7-(5-methyl-2,6-diphenylpyrimidin-4-yl)spiro[1,2-dihydrofluorene-9,9'-4a,9a-dihydroxanthene]-2-carbonitrile

C43H31N3O — CID 146723719

IUPAC7-(5-methyl-2,6-diphenylpyrimidin-4-yl)spiro[1,2-dihydrofluorene-9,9'-4a,9a-dihydroxanthene]-2-carbonitrile
SMILESCc1c(-c2ccccc2)nc(-c2ccccc2)nc1-c1ccc2c(c1)C1(C3=C2C=CC(C#N)C3)c2ccccc2OC2C=CC=CC21
InChIInChI=1S/C43H31N3O/c1-27-40(29-12-4-2-5-13-29)45-42(30-14-6-3-7-15-30)46-41(27)31-21-23-33-32-22-20-28(26-44)24-36(32)43(37(33)25-31)34-16-8-10-18-38(34)47-39-19-11-9-17-35(39)43/h2-23,25,28,34,38H,24H2,1H3
InChIKeyRFMFGVDZDCSYOT-UHFFFAOYSA-N
MW605.74 g/mol
LogP9.44
Rot. Bonds3

About 7-(5-methyl-2,6-diphenylpyrimidin-4-yl)spiro[1,2-dihydrofluorene-9,9'-4a,9a-dihydroxanthene]-2-carbonitrile

7-(5-methyl-2,6-diphenylpyrimidin-4-yl)spiro[1,2-dihydrofluorene-9,9'-4a,9a-dihydroxanthene]-2-carbonitrile (PubChem CID 146723719) has the molecular formula C43H31N3O and a molecular weight of 605.74 g/mol. Its IUPAC name is 7-(5-methyl-2,6-diphenylpyrimidin-4-yl)spiro[1,2-dihydrofluorene-9,9'-4a,9a-dihydroxanthene]-2-carbonitrile.

Molecular Properties

Compound Name7-(5-methyl-2,6-diphenylpyrimidin-4-yl)spiro[1,2-dihydrofluorene-9,9'-4a,9a-dihydroxanthene]-2-carbonitrile
PubChem CID146723719
Molecular FormulaC43H31N3O
Molecular Weight605.74 g/mol
Exact Mass605.25
IUPAC Name7-(5-methyl-2,6-diphenylpyrimidin-4-yl)spiro[1,2-dihydrofluorene-9,9'-4a,9a-dihydroxanthene]-2-carbonitrile
SMILESCc1c(-c2ccccc2)nc(-c2ccccc2)nc1-c1ccc2c(c1)C1(C3=C2C=CC(C#N)C3)c2ccccc2OC2C=CC=CC21
InChIInChI=1S/C43H31N3O/c1-27-40(29-12-4-2-5-13-29)45-42(30-14-6-3-7-15-30)46-41(27)31-21-23-33-32-22-20-28(26-44)24-36(32)43(37(33)25-31)34-16-8-10-18-38(34)47-39-19-11-9-17-35(39)43/h2-23,25,28,34,38H,24H2,1H3
InChIKeyRFMFGVDZDCSYOT-UHFFFAOYSA-N
XLogP9.44
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.74
LogP ≤ 59.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-[4-[(9R)-7'-(2,6-diphenylpyrimidin-4-yl)spiro[4a,9a-dihydroxanthene-9,9'-fluorene]-2'-yl]phenyl]quinoline
CID 146547855
7-[4-(5-methyl-2,6-diphenylpyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-xanthene]-2-carbonitrile
CID 147845671
2,4-diphenyl-6-(3-spiro[4b,8a-dihydrofluorene-9,9'-xanthene]-4-ylphenyl)-1,3,5-triazine
CID 174292900
3-[4-[4-[4-(5-methyl-2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile
CID 147225873
3-[4-[4-[4-(5-methyl-2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile;4-[4-[4-[4-(5-methyl-2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]naphthalen-1-yl]benzonitrile;5-methyl-2,4-diphenyl-6-(4-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)pyrimidine;5-methyl-2,4-diphenyl-6-(4-spiro[fluorene-9,9'-xanthene]-4-ylphenyl)pyrimidine
CID 159092205
2-cyclohexa-1,3-dien-1-yl-4-phenyl-6-[2-(4-spiro[4a,9a-dihydroxanthene-9,9'-fluorene]-3-ylphenyl)phenyl]-1,3,5-triazine
CID 163821376
5'-[3-(3-phenylquinoxalin-2-yl)phenyl]spiro[4a,9a-dihydroxanthene-9,7'-indeno[2,1-b]carbazole];5-[4-(3-phenylquinoxalin-2-yl)phenyl]spiro[indeno[2,1-b]carbazole-7,9'-xanthene];5-(3-phenylquinoxalin-2-yl)spiro[indeno[2,1-b]carbazole-7,9'-xanthene]
CID 159776298
2,4-diphenyl-6-[4-(9-triphenylen-2-yl-4a,9b-dihydrodibenzofuran-2-yl)phenyl]-1,3,5-triazine
CID 135233593
4,6-diphenyl-2-[4-(2-spiro[4a,9a-dihydrofluorene-9,9'-xanthene]-4'-ylphenyl)phenyl]pyrimidine
CID 155442583
4-[6'-(4,6-diphenylpyrimidin-2-yl)spiro[4a,9a-dihydrofluorene-9,9'-xanthene]-3'-yl]naphthalene-1-carbonitrile
CID 163748208
8-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-2-yl]quinoline;8-[7-(2,6-diphenylpyrimidin-4-yl)spiro[fluorene-9,9'-xanthene]-2-yl]-5-phenylquinoline;8-[7-(2,6-diphenylpyrimidin-4-yl)spiro[fluorene-9,9'-xanthene]-2-yl]quinoline;8-[7'-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]spiro[4a,9a-dihydroxanthene-9,9'-fluorene]-2'-yl]quinoline;7-[(2E,4Z,6E)-7'-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]spiro[1-benzoxecine-8,9'-fluorene]-2'-yl]quinoline
CID 158610385
2-[2-(4b-methylspiro[8a,9a-dihydro-4aH-fluorene-9,9'-xanthene]-2'-yl)phenyl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine
CID 163960164

