4-[3-(5,6-dimethyl-3-pyridinyl)-9,9'-spirobi[fluorene]-4'-yl]-2-methyl-6-(4-phenylphenyl)pyrimidine

C49H35N3 — CID 167364651

IUPAC4-[3-(5,6-dimethyl-3-pyridinyl)-9,9'-spirobi[fluorene]-4'-yl]-2-methyl-6-(4-phenylphenyl)pyrimidine
SMILESCc1nc(-c2ccc(-c3ccccc3)cc2)cc(-c2cccc3c2-c2ccccc2C32c3ccccc3-c3cc(-c4cnc(C)c(C)c4)ccc32)n1
InChIInChI=1S/C49H35N3/c1-30-26-37(29-50-31(30)2)36-24-25-44-41(27-36)38-14-7-9-17-42(38)49(44)43-18-10-8-15-39(43)48-40(16-11-19-45(48)49)47-28-46(51-32(3)52-47)35-22-20-34(21-23-35)33-12-5-4-6-13-33/h4-29H,1-3H3
InChIKeyNKAHGRPWIXSFNL-UHFFFAOYSA-N
MW665.84 g/mol
LogP11.81
Rot. Bonds4

About 4-[3-(5,6-dimethyl-3-pyridinyl)-9,9'-spirobi[fluorene]-4'-yl]-2-methyl-6-(4-phenylphenyl)pyrimidine

4-[3-(5,6-dimethyl-3-pyridinyl)-9,9'-spirobi[fluorene]-4'-yl]-2-methyl-6-(4-phenylphenyl)pyrimidine (PubChem CID 167364651) has the molecular formula C49H35N3 and a molecular weight of 665.84 g/mol. Its IUPAC name is 4-[3-(5,6-dimethyl-3-pyridinyl)-9,9'-spirobi[fluorene]-4'-yl]-2-methyl-6-(4-phenylphenyl)pyrimidine.

Molecular Properties

Compound Name4-[3-(5,6-dimethyl-3-pyridinyl)-9,9'-spirobi[fluorene]-4'-yl]-2-methyl-6-(4-phenylphenyl)pyrimidine
PubChem CID167364651
Molecular FormulaC49H35N3
Molecular Weight665.84 g/mol
Exact Mass665.28
IUPAC Name4-[3-(5,6-dimethyl-3-pyridinyl)-9,9'-spirobi[fluorene]-4'-yl]-2-methyl-6-(4-phenylphenyl)pyrimidine
SMILESCc1nc(-c2ccc(-c3ccccc3)cc2)cc(-c2cccc3c2-c2ccccc2C32c3ccccc3-c3cc(-c4cnc(C)c(C)c4)ccc32)n1
InChIInChI=1S/C49H35N3/c1-30-26-37(29-50-31(30)2)36-24-25-44-41(27-36)38-14-7-9-17-42(38)49(44)43-18-10-8-15-39(43)48-40(16-11-19-45(48)49)47-28-46(51-32(3)52-47)35-22-20-34(21-23-35)33-12-5-4-6-13-33/h4-29H,1-3H3
InChIKeyNKAHGRPWIXSFNL-UHFFFAOYSA-N
XLogP11.81
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.84
LogP ≤ 511.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-4-[4'-(4-methyl-2-pyridinyl)-9,9'-spirobi[fluorene]-3-yl]-6-phenylpyrimidine
CID 163516508
4-[2'-[4-(4,6-dimethyl-3-pyridinyl)phenyl]-9,9'-spirobi[fluorene]-3-yl]-2-methyl-6-(2-phenylphenyl)pyrimidine
CID 167364713
2-[9,9-dimethyl-6'-(4-phenylphenyl)spiro[anthracene-10,9'-fluorene]-4'-yl]-4,6-diphenylpyridine
CID 153293196
4-phenyl-6-(4-phenylphenyl)-2-[4-[3-(9,9'-spirobi[fluorene]-3-yl)phenyl]phenyl]pyrimidine
CID 167344509
2-(3,5-diphenylphenyl)-4-phenyl-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]-4-ylpyrimidine
CID 153287651
2-[6'-[4-(3,5-diphenylphenyl)phenyl]-9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl]-4,6-diphenylpyridine
CID 142480512
2-phenyl-4-(4-phenylphenyl)-6-[4-[4-(9,9'-spirobi[fluorene]-4'-yl)phenyl]phenyl]pyrimidine
CID 134272112
4-phenyl-2-(3-phenylphenyl)-6-(9,9'-spirobi[fluorene]-4'-yl)pyridine
CID 142356492
2,6-diphenyl-4-[3-[4-(9,9'-spirobi[fluorene]-3-yl)phenyl]phenyl]pyridine
CID 134272055
2-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-4,6-diphenylpyrimidine;2-[4-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)phenyl]phenyl]-4,6-diphenylpyrimidine;4-[3-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)phenyl]phenyl]-2,6-diphenylpyrimidine
CID 158046858
2-phenyl-4-(4-phenylphenyl)-6-[3-[4-(9,9'-spirobi[fluorene]-4'-yl)phenyl]phenyl]pyrimidine
CID 134272127
4-(3-phenylphenyl)-6-(4-phenylphenyl)-2-[3-(9,9'-spirobi[fluorene]-4'-yl)phenyl]pyrimidine
CID 90059569

