4-[4-(2,6-dimethyl-3-pyridinyl)phenyl]-2-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)pyrimidine

C48H33N3 — CID 156513034

IUPAC4-[4-(2,6-dimethyl-3-pyridinyl)phenyl]-2-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)pyrimidine
SMILESCc1ccc(-c2ccc(-c3cc(-c4ccc5c(c4)-c4ccccc4C54c5ccccc5-c5ccccc54)nc(-c4ccccc4)n3)cc2)c(C)n1
InChIInChI=1S/C48H33N3/c1-30-20-26-36(31(2)49-30)32-21-23-33(24-22-32)45-29-46(51-47(50-45)34-12-4-3-5-13-34)35-25-27-44-40(28-35)39-16-8-11-19-43(39)48(44)41-17-9-6-14-37(41)38-15-7-10-18-42(38)48/h3-29H,1-2H3
InChIKeyVTZUFASBYRKUJV-UHFFFAOYSA-N
MW651.81 g/mol
LogP11.50
Rot. Bonds4

About 4-[4-(2,6-dimethyl-3-pyridinyl)phenyl]-2-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)pyrimidine

4-[4-(2,6-dimethyl-3-pyridinyl)phenyl]-2-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)pyrimidine (PubChem CID 156513034) has the molecular formula C48H33N3 and a molecular weight of 651.81 g/mol. Its IUPAC name is 4-[4-(2,6-dimethyl-3-pyridinyl)phenyl]-2-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)pyrimidine.

Molecular Properties

Compound Name4-[4-(2,6-dimethyl-3-pyridinyl)phenyl]-2-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)pyrimidine
PubChem CID156513034
Molecular FormulaC48H33N3
Molecular Weight651.81 g/mol
Exact Mass651.27
IUPAC Name4-[4-(2,6-dimethyl-3-pyridinyl)phenyl]-2-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)pyrimidine
SMILESCc1ccc(-c2ccc(-c3cc(-c4ccc5c(c4)-c4ccccc4C54c5ccccc5-c5ccccc54)nc(-c4ccccc4)n3)cc2)c(C)n1
InChIInChI=1S/C48H33N3/c1-30-20-26-36(31(2)49-30)32-21-23-33(24-22-32)45-29-46(51-47(50-45)34-12-4-3-5-13-34)35-25-27-44-40(28-35)39-16-8-11-19-43(39)48(44)41-17-9-6-14-37(41)38-15-7-10-18-42(38)48/h3-29H,1-2H3
InChIKeyVTZUFASBYRKUJV-UHFFFAOYSA-N
XLogP11.50
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.81
LogP ≤ 511.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(2,6-dimethyl-3-pyridinyl)phenyl]-4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine
CID 156513124
2-[3-[2-(2,6-dimethyl-3-pyridinyl)phenyl]phenyl]-4-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)-1,3,5-triazine
CID 156513018
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-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-phenyl-6-(4-phenylphenyl)-2-[4-[3-(9,9'-spirobi[fluorene]-3-yl)phenyl]phenyl]pyrimidine
CID 167344509
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-diphenyl-6-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]pyrimidine
CID 121450582
4-(4-phenylphenyl)-2-pyridin-4-yl-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 130260860
2,4-diphenyl-6-(3-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene]-2-ylphenyl)pyrimidine
CID 155123113
2-(4-methylphenyl)-4-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)-1,3,5-triazine
CID 171844757
2-[6'-[4-[4-(2,6-dimethyl-3-pyridinyl)phenyl]phenyl]spiro[fluorene-9,9'-xanthene]-2'-yl]-4-methyl-6-phenyl-1,3,5-triazine
CID 167364335
4-(3,5-diphenylphenyl)-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]-10'-ylpyrimidine
CID 153288092

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,6-dimethyl-3-pyridinyl)phenyl]-2-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)pyrimidine?
The IUPAC name of 4-[4-(2,6-dimethyl-3-pyridinyl)phenyl]-2-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)pyrimidine (CID 156513034) is 4-[4-(2,6-dimethyl-3-pyridinyl)phenyl]-2-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)pyrimidine.
What is the SMILES notation for 4-[4-(2,6-dimethyl-3-pyridinyl)phenyl]-2-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)pyrimidine?
The canonical SMILES for 4-[4-(2,6-dimethyl-3-pyridinyl)phenyl]-2-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)pyrimidine is Cc1ccc(-c2ccc(-c3cc(-c4ccc5c(c4)-c4ccccc4C54c5ccccc5-c5ccccc54)nc(-c4ccccc4)n3)cc2)c(C)n1.
What is the InChIKey of 4-[4-(2,6-dimethyl-3-pyridinyl)phenyl]-2-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)pyrimidine?
The InChIKey is VTZUFASBYRKUJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H33N3/c1-30-20-26-36(31(2)49-30)32-21-23-33(24-22-32)45-29-46(51-47(50-45)34-12-4-3-5-13-34)35-25-27-44-40(28-35)39-16-8-11-19-43(39)48(44)41-17-9-6-14-37(41)38-15-7-10-18-42(38)48/h3-29H,1-2H3.
What are the key properties of 4-[4-(2,6-dimethyl-3-pyridinyl)phenyl]-2-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)pyrimidine?
4-[4-(2,6-dimethyl-3-pyridinyl)phenyl]-2-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)pyrimidine has a molecular weight of 651.81 g/mol, XLogP of 11.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,6-dimethyl-3-pyridinyl)phenyl]-2-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)pyrimidine is sourced from PubChem (CID 156513034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).