45(28-34)51-44-23-9-8-22-40(44)48(41)38-20-6-4-18-36(38)37-19-5-7-21-39(37)48/h1-6,8-14,16-20,22-29H,7,15,21H2
InChIKeyYPDFAAUGHIRPCV-UHFFFAOYSA-N
MW652.80 g/mol
LogP11.76
Rot. Bonds3

About 4-(6H-phenalen-2-yl)-6-phenyl-2-spiro[1,2-dihydrofluorene-9,9'-xanthene]-3'-ylpyrimidine

4-(6H-phenalen-2-yl)-6-phenyl-2-spiro[1,2-dihydrofluorene-9,9'-xanthene]-3'-ylpyrimidine (PubChem CID 130379780) has the molecular formula C48H32N2O and a molecular weight of 652.80 g/mol. Its IUPAC name is 4-(6H-phenalen-2-yl)-6-phenyl-2-spiro[1,2-dihydrofluorene-9,9'-xanthene]-3'-ylpyrimidine.

Molecular Properties

Compound Name4-(6H-phenalen-2-yl)-6-phenyl-2-spiro[1,2-dihydrofluorene-9,9'-xanthene]-3'-ylpyrimidine
PubChem CID130379780
Molecular FormulaC48H32N2O
Molecular Weight652.80 g/mol
Exact Mass652.25
IUPAC Name4-(6H-phenalen-2-yl)-6-phenyl-2-spiro[1,2-dihydrofluorene-9,9'-xanthene]-3'-ylpyrimidine
SMILESC1=CC2=C(CC1)C1(c3ccccc3Oc3cc(-c4nc(-c5ccccc5)cc(-c5cc6c7c(cccc7c5)CC=C6)n4)ccc31)c1ccccc12
InChIInChI=1S/C48H32N2O/c1-2-12-30(13-3-1)42-29-43(35-26-32-16-10-14-31-15-11-17-33(27-35)46(31)32)50-47(49-42)34-24-25-41-45(28-34)51-44-23-9-8-22-40(44)48(41)38-20-6-4-18-36(38)37-19-5-7-21-39(37)48/h1-6,8-14,16-20,22-29H,7,15,21H2
InChIKeyYPDFAAUGHIRPCV-UHFFFAOYSA-N
XLogP11.76
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.80
LogP ≤ 511.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(6H-phenalen-2-yl)-6-phenyl-2-spiro[1,2-dihydrofluorene-9,9'-xanthene]-3'-ylpyrimidine?
The IUPAC name of 4-(6H-phenalen-2-yl)-6-phenyl-2-spiro[1,2-dihydrofluorene-9,9'-xanthene]-3'-ylpyrimidine (CID 130379780) is 4-(6H-phenalen-2-yl)-6-phenyl-2-spiro[1,2-dihydrofluorene-9,9'-xanthene]-3'-ylpyrimidine.
What is the SMILES notation for 4-(6H-phenalen-2-yl)-6-phenyl-2-spiro[1,2-dihydrofluorene-9,9'-xanthene]-3'-ylpyrimidine?
The canonical SMILES for 4-(6H-phenalen-2-yl)-6-phenyl-2-spiro[1,2-dihydrofluorene-9,9'-xanthene]-3'-ylpyrimidine is C1=CC2=C(CC1)C1(c3ccccc3Oc3cc(-c4nc(-c5ccccc5)cc(-c5cc6c7c(cccc7c5)CC=C6)n4)ccc31)c1ccccc12.
What is the InChIKey of 4-(6H-phenalen-2-yl)-6-phenyl-2-spiro[1,2-dihydrofluorene-9,9'-xanthene]-3'-ylpyrimidine?
The InChIKey is YPDFAAUGHIRPCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H32N2O/c1-2-12-30(13-3-1)42-29-43(35-26-32-16-10-14-31-15-11-17-33(27-35)46(31)32)50-47(49-42)34-24-25-41-45(28-34)51-44-23-9-8-22-40(44)48(41)38-20-6-4-18-36(38)37-19-5-7-21-39(37)48/h1-6,8-14,16-20,22-29H,7,15,21H2.
What are the key properties of 4-(6H-phenalen-2-yl)-6-phenyl-2-spiro[1,2-dihydrofluorene-9,9'-xanthene]-3'-ylpyrimidine?
4-(6H-phenalen-2-yl)-6-phenyl-2-spiro[1,2-dihydrofluorene-9,9'-xanthene]-3'-ylpyrimidine has a molecular weight of 652.80 g/mol, XLogP of 11.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6H-phenalen-2-yl)-6-phenyl-2-spiro[1,2-dihydrofluorene-9,9'-xanthene]-3'-ylpyrimidine is sourced from PubChem (CID 130379780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).