2,4-diphenyl-6-(4-spiro[pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene-21,9'-xanthene]-4'-ylphenyl)pyrimidine

C55H34N2O — CID 163651449

IUPAC2,4-diphenyl-6-(4-spiro[pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene-21,9'-xanthene]-4'-ylphenyl)pyrimidine
SMILESc1ccc(-c2cc(-c3ccc(-c4cccc5c4Oc4ccccc4C54c5ccccc5-c5c4c4ccccc4c4ccccc54)cc3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C55H34N2O/c1-3-16-36(17-4-1)48-34-49(57-54(56-48)38-18-5-2-6-19-38)37-32-30-35(31-33-37)39-25-15-28-47-53(39)58-50-29-14-13-27-46(50)55(47)45-26-12-11-24-44(45)51-42-22-9-7-20-40(42)41-21-8-10-23-43(41)52(51)55/h1-34H
InChIKeyIMPDTQXAJUKQGV-UHFFFAOYSA-N
MW738.89 g/mol
LogP13.92
Rot. Bonds4

About 2,4-diphenyl-6-(4-spiro[pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene-21,9'-xanthene]-4'-ylphenyl)pyrimidine

2,4-diphenyl-6-(4-spiro[pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene-21,9'-xanthene]-4'-ylphenyl)pyrimidine (PubChem CID 163651449) has the molecular formula C55H34N2O and a molecular weight of 738.89 g/mol. Its IUPAC name is 2,4-diphenyl-6-(4-spiro[pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene-21,9'-xanthene]-4'-ylphenyl)pyrimidine.

Molecular Properties

Compound Name2,4-diphenyl-6-(4-spiro[pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene-21,9'-xanthene]-4'-ylphenyl)pyrimidine
PubChem CID163651449
Molecular FormulaC55H34N2O
Molecular Weight738.89 g/mol
Exact Mass738.27
IUPAC Name2,4-diphenyl-6-(4-spiro[pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene-21,9'-xanthene]-4'-ylphenyl)pyrimidine
SMILESc1ccc(-c2cc(-c3ccc(-c4cccc5c4Oc4ccccc4C54c5ccccc5-c5c4c4ccccc4c4ccccc54)cc3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C55H34N2O/c1-3-16-36(17-4-1)48-34-49(57-54(56-48)38-18-5-2-6-19-38)37-32-30-35(31-33-37)39-25-15-28-47-53(39)58-50-29-14-13-27-46(50)55(47)45-26-12-11-24-44(45)51-42-22-9-7-20-40(42)41-21-8-10-23-43(41)52(51)55/h1-34H
InChIKeyIMPDTQXAJUKQGV-UHFFFAOYSA-N
XLogP13.92
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.89
LogP ≤ 513.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,4-diphenyl-6-(4-spiro[pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene-21,9'-xanthene]-4'-ylphenyl)pyrimidine with MolForge

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Related Compounds

16-(4-Methoxyphenyl)-14-methyl-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12,14,16-octaene
CID 327438
4-(2-Methoxy-4,5-diphenylphenyl)-2-phenyl-6-(2-phenylethyl)pyrimidine
CID 163109835
CID 129022944
CID 129022944
CID 129023009
CID 129023009
CID 129023275
CID 129023275
CID 129023377
CID 129023377
12-(4,6-Diphenyl-1,3,5-triazin-2-yl)-2'-phenylspiro[indeno[1,2-a]carbazole-7,9'-xanthene]
CID 129133123
5-[3-(4,6-Diphenylpyrimidin-2-yl)phenyl]-2'-phenylspiro[indeno[2,1-b]carbazole-7,9'-xanthene]
CID 129133141
4,6-Diphenyl-2-(4-spiro[fluorene-9,9'-xanthene]-3-ylcyclohexa-1,3-dien-1-yl)pyrimidine
CID 129263848
2-Phenyl-4-(4-phenylphenyl)-6-[4-(3-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)phenyl]-1,3,5-triazine
CID 129263874
4,6-Diphenyl-2-[4-[6-(2-phenylmethoxyphenyl)-2-pyridinyl]phenyl]pyrimidine
CID 134223996
2-Cyclohexa-1,5-dien-1-yl-4-[6-(2,6-dipyridin-2-yl-4-pyridinyl)spiro[fluorene-9,9'-xanthene]-3-yl]-6-phenyl-1,3,5-triazine
CID 163645579

Frequently Asked Questions

What is the IUPAC name of 2,4-diphenyl-6-(4-spiro[pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene-21,9'-xanthene]-4'-ylphenyl)pyrimidine?
The IUPAC name of 2,4-diphenyl-6-(4-spiro[pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene-21,9'-xanthene]-4'-ylphenyl)pyrimidine (CID 163651449) is 2,4-diphenyl-6-(4-spiro[pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene-21,9'-xanthene]-4'-ylphenyl)pyrimidine.
What is the SMILES notation for 2,4-diphenyl-6-(4-spiro[pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene-21,9'-xanthene]-4'-ylphenyl)pyrimidine?
The canonical SMILES for 2,4-diphenyl-6-(4-spiro[pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene-21,9'-xanthene]-4'-ylphenyl)pyrimidine is c1ccc(-c2cc(-c3ccc(-c4cccc5c4Oc4ccccc4C54c5ccccc5-c5c4c4ccccc4c4ccccc54)cc3)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 2,4-diphenyl-6-(4-spiro[pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene-21,9'-xanthene]-4'-ylphenyl)pyrimidine?
The InChIKey is IMPDTQXAJUKQGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H34N2O/c1-3-16-36(17-4-1)48-34-49(57-54(56-48)38-18-5-2-6-19-38)37-32-30-35(31-33-37)39-25-15-28-47-53(39)58-50-29-14-13-27-46(50)55(47)45-26-12-11-24-44(45)51-42-22-9-7-20-40(42)41-21-8-10-23-43(41)52(51)55/h1-34H.
What are the key properties of 2,4-diphenyl-6-(4-spiro[pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene-21,9'-xanthene]-4'-ylphenyl)pyrimidine?
2,4-diphenyl-6-(4-spiro[pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene-21,9'-xanthene]-4'-ylphenyl)pyrimidine has a molecular weight of 738.89 g/mol, XLogP of 13.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diphenyl-6-(4-spiro[pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene-21,9'-xanthene]-4'-ylphenyl)pyrimidine is sourced from PubChem (CID 163651449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).