Frequently Asked Questions

What is the IUPAC name of 7-(5-methyl-2,6-diphenylpyrimidin-4-yl)spiro[1,2-dihydrofluorene-9,9'-4a,9a-dihydroxanthene]-2-carbonitrile?
The IUPAC name of 7-(5-methyl-2,6-diphenylpyrimidin-4-yl)spiro[1,2-dihydrofluorene-9,9'-4a,9a-dihydroxanthene]-2-carbonitrile (CID 146723719) is 7-(5-methyl-2,6-diphenylpyrimidin-4-yl)spiro[1,2-dihydrofluorene-9,9'-4a,9a-dihydroxanthene]-2-carbonitrile.
What is the SMILES notation for 7-(5-methyl-2,6-diphenylpyrimidin-4-yl)spiro[1,2-dihydrofluorene-9,9'-4a,9a-dihydroxanthene]-2-carbonitrile?
The canonical SMILES for 7-(5-methyl-2,6-diphenylpyrimidin-4-yl)spiro[1,2-dihydrofluorene-9,9'-4a,9a-dihydroxanthene]-2-carbonitrile is Cc1c(-c2ccccc2)nc(-c2ccccc2)nc1-c1ccc2c(c1)C1(C3=C2C=CC(C#N)C3)c2ccccc2OC2C=CC=CC21.
What is the InChIKey of 7-(5-methyl-2,6-diphenylpyrimidin-4-yl)spiro[1,2-dihydrofluorene-9,9'-4a,9a-dihydroxanthene]-2-carbonitrile?
The InChIKey is RFMFGVDZDCSYOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H31N3O/c1-27-40(29-12-4-2-5-13-29)45-42(30-14-6-3-7-15-30)46-41(27)31-21-23-33-32-22-20-28(26-44)24-36(32)43(37(33)25-31)34-16-8-10-18-38(34)47-39-19-11-9-17-35(39)43/h2-23,25,28,34,38H,24H2,1H3.
What are the key properties of 7-(5-methyl-2,6-diphenylpyrimidin-4-yl)spiro[1,2-dihydrofluorene-9,9'-4a,9a-dihydroxanthene]-2-carbonitrile?
7-(5-methyl-2,6-diphenylpyrimidin-4-yl)spiro[1,2-dihydrofluorene-9,9'-4a,9a-dihydroxanthene]-2-carbonitrile has a molecular weight of 605.74 g/mol, XLogP of 9.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-methyl-2,6-diphenylpyrimidin-4-yl)spiro[1,2-dihydrofluorene-9,9'-4a,9a-dihydroxanthene]-2-carbonitrile is sourced from PubChem (CID 146723719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).