Frequently Asked Questions

What is the IUPAC name of 4-[3-(5,6-dimethyl-3-pyridinyl)-9,9'-spirobi[fluorene]-4'-yl]-2-methyl-6-(4-phenylphenyl)pyrimidine?
The IUPAC name of 4-[3-(5,6-dimethyl-3-pyridinyl)-9,9'-spirobi[fluorene]-4'-yl]-2-methyl-6-(4-phenylphenyl)pyrimidine (CID 167364651) is 4-[3-(5,6-dimethyl-3-pyridinyl)-9,9'-spirobi[fluorene]-4'-yl]-2-methyl-6-(4-phenylphenyl)pyrimidine.
What is the SMILES notation for 4-[3-(5,6-dimethyl-3-pyridinyl)-9,9'-spirobi[fluorene]-4'-yl]-2-methyl-6-(4-phenylphenyl)pyrimidine?
The canonical SMILES for 4-[3-(5,6-dimethyl-3-pyridinyl)-9,9'-spirobi[fluorene]-4'-yl]-2-methyl-6-(4-phenylphenyl)pyrimidine is Cc1nc(-c2ccc(-c3ccccc3)cc2)cc(-c2cccc3c2-c2ccccc2C32c3ccccc3-c3cc(-c4cnc(C)c(C)c4)ccc32)n1.
What is the InChIKey of 4-[3-(5,6-dimethyl-3-pyridinyl)-9,9'-spirobi[fluorene]-4'-yl]-2-methyl-6-(4-phenylphenyl)pyrimidine?
The InChIKey is NKAHGRPWIXSFNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H35N3/c1-30-26-37(29-50-31(30)2)36-24-25-44-41(27-36)38-14-7-9-17-42(38)49(44)43-18-10-8-15-39(43)48-40(16-11-19-45(48)49)47-28-46(51-32(3)52-47)35-22-20-34(21-23-35)33-12-5-4-6-13-33/h4-29H,1-3H3.
What are the key properties of 4-[3-(5,6-dimethyl-3-pyridinyl)-9,9'-spirobi[fluorene]-4'-yl]-2-methyl-6-(4-phenylphenyl)pyrimidine?
4-[3-(5,6-dimethyl-3-pyridinyl)-9,9'-spirobi[fluorene]-4'-yl]-2-methyl-6-(4-phenylphenyl)pyrimidine has a molecular weight of 665.84 g/mol, XLogP of 11.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(5,6-dimethyl-3-pyridinyl)-9,9'-spirobi[fluorene]-4'-yl]-2-methyl-6-(4-phenylphenyl)pyrimidine is sourced from PubChem (CID 167364651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).