5-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)-4-phenyl-2-(4-phenylphenyl)pyrimidine

C50H36N2 — CID 167177003

IUPAC5-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)-4-phenyl-2-(4-phenylphenyl)pyrimidine
SMILESCC1(C)c2ccccc2C2(c3ccccc3-c3cc(-c4cnc(-c5ccc(-c6ccccc6)cc5)nc4-c4ccccc4)ccc32)c2ccccc21
InChIInChI=1S/C50H36N2/c1-49(2)43-21-11-13-23-45(43)50(46-24-14-12-22-44(46)49)41-20-10-9-19-38(41)39-31-37(29-30-42(39)50)40-32-51-48(52-47(40)35-17-7-4-8-18-35)36-27-25-34(26-28-36)33-15-5-3-6-16-33/h3-32H,1-2H3
InChIKeyUPXFUCXHSOSCMG-UHFFFAOYSA-N
MW664.85 g/mol
LogP12.15
Rot. Bonds4

About 5-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)-4-phenyl-2-(4-phenylphenyl)pyrimidine

5-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)-4-phenyl-2-(4-phenylphenyl)pyrimidine (PubChem CID 167177003) has the molecular formula C50H36N2 and a molecular weight of 664.85 g/mol. Its IUPAC name is 5-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)-4-phenyl-2-(4-phenylphenyl)pyrimidine.

Molecular Properties

Compound Name5-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)-4-phenyl-2-(4-phenylphenyl)pyrimidine
PubChem CID167177003
Molecular FormulaC50H36N2
Molecular Weight664.85 g/mol
Exact Mass664.29
IUPAC Name5-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)-4-phenyl-2-(4-phenylphenyl)pyrimidine
SMILESCC1(C)c2ccccc2C2(c3ccccc3-c3cc(-c4cnc(-c5ccc(-c6ccccc6)cc5)nc4-c4ccccc4)ccc32)c2ccccc21
InChIInChI=1S/C50H36N2/c1-49(2)43-21-11-13-23-45(43)50(46-24-14-12-22-44(46)49)41-20-10-9-19-38(41)39-31-37(29-30-42(39)50)40-32-51-48(52-47(40)35-17-7-4-8-18-35)36-27-25-34(26-28-36)33-15-5-3-6-16-33/h3-32H,1-2H3
InChIKeyUPXFUCXHSOSCMG-UHFFFAOYSA-N
XLogP12.15
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.85
LogP ≤ 512.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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
2-[3-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 166995942
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-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 146495829
2-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2-yl)phenyl]quinazoline
CID 167176941
2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 153302504
2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)-4-phenyl-6-(4-pyridin-2-ylphenyl)-1,3,5-triazine
CID 142504737
4-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)phenyl]-2-phenyl-6-pyridin-2-ylpyrimidine
CID 166995778
2-[3-(9,9-dimethylfluoren-2-yl)-5-phenylphenyl]-4-phenyl-5-pyridin-3-ylpyrimidine
CID 155089035
2-[2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)phenyl]-4-phenyl-6-(2-phenylphenyl)pyrimidine
CID 146495558
2,4-diphenyl-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'-yl-1,3,5-triazine
CID 130261102

Frequently Asked Questions

What is the IUPAC name of 5-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)-4-phenyl-2-(4-phenylphenyl)pyrimidine?
The IUPAC name of 5-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)-4-phenyl-2-(4-phenylphenyl)pyrimidine (CID 167177003) is 5-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)-4-phenyl-2-(4-phenylphenyl)pyrimidine.
What is the SMILES notation for 5-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)-4-phenyl-2-(4-phenylphenyl)pyrimidine?
The canonical SMILES for 5-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)-4-phenyl-2-(4-phenylphenyl)pyrimidine is CC1(C)c2ccccc2C2(c3ccccc3-c3cc(-c4cnc(-c5ccc(-c6ccccc6)cc5)nc4-c4ccccc4)ccc32)c2ccccc21.
What is the InChIKey of 5-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)-4-phenyl-2-(4-phenylphenyl)pyrimidine?
The InChIKey is UPXFUCXHSOSCMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H36N2/c1-49(2)43-21-11-13-23-45(43)50(46-24-14-12-22-44(46)49)41-20-10-9-19-38(41)39-31-37(29-30-42(39)50)40-32-51-48(52-47(40)35-17-7-4-8-18-35)36-27-25-34(26-28-36)33-15-5-3-6-16-33/h3-32H,1-2H3.
What are the key properties of 5-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)-4-phenyl-2-(4-phenylphenyl)pyrimidine?
5-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)-4-phenyl-2-(4-phenylphenyl)pyrimidine has a molecular weight of 664.85 g/mol, XLogP of 12.15, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)-4-phenyl-2-(4-phenylphenyl)pyrimidine is sourced from PubChem (CID 167177003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).