4-(4-cyclohexa-2,4-dien-1-ylnaphthalen-1-yl)-6-phenyl-2-(2-spiro[8,8a-dihydroxanthene-9,9'-fluorene]-3-ylphenyl)pyrimidine

C57H40N2O — CID 130379515

IUPAC4-(4-cyclohexa-2,4-dien-1-ylnaphthalen-1-yl)-6-phenyl-2-(2-spiro[8,8a-dihydroxanthene-9,9'-fluorene]-3-ylphenyl)pyrimidine
SMILESC1=CCC(c2ccc(-c3cc(-c4ccccc4)nc(-c4ccccc4-c4ccc5c(c4)OC4=CC=CCC4C54c5ccccc5-c5ccccc54)n3)c3ccccc23)C=C1
InChIInChI=1S/C57H40N2O/c1-3-17-37(18-4-1)41-32-33-46(43-23-9-8-22-42(41)43)53-36-52(38-19-5-2-6-20-38)58-56(59-53)47-26-10-7-21-40(47)39-31-34-51-55(35-39)60-54-30-16-15-29-50(54)57(51)48-27-13-11-24-44(48)45-25-12-14-28-49(45)57/h1-17,19-28,30-37,50H,18,29H2
InChIKeyGYPOHGZWSSEYSR-UHFFFAOYSA-N
MW768.96 g/mol
LogP14.06
Rot. Bonds5

About 4-(4-cyclohexa-2,4-dien-1-ylnaphthalen-1-yl)-6-phenyl-2-(2-spiro[8,8a-dihydroxanthene-9,9'-fluorene]-3-ylphenyl)pyrimidine

4-(4-cyclohexa-2,4-dien-1-ylnaphthalen-1-yl)-6-phenyl-2-(2-spiro[8,8a-dihydroxanthene-9,9'-fluorene]-3-ylphenyl)pyrimidine (PubChem CID 130379515) has the molecular formula C57H40N2O and a molecular weight of 768.96 g/mol. Its IUPAC name is 4-(4-cyclohexa-2,4-dien-1-ylnaphthalen-1-yl)-6-phenyl-2-(2-spiro[8,8a-dihydroxanthene-9,9'-fluorene]-3-ylphenyl)pyrimidine.

Molecular Properties

Compound Name4-(4-cyclohexa-2,4-dien-1-ylnaphthalen-1-yl)-6-phenyl-2-(2-spiro[8,8a-dihydroxanthene-9,9'-fluorene]-3-ylphenyl)pyrimidine
PubChem CID130379515
Molecular FormulaC57H40N2O
Molecular Weight768.96 g/mol
Exact Mass768.31
IUPAC Name4-(4-cyclohexa-2,4-dien-1-ylnaphthalen-1-yl)-6-phenyl-2-(2-spiro[8,8a-dihydroxanthene-9,9'-fluorene]-3-ylphenyl)pyrimidine
SMILESC1=CCC(c2ccc(-c3cc(-c4ccccc4)nc(-c4ccccc4-c4ccc5c(c4)OC4=CC=CCC4C54c5ccccc5-c5ccccc54)n3)c3ccccc23)C=C1
InChIInChI=1S/C57H40N2O/c1-3-17-37(18-4-1)41-32-33-46(43-23-9-8-22-42(41)43)53-36-52(38-19-5-2-6-20-38)58-56(59-53)47-26-10-7-21-40(47)39-31-34-51-55(35-39)60-54-30-16-15-29-50(54)57(51)48-27-13-11-24-44(48)45-25-12-14-28-49(45)57/h1-17,19-28,30-37,50H,18,29H2
InChIKeyGYPOHGZWSSEYSR-UHFFFAOYSA-N
XLogP14.06
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.96
LogP ≤ 514.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-(4-cyclohexa-2,4-dien-1-ylnaphthalen-1-yl)-6-phenyl-2-(2-spiro[8,8a-dihydroxanthene-9,9'-fluorene]-3-ylphenyl)pyrimidine with MolForge

