2-cyclohexa-2,4-dien-1-yl-4-phenyl-6-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidine

C47H32N2O — CID 155443482

IUPAC2-cyclohexa-2,4-dien-1-yl-4-phenyl-6-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidine
SMILESC1=CCC(c2nc(-c3ccccc3)cc(-c3cccc(-c4ccc5c(c4)Oc4ccccc4C54c5ccccc5-c5ccccc54)c3)n2)C=C1
InChIInChI=1S/C47H32N2O/c1-3-14-31(15-4-1)42-30-43(49-46(48-42)32-16-5-2-6-17-32)35-19-13-18-33(28-35)34-26-27-41-45(29-34)50-44-25-12-11-24-40(44)47(41)38-22-9-7-20-36(38)37-21-8-10-23-39(37)47/h1-16,18-30,32H,17H2
InChIKeyRUYTZQLDRYGZRC-UHFFFAOYSA-N
MW640.79 g/mol
LogP11.55
Rot. Bonds4

About 2-cyclohexa-2,4-dien-1-yl-4-phenyl-6-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidine

2-cyclohexa-2,4-dien-1-yl-4-phenyl-6-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidine (PubChem CID 155443482) has the molecular formula C47H32N2O and a molecular weight of 640.79 g/mol. Its IUPAC name is 2-cyclohexa-2,4-dien-1-yl-4-phenyl-6-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidine.

Molecular Properties

Compound Name2-cyclohexa-2,4-dien-1-yl-4-phenyl-6-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidine
PubChem CID155443482
Molecular FormulaC47H32N2O
Molecular Weight640.79 g/mol
Exact Mass640.25
IUPAC Name2-cyclohexa-2,4-dien-1-yl-4-phenyl-6-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidine
SMILESC1=CCC(c2nc(-c3ccccc3)cc(-c3cccc(-c4ccc5c(c4)Oc4ccccc4C54c5ccccc5-c5ccccc54)c3)n2)C=C1
InChIInChI=1S/C47H32N2O/c1-3-14-31(15-4-1)42-30-43(49-46(48-42)32-16-5-2-6-17-32)35-19-13-18-33(28-35)34-26-27-41-45(29-34)50-44-25-12-11-24-40(44)47(41)38-22-9-7-20-36(38)37-21-8-10-23-39(37)47/h1-16,18-30,32H,17H2
InChIKeyRUYTZQLDRYGZRC-UHFFFAOYSA-N
XLogP11.55
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.79
LogP ≤ 511.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-cyclohexa-2,4-dien-1-yl-4-[4-(4-phenylphenyl)phenyl]-6-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,5-triazine
CID 174255529
2-cyclohexa-2,4-dien-1-yl-4-[3-(9,9-diphenylxanthen-3-yl)phenyl]-6-(3-phenylphenyl)-1,3,5-triazine
CID 146388782
4-phenyl-6-(3-phenylphenyl)-2-[3-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)phenyl]pyrimidine
CID 140947168
4-phenyl-6-(3-phenylphenyl)-2-(2-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidine
CID 137389218
4-naphthalen-2-yl-2-phenyl-6-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidine
CID 137389240
4-phenyl-6-(4-phenylphenyl)-2-[4-[6'-[4-[6-phenyl-2-(4-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidin-4-yl]phenyl]spiro[fluorene-9,9'-xanthene]-3'-yl]phenyl]pyrimidine
CID 155305190
4,6-bis(4-phenylphenyl)-2-(4-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidine;4-phenyl-6-(2-phenylphenyl)-2-(4-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidine;4-phenyl-6-(3-phenylphenyl)-2-(4-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidine;4-phenyl-6-(4-phenylphenyl)-2-(4-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidine
CID 157164289
4-phenyl-6-(2-phenylphenyl)-2-[3-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)phenyl]pyrimidine
CID 137389330
2-[3-[6'-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]-2-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]spiro[fluorene-9,9'-xanthene]-2'-yl]phenyl]-4-phenyl-6-[2-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-xanthene]-3'-yl]-1,3,5-triazine
CID 166650929
4-phenyl-6-(6-phenylcyclohexa-1,3-dien-1-yl)-2-(4-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidine
CID 155443087
4-phenyl-6-(3-phenylphenyl)-2-(3-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)pyrimidine
CID 140947343
4-phenyl-6-(3-phenylphenyl)-2-(4-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)pyrimidine
CID 130379969

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-2,4-dien-1-yl-4-phenyl-6-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidine?
The IUPAC name of 2-cyclohexa-2,4-dien-1-yl-4-phenyl-6-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidine (CID 155443482) is 2-cyclohexa-2,4-dien-1-yl-4-phenyl-6-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidine.
What is the SMILES notation for 2-cyclohexa-2,4-dien-1-yl-4-phenyl-6-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidine?
The canonical SMILES for 2-cyclohexa-2,4-dien-1-yl-4-phenyl-6-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidine is C1=CCC(c2nc(-c3ccccc3)cc(-c3cccc(-c4ccc5c(c4)Oc4ccccc4C54c5ccccc5-c5ccccc54)c3)n2)C=C1.
What is the InChIKey of 2-cyclohexa-2,4-dien-1-yl-4-phenyl-6-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidine?
The InChIKey is RUYTZQLDRYGZRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H32N2O/c1-3-14-31(15-4-1)42-30-43(49-46(48-42)32-16-5-2-6-17-32)35-19-13-18-33(28-35)34-26-27-41-45(29-34)50-44-25-12-11-24-40(44)47(41)38-22-9-7-20-36(38)37-21-8-10-23-39(37)47/h1-16,18-30,32H,17H2.
What are the key properties of 2-cyclohexa-2,4-dien-1-yl-4-phenyl-6-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidine?
2-cyclohexa-2,4-dien-1-yl-4-phenyl-6-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidine has a molecular weight of 640.79 g/mol, XLogP of 11.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexa-2,4-dien-1-yl-4-phenyl-6-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidine is sourced from PubChem (CID 155443482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).