2-[2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)phenyl]-4-phenyl-6-(2-phenylphenyl)pyrimidine

C56H40N2 — CID 146495558

IUPAC2-[2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)phenyl]-4-phenyl-6-(2-phenylphenyl)pyrimidine
SMILESCC1(C)c2ccccc2C2(c3ccccc3-c3cc(-c4ccccc4-c4nc(-c5ccccc5)cc(-c5ccccc5-c5ccccc5)n4)ccc32)c2ccccc21
InChIInChI=1S/C56H40N2/c1-55(2)48-29-15-17-31-50(48)56(51-32-18-16-30-49(51)55)46-28-14-13-25-42(46)45-35-39(33-34-47(45)56)41-24-10-12-27-44(41)54-57-52(38-21-7-4-8-22-38)36-53(58-54)43-26-11-9-23-40(43)37-19-5-3-6-20-37/h3-36H,1-2H3
InChIKeyXUCNXJFYSYBKSK-UHFFFAOYSA-N
MW740.95 g/mol
LogP13.81
Rot. Bonds5

About 2-[2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)phenyl]-4-phenyl-6-(2-phenylphenyl)pyrimidine

2-[2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)phenyl]-4-phenyl-6-(2-phenylphenyl)pyrimidine (PubChem CID 146495558) has the molecular formula C56H40N2 and a molecular weight of 740.95 g/mol. Its IUPAC name is 2-[2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)phenyl]-4-phenyl-6-(2-phenylphenyl)pyrimidine.

Molecular Properties

Compound Name2-[2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)phenyl]-4-phenyl-6-(2-phenylphenyl)pyrimidine
PubChem CID146495558
Molecular FormulaC56H40N2
Molecular Weight740.95 g/mol
Exact Mass740.32
IUPAC Name2-[2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)phenyl]-4-phenyl-6-(2-phenylphenyl)pyrimidine
SMILESCC1(C)c2ccccc2C2(c3ccccc3-c3cc(-c4ccccc4-c4nc(-c5ccccc5)cc(-c5ccccc5-c5ccccc5)n4)ccc32)c2ccccc21
InChIInChI=1S/C56H40N2/c1-55(2)48-29-15-17-31-50(48)56(51-32-18-16-30-49(51)55)46-28-14-13-25-42(46)45-35-39(33-34-47(45)56)41-24-10-12-27-44(41)54-57-52(38-21-7-4-8-22-38)36-53(58-54)43-26-11-9-23-40(43)37-19-5-3-6-20-37/h3-36H,1-2H3
InChIKeyXUCNXJFYSYBKSK-UHFFFAOYSA-N
XLogP13.81
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.95
LogP ≤ 513.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)-4-phenyl-6-(2-phenylphenyl)pyrimidine
CID 146495529
4-[2-(10,10-dimethylspiro[anthracene-9,9'-fluorene]-2-yl)phenyl]-6-phenyl-2-(3-phenylphenyl)pyrimidine
CID 166995660
2-phenyl-4-(2-phenylphenyl)-6-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene]-3-ylpyrimidine
CID 153287659
4,6-bis(2-phenylphenyl)-2-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene]-3-ylpyrimidine
CID 153288133
2-(2-phenylphenyl)-4-(3-phenylphenyl)-6-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]-10'-ylpyrimidine
CID 153288085
2-[2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2-yl)phenyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine
CID 166996046
2,4-bis(4-phenylphenyl)-6-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene]-3-ylpyrimidine;4-(2-phenylphenyl)-2-(4-phenylphenyl)-6-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene]-3-ylpyrimidine;4-(3-phenylphenyl)-2-(4-phenylphenyl)-6-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene]-3-ylpyrimidine
CID 159340266
2-[4-[3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)naphthalen-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 153302542
2-[9,9-dimethyl-6'-[3-(4-phenylphenyl)phenyl]spiro[anthracene-10,9'-fluorene]-4'-yl]-4,6-diphenylpyrimidine
CID 142480360
3-[3-[4-[2-(10,10-dimethylspiro[anthracene-9,9'-fluorene]-2-yl)phenyl]-6-phenylpyrimidin-2-yl]phenyl]benzonitrile
CID 166995533
2-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 146494836
2-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 142504402

Frequently Asked Questions

What is the IUPAC name of 2-[2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)phenyl]-4-phenyl-6-(2-phenylphenyl)pyrimidine?
The IUPAC name of 2-[2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)phenyl]-4-phenyl-6-(2-phenylphenyl)pyrimidine (CID 146495558) is 2-[2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)phenyl]-4-phenyl-6-(2-phenylphenyl)pyrimidine.
What is the SMILES notation for 2-[2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)phenyl]-4-phenyl-6-(2-phenylphenyl)pyrimidine?
The canonical SMILES for 2-[2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)phenyl]-4-phenyl-6-(2-phenylphenyl)pyrimidine is CC1(C)c2ccccc2C2(c3ccccc3-c3cc(-c4ccccc4-c4nc(-c5ccccc5)cc(-c5ccccc5-c5ccccc5)n4)ccc32)c2ccccc21.
What is the InChIKey of 2-[2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)phenyl]-4-phenyl-6-(2-phenylphenyl)pyrimidine?
The InChIKey is XUCNXJFYSYBKSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H40N2/c1-55(2)48-29-15-17-31-50(48)56(51-32-18-16-30-49(51)55)46-28-14-13-25-42(46)45-35-39(33-34-47(45)56)41-24-10-12-27-44(41)54-57-52(38-21-7-4-8-22-38)36-53(58-54)43-26-11-9-23-40(43)37-19-5-3-6-20-37/h3-36H,1-2H3.
What are the key properties of 2-[2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)phenyl]-4-phenyl-6-(2-phenylphenyl)pyrimidine?
2-[2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)phenyl]-4-phenyl-6-(2-phenylphenyl)pyrimidine has a molecular weight of 740.95 g/mol, XLogP of 13.81, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)phenyl]-4-phenyl-6-(2-phenylphenyl)pyrimidine is sourced from PubChem (CID 146495558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).