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Related Compounds

2-cyclohexa-2,4-dien-1-yl-4-phenyl-6-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidine
CID 155443482
9-phenyl-1-(6'-phenylspiro[1,9a-dihydroxanthene-9,9'-xanthene]-3'-yl)carbazole
CID 118860674
2-cyclohexa-2,4-dien-1-yl-4-phenyl-6-[2-[2-(2-triphenylen-2-ylphenyl)phenyl]phenyl]pyrimidine
CID 134407069
2,4-bis(3-phenylphenyl)-6-(4-spiro[3,4-dihydrofluorene-9,9'-8,8a-dihydroxanthene]-3'-ylphenyl)-1,3,5-triazine
CID 130379921
2-cyclohexa-2,4-dien-1-yl-4-[3-(4-naphthalen-1-yl-6-phenylpyrimidin-2-yl)naphthalen-2-yl]-6-phenyl-1,3,5-triazine
CID 166656868
4-(4-bromonaphthalen-1-yl)-2-cyclohexa-2,4-dien-1-yl-6-(4-phenylphenyl)pyrimidine
CID 167257422
4-cyclohexa-2,4-dien-1-yl-2-phenyl-6-(2-spiro[fluorene-9,15'-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene]-2-ylphenyl)pyridine
CID 153357773
4-(1,2-dihydropyridin-6-yl)-6-phenyl-2-(2-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidine
CID 137389212
4-cyclohexa-2,4-dien-1-yl-6-phenyl-2-(8-triphenylen-2-yldibenzofuran-1-yl)pyrimidine
CID 134198873
4-phenyl-6-(3-phenylphenyl)-2-(2-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidine
CID 137389218
2-[9-[4-(4-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]dibenzofuran-4-yl]-4,6-diphenyl-1,3,5-triazine
CID 163580766
4,6-diphenyl-2-(2-spiro[fluorene-9,9'-xanthene]-3'-ylnaphthalen-1-yl)pyrimidine
CID 130379318

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyclohexa-2,4-dien-1-ylnaphthalen-1-yl)-6-phenyl-2-(2-spiro[8,8a-dihydroxanthene-9,9'-fluorene]-3-ylphenyl)pyrimidine?
The IUPAC name of 4-(4-cyclohexa-2,4-dien-1-ylnaphthalen-1-yl)-6-phenyl-2-(2-spiro[8,8a-dihydroxanthene-9,9'-fluorene]-3-ylphenyl)pyrimidine (CID 130379515) is 4-(4-cyclohexa-2,4-dien-1-ylnaphthalen-1-yl)-6-phenyl-2-(2-spiro[8,8a-dihydroxanthene-9,9'-fluorene]-3-ylphenyl)pyrimidine.
What is the SMILES notation for 4-(4-cyclohexa-2,4-dien-1-ylnaphthalen-1-yl)-6-phenyl-2-(2-spiro[8,8a-dihydroxanthene-9,9'-fluorene]-3-ylphenyl)pyrimidine?
The canonical SMILES for 4-(4-cyclohexa-2,4-dien-1-ylnaphthalen-1-yl)-6-phenyl-2-(2-spiro[8,8a-dihydroxanthene-9,9'-fluorene]-3-ylphenyl)pyrimidine is C1=CCC(c2ccc(-c3cc(-c4ccccc4)nc(-c4ccccc4-c4ccc5c(c4)OC4=CC=CCC4C54c5ccccc5-c5ccccc54)n3)c3ccccc23)C=C1.
What is the InChIKey of 4-(4-cyclohexa-2,4-dien-1-ylnaphthalen-1-yl)-6-phenyl-2-(2-spiro[8,8a-dihydroxanthene-9,9'-fluorene]-3-ylphenyl)pyrimidine?
The InChIKey is GYPOHGZWSSEYSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H40N2O/c1-3-17-37(18-4-1)41-32-33-46(43-23-9-8-22-42(41)43)53-36-52(38-19-5-2-6-20-38)58-56(59-53)47-26-10-7-21-40(47)39-31-34-51-55(35-39)60-54-30-16-15-29-50(54)57(51)48-27-13-11-24-44(48)45-25-12-14-28-49(45)57/h1-17,19-28,30-37,50H,18,29H2.
What are the key properties of 4-(4-cyclohexa-2,4-dien-1-ylnaphthalen-1-yl)-6-phenyl-2-(2-spiro[8,8a-dihydroxanthene-9,9'-fluorene]-3-ylphenyl)pyrimidine?
4-(4-cyclohexa-2,4-dien-1-ylnaphthalen-1-yl)-6-phenyl-2-(2-spiro[8,8a-dihydroxanthene-9,9'-fluorene]-3-ylphenyl)pyrimidine has a molecular weight of 768.96 g/mol, XLogP of 14.06, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyclohexa-2,4-dien-1-ylnaphthalen-1-yl)-6-phenyl-2-(2-spiro[8,8a-dihydroxanthene-9,9'-fluorene]-3-ylphenyl)pyrimidine is sourced from PubChem (CID 130379515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).