2-methyl-4-[4'-(4-methyl-2-pyridinyl)-9,9'-spirobi[fluorene]-3-yl]-6-phenylpyrimidine

C42H29N3 — CID 163516508

IUPAC2-methyl-4-[4'-(4-methyl-2-pyridinyl)-9,9'-spirobi[fluorene]-3-yl]-6-phenylpyrimidine
SMILESCc1ccnc(-c2cccc3c2-c2ccccc2C32c3ccccc3-c3cc(-c4cc(-c5ccccc5)nc(C)n4)ccc32)c1
InChIInChI=1S/C42H29N3/c1-26-21-22-43-40(23-26)32-15-10-18-37-41(32)31-14-7-9-17-35(31)42(37)34-16-8-6-13-30(34)33-24-29(19-20-36(33)42)39-25-38(44-27(2)45-39)28-11-4-3-5-12-28/h3-25H,1-2H3
InChIKeyDHFGHDYPWPQRHW-UHFFFAOYSA-N
MW575.72 g/mol
LogP9.83
Rot. Bonds3

About 2-methyl-4-[4'-(4-methyl-2-pyridinyl)-9,9'-spirobi[fluorene]-3-yl]-6-phenylpyrimidine

2-methyl-4-[4'-(4-methyl-2-pyridinyl)-9,9'-spirobi[fluorene]-3-yl]-6-phenylpyrimidine (PubChem CID 163516508) has the molecular formula C42H29N3 and a molecular weight of 575.72 g/mol. Its IUPAC name is 2-methyl-4-[4'-(4-methyl-2-pyridinyl)-9,9'-spirobi[fluorene]-3-yl]-6-phenylpyrimidine.

Molecular Properties

Compound Name2-methyl-4-[4'-(4-methyl-2-pyridinyl)-9,9'-spirobi[fluorene]-3-yl]-6-phenylpyrimidine
PubChem CID163516508
Molecular FormulaC42H29N3
Molecular Weight575.72 g/mol
Exact Mass575.24
IUPAC Name2-methyl-4-[4'-(4-methyl-2-pyridinyl)-9,9'-spirobi[fluorene]-3-yl]-6-phenylpyrimidine
SMILESCc1ccnc(-c2cccc3c2-c2ccccc2C32c3ccccc3-c3cc(-c4cc(-c5ccccc5)nc(C)n4)ccc32)c1
InChIInChI=1S/C42H29N3/c1-26-21-22-43-40(23-26)32-15-10-18-37-41(32)31-14-7-9-17-35(31)42(37)34-16-8-6-13-30(34)33-24-29(19-20-36(33)42)39-25-38(44-27(2)45-39)28-11-4-3-5-12-28/h3-25H,1-2H3
InChIKeyDHFGHDYPWPQRHW-UHFFFAOYSA-N
XLogP9.83
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.72
LogP ≤ 59.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-(5,6-dimethyl-3-pyridinyl)-9,9'-spirobi[fluorene]-4'-yl]-2-methyl-6-(4-phenylphenyl)pyrimidine
CID 167364651
2-methyl-4-[2'-[2-[3-(4-methyl-2-pyridinyl)phenyl]phenyl]spiro[fluorene-9,9'-xanthene]-4-yl]-6-(2-phenylphenyl)pyrimidine
CID 167364738
4-phenyl-2-(3-pyridin-2-ylphenyl)-6-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine
CID 167177836
4-[4-[3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-6-phenylpyrimidin-2-yl]benzonitrile;4-[6-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)-2-phenylpyrimidin-4-yl]benzonitrile;4-[6-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)-2-phenylpyrimidin-4-yl]benzonitrile
CID 158050796
4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)-6-phenyl-2-(3-pyridin-2-ylphenyl)pyrimidine
CID 166995628
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-[4-[4-(9,9'-spirobi[fluorene]-4'-yl)phenyl]phenyl]pyrimidine
CID 134272112
4-(3-phenylphenyl)-6-(4-phenylphenyl)-2-[3-(9,9'-spirobi[fluorene]-4'-yl)phenyl]pyrimidine
CID 90059569
2-phenyl-4-(4-phenylphenyl)-6-[3-[4-(9,9'-spirobi[fluorene]-4'-yl)phenyl]phenyl]pyrimidine
CID 134272127
4-phenyl-2-(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]-4-ylpyrimidine
CID 153287780
4-phenyl-6-(4-phenylphenyl)-2-[4-[3-(9,9'-spirobi[fluorene]-3-yl)phenyl]phenyl]pyrimidine
CID 167344509
2-phenyl-4-(4-pyridin-2-ylphenyl)-6-[4-(9,9'-spirobi[fluorene]-4'-yl)phenyl]-1,3,5-triazine
CID 146632572

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[4'-(4-methyl-2-pyridinyl)-9,9'-spirobi[fluorene]-3-yl]-6-phenylpyrimidine?
The IUPAC name of 2-methyl-4-[4'-(4-methyl-2-pyridinyl)-9,9'-spirobi[fluorene]-3-yl]-6-phenylpyrimidine (CID 163516508) is 2-methyl-4-[4'-(4-methyl-2-pyridinyl)-9,9'-spirobi[fluorene]-3-yl]-6-phenylpyrimidine.
What is the SMILES notation for 2-methyl-4-[4'-(4-methyl-2-pyridinyl)-9,9'-spirobi[fluorene]-3-yl]-6-phenylpyrimidine?
The canonical SMILES for 2-methyl-4-[4'-(4-methyl-2-pyridinyl)-9,9'-spirobi[fluorene]-3-yl]-6-phenylpyrimidine is Cc1ccnc(-c2cccc3c2-c2ccccc2C32c3ccccc3-c3cc(-c4cc(-c5ccccc5)nc(C)n4)ccc32)c1.
What is the InChIKey of 2-methyl-4-[4'-(4-methyl-2-pyridinyl)-9,9'-spirobi[fluorene]-3-yl]-6-phenylpyrimidine?
The InChIKey is DHFGHDYPWPQRHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H29N3/c1-26-21-22-43-40(23-26)32-15-10-18-37-41(32)31-14-7-9-17-35(31)42(37)34-16-8-6-13-30(34)33-24-29(19-20-36(33)42)39-25-38(44-27(2)45-39)28-11-4-3-5-12-28/h3-25H,1-2H3.
What are the key properties of 2-methyl-4-[4'-(4-methyl-2-pyridinyl)-9,9'-spirobi[fluorene]-3-yl]-6-phenylpyrimidine?
2-methyl-4-[4'-(4-methyl-2-pyridinyl)-9,9'-spirobi[fluorene]-3-yl]-6-phenylpyrimidine has a molecular weight of 575.72 g/mol, XLogP of 9.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[4'-(4-methyl-2-pyridinyl)-9,9'-spirobi[fluorene]-3-yl]-6-phenylpyrimidine is sourced from PubChem (CID 163516508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).