4-phenyl-2-(4-phenylphenyl)-6-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-2'-ylpyrimidine

C55H34N2O — CID 139306382

IUPAC4-phenyl-2-(4-phenylphenyl)-6-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-2'-ylpyrimidine
SMILESc1ccc(-c2ccc(-c3nc(-c4ccccc4)cc(-c4ccc5c(c4)C4(c6ccccc6-5)c5ccc6ccccc6c5Oc5c4ccc4ccccc54)n3)cc2)cc1
InChIInChI=1S/C55H34N2O/c1-3-13-35(14-4-1)36-23-25-40(26-24-36)54-56-50(39-17-5-2-6-18-39)34-51(57-54)41-27-30-45-44-21-11-12-22-46(44)55(49(45)33-41)47-31-28-37-15-7-9-19-42(37)52(47)58-53-43-20-10-8-16-38(43)29-32-48(53)55/h1-34H
InChIKeyJJKCWKVBFNZWSQ-UHFFFAOYSA-N
MW738.89 g/mol
LogP13.92
Rot. Bonds4

About 4-phenyl-2-(4-phenylphenyl)-6-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-2'-ylpyrimidine

4-phenyl-2-(4-phenylphenyl)-6-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-2'-ylpyrimidine (PubChem CID 139306382) has the molecular formula C55H34N2O and a molecular weight of 738.89 g/mol. Its IUPAC name is 4-phenyl-2-(4-phenylphenyl)-6-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-2'-ylpyrimidine.

Molecular Properties

Compound Name4-phenyl-2-(4-phenylphenyl)-6-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-2'-ylpyrimidine
PubChem CID139306382
Molecular FormulaC55H34N2O
Molecular Weight738.89 g/mol
Exact Mass738.27
IUPAC Name4-phenyl-2-(4-phenylphenyl)-6-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-2'-ylpyrimidine
SMILESc1ccc(-c2ccc(-c3nc(-c4ccccc4)cc(-c4ccc5c(c4)C4(c6ccccc6-5)c5ccc6ccccc6c5Oc5c4ccc4ccccc54)n3)cc2)cc1
InChIInChI=1S/C55H34N2O/c1-3-13-35(14-4-1)36-23-25-40(26-24-36)54-56-50(39-17-5-2-6-18-39)34-51(57-54)41-27-30-45-44-21-11-12-22-46(44)55(49(45)33-41)47-31-28-37-15-7-9-19-42(37)52(47)58-53-43-20-10-8-16-38(43)29-32-48(53)55/h1-34H
InChIKeyJJKCWKVBFNZWSQ-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

Analyze 4-phenyl-2-(4-phenylphenyl)-6-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-2'-ylpyrimidine with MolForge

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Related Compounds

4,6-diphenyl-2-(4-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-3'-ylphenyl)pyrimidine
CID 139306402
9-[4-(2-phenyl-6-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-2'-ylpyrimidin-4-yl)phenyl]carbazole
CID 139306445
4-phenyl-6-(3-phenylphenyl)-2-spiro[benzo[c]xanthene-7,9'-fluorene]-10-ylpyrimidine
CID 155054785
4-(4-naphthalen-1-ylphenyl)-2-phenyl-6-spiro[benzo[c]xanthene-7,9'-fluorene]-10-ylpyrimidine
CID 155054872
2'-(9,9'-spirobi[fluorene]-2-yl)spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]
CID 170034318
4-phenyl-2-[4-[4-[4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)pyrimidin-2-yl]phenyl]phenyl]-6-(9,9'-spirobi[fluorene]-2-yl)pyrimidine
CID 88557841
4,6-diphenyl-2-(4-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-3'-ylphenyl)pyrimidine;2,4-diphenyl-6-(4-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-3'-ylphenyl)-1,3,5-triazine;2-(4-phenylphenyl)-4-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-3'-ylquinazoline;4-(4-phenylphenyl)-2-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-3'-ylquinazoline
CID 159241281
2-phenyl-4-(4-phenylphenyl)-6-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-3-ylpyrimidine
CID 155186130
4-(4-naphthalen-1-ylphenyl)-6-(4-phenylphenyl)-2-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-ylpyrimidine
CID 130261218
2-phenyl-2'-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]spiro[2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]
CID 134304893
2,4-diphenyl-6-spiro[fluorene-9,9'-xanthene]-2-ylpyrimidine
CID 139306316
4-phenanthren-2-yl-2-phenyl-6-(4-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)pyrimidine
CID 130379891

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-2-(4-phenylphenyl)-6-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-2'-ylpyrimidine?
The IUPAC name of 4-phenyl-2-(4-phenylphenyl)-6-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-2'-ylpyrimidine (CID 139306382) is 4-phenyl-2-(4-phenylphenyl)-6-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-2'-ylpyrimidine.
What is the SMILES notation for 4-phenyl-2-(4-phenylphenyl)-6-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-2'-ylpyrimidine?
The canonical SMILES for 4-phenyl-2-(4-phenylphenyl)-6-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-2'-ylpyrimidine is c1ccc(-c2ccc(-c3nc(-c4ccccc4)cc(-c4ccc5c(c4)C4(c6ccccc6-5)c5ccc6ccccc6c5Oc5c4ccc4ccccc54)n3)cc2)cc1.
What is the InChIKey of 4-phenyl-2-(4-phenylphenyl)-6-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-2'-ylpyrimidine?
The InChIKey is JJKCWKVBFNZWSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H34N2O/c1-3-13-35(14-4-1)36-23-25-40(26-24-36)54-56-50(39-17-5-2-6-18-39)34-51(57-54)41-27-30-45-44-21-11-12-22-46(44)55(49(45)33-41)47-31-28-37-15-7-9-19-42(37)52(47)58-53-43-20-10-8-16-38(43)29-32-48(53)55/h1-34H.
What are the key properties of 4-phenyl-2-(4-phenylphenyl)-6-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-2'-ylpyrimidine?
4-phenyl-2-(4-phenylphenyl)-6-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-2'-ylpyrimidine 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 4-phenyl-2-(4-phenylphenyl)-6-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-2'-ylpyrimidine is sourced from PubChem (CID 139306382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).