7-[4-(5-methyl-2,6-diphenylpyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-xanthene]-2-carbonitrile

C49H31N3O — CID 147845671

IUPAC7-[4-(5-methyl-2,6-diphenylpyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-xanthene]-2-carbonitrile
SMILESCc1c(-c2ccccc2)nc(-c2ccccc2)nc1-c1ccc(-c2ccc3c(c2)C2(c4ccccc4Oc4ccccc42)c2cc(C#N)ccc2-3)cc1
InChIInChI=1S/C49H31N3O/c1-31-46(34-12-4-2-5-13-34)51-48(36-14-6-3-7-15-36)52-47(31)35-23-21-33(22-24-35)37-25-27-39-38-26-20-32(30-50)28-42(38)49(43(39)29-37)40-16-8-10-18-44(40)53-45-19-11-9-17-41(45)49/h2-29H,1H3
InChIKeyHTVPPQPTYHSCAU-UHFFFAOYSA-N
MW677.81 g/mol
LogP11.79
Rot. Bonds4

About 7-[4-(5-methyl-2,6-diphenylpyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-xanthene]-2-carbonitrile

7-[4-(5-methyl-2,6-diphenylpyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-xanthene]-2-carbonitrile (PubChem CID 147845671) has the molecular formula C49H31N3O and a molecular weight of 677.81 g/mol. Its IUPAC name is 7-[4-(5-methyl-2,6-diphenylpyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-xanthene]-2-carbonitrile.

Molecular Properties

Compound Name7-[4-(5-methyl-2,6-diphenylpyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-xanthene]-2-carbonitrile
PubChem CID147845671
Molecular FormulaC49H31N3O
Molecular Weight677.81 g/mol
Exact Mass677.25
IUPAC Name7-[4-(5-methyl-2,6-diphenylpyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-xanthene]-2-carbonitrile
SMILESCc1c(-c2ccccc2)nc(-c2ccccc2)nc1-c1ccc(-c2ccc3c(c2)C2(c4ccccc4Oc4ccccc42)c2cc(C#N)ccc2-3)cc1
InChIInChI=1S/C49H31N3O/c1-31-46(34-12-4-2-5-13-34)51-48(36-14-6-3-7-15-36)52-47(31)35-23-21-33(22-24-35)37-25-27-39-38-26-20-32(30-50)28-42(38)49(43(39)29-37)40-16-8-10-18-44(40)53-45-19-11-9-17-41(45)49/h2-29H,1H3
InChIKeyHTVPPQPTYHSCAU-UHFFFAOYSA-N
XLogP11.79
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.81
LogP ≤ 511.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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
4-[2'-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-2-yl]benzonitrile
CID 146913231
2,4-diphenyl-6-[7-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-xanthene]-2-yl]-1,3,5-triazine
CID 153297845
2-[7-[6-[4-[3-[4-[7-(2-cyanophenyl)spiro[fluorene-9,9'-xanthene]-2-yl]-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-2-phenylpyrimidin-4-yl]spiro[fluorene-9,9'-xanthene]-2-yl]benzonitrile
CID 167177280
4-[3-(4-phenyl-6-spiro[fluorene-