6-phenyl-4-(2-phenylphenyl)-2-[3-(3-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)phenyl]-1,6-dihydropyrimidine

C59H40N2O — CID 155443258

IUPAC6-phenyl-4-(2-phenylphenyl)-2-[3-(3-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)phenyl]-1,6-dihydropyrimidine
SMILESC1=C(c2ccccc2-c2ccccc2)N=C(c2cccc(-c3cccc(-c4cccc5c4Oc4ccccc4C54c5ccccc5-c5ccccc54)c3)c2)NC1c1ccccc1
InChIInChI=1S/C59H40N2O/c1-3-18-39(19-4-1)45-26-7-8-29-49(45)55-38-54(40-20-5-2-6-21-40)60-58(61-55)44-25-16-23-42(37-44)41-22-15-24-43(36-41)46-30-17-34-53-57(46)62-56-35-14-13-33-52(56)59(53)50-31-11-9-27-47(50)48-28-10-12-32-51(48)59/h1-38,54H,(H,60,61)
InChIKeyISYJREKARCRLHF-UHFFFAOYSA-N
MW792.98 g/mol
LogP14.29
Rot. Bonds6

About 6-phenyl-4-(2-phenylphenyl)-2-[3-(3-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)phenyl]-1,6-dihydropyrimidine

6-phenyl-4-(2-phenylphenyl)-2-[3-(3-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)phenyl]-1,6-dihydropyrimidine (PubChem CID 155443258) has the molecular formula C59H40N2O and a molecular weight of 792.98 g/mol. Its IUPAC name is 6-phenyl-4-(2-phenylphenyl)-2-[3-(3-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)phenyl]-1,6-dihydropyrimidine.

Molecular Properties

Compound Name6-phenyl-4-(2-phenylphenyl)-2-[3-(3-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)phenyl]-1,6-dihydropyrimidine
PubChem CID155443258
Molecular FormulaC59H40N2O
Molecular Weight792.98 g/mol
Exact Mass792.31
IUPAC Name6-phenyl-4-(2-phenylphenyl)-2-[3-(3-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)phenyl]-1,6-dihydropyrimidine
SMILESC1=C(c2ccccc2-c2ccccc2)N=C(c2cccc(-c3cccc(-c4cccc5c4Oc4ccccc4C54c5ccccc5-c5ccccc54)c3)c2)NC1c1ccccc1
InChIInChI=1S/C59H40N2O/c1-3-18-39(19-4-1)45-26-7-8-29-49(45)55-38-54(40-20-5-2-6-21-40)60-58(61-55)44-25-16-23-42(37-44)41-22-15-24-43(36-41)46-30-17-34-53-57(46)62-56-35-14-13-33-52(56)59(53)50-31-11-9-27-47(50)48-28-10-12-32-51(48)59/h1-38,54H,(H,60,61)
InChIKeyISYJREKARCRLHF-UHFFFAOYSA-N
XLogP14.29
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.98
LogP ≤ 514.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-phenyl-6-(2-phenylphenyl)-2-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)-1,4-dihydropyrimidine
CID 148834800
4,6-bis(3-phenylphenyl)-2-(2-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)-1,4-dihydropyrimidine
CID 137388370
4,6-diphenyl-2-[3-(4-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)phenyl]-1,2-dihydropyrimidine
CID 137388504
4,6-bis(4-phenylphenyl)-2-(3-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)pyrimidine
CID 140947301
2,4-diphenyl-6-[4-(4-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)phenyl]-1,3,5-triazine
CID 137388725
2-phenyl-4-(4-phenylphenyl)-6-(4-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)-1,3,5-triazine
CID 130379042
2-phenyl-4-(2-phenylphenyl)-6-(2-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)pyrimidine
CID 137388570
2,4-diphenyl-6-[4-(4-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)phenyl]pyrimidine
CID 137388381
2,4-diphenyl-6-[3-(3-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)phenyl]-1,2,3,4-tetrahydropyrimidine
CID 129263795
4,6-diphenyl-2-[2-(4-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)phenyl]pyrimidine;4,6-diphenyl-2-[4-(2-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)phenyl]pyrimidine;4-phenyl-6-(3-phenylphenyl)-2-[3-(3-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)phenyl]pyrimidine;4-phenyl-6-(4-phenylphenyl)-2-[3-(3-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)phenyl]pyrimidine
CID 158213395
4,6-diphenyl-2-[3-(3-spiro[fluorene-9,9'-xanthene]-3-ylphenyl)phenyl]-1,2,3,4-tetrahydropyrimidine
CID 129263547
4'-[10-(2-phenylphenyl)-8-spiro[fluorene-9,9'-xanthene]-4'-ylanthracen-1-yl]spiro[fluorene-9,9'-xanthene]
CID 155333446

Frequently Asked Questions

What is the IUPAC name of 6-phenyl-4-(2-phenylphenyl)-2-[3-(3-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)phenyl]-1,6-dihydropyrimidine?
The IUPAC name of 6-phenyl-4-(2-phenylphenyl)-2-[3-(3-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)phenyl]-1,6-dihydropyrimidine (CID 155443258) is 6-phenyl-4-(2-phenylphenyl)-2-[3-(3-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)phenyl]-1,6-dihydropyrimidine.
What is the SMILES notation for 6-phenyl-4-(2-phenylphenyl)-2-[3-(3-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)phenyl]-1,6-dihydropyrimidine?
The canonical SMILES for 6-phenyl-4-(2-phenylphenyl)-2-[3-(3-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)phenyl]-1,6-dihydropyrimidine is C1=C(c2ccccc2-c2ccccc2)N=C(c2cccc(-c3cccc(-c4cccc5c4Oc4ccccc4C54c5ccccc5-c5ccccc54)c3)c2)NC1c1ccccc1.
What is the InChIKey of 6-phenyl-4-(2-phenylphenyl)-2-[3-(3-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)phenyl]-1,6-dihydropyrimidine?
The InChIKey is ISYJREKARCRLHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H40N2O/c1-3-18-39(19-4-1)45-26-7-8-29-49(45)55-38-54(40-20-5-2-6-21-40)60-58(61-55)44-25-16-23-42(37-44)41-22-15-24-43(36-41)46-30-17-34-53-57(46)62-56-35-14-13-33-52(56)59(53)50-31-11-9-27-47(50)48-28-10-12-32-51(48)59/h1-38,54H,(H,60,61).
What are the key properties of 6-phenyl-4-(2-phenylphenyl)-2-[3-(3-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)phenyl]-1,6-dihydropyrimidine?
6-phenyl-4-(2-phenylphenyl)-2-[3-(3-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)phenyl]-1,6-dihydropyrimidine has a molecular weight of 792.98 g/mol, XLogP of 14.29, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenyl-4-(2-phenylphenyl)-2-[3-(3-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)phenyl]-1,6-dihydropyrimidine is sourced from PubChem (CID 155443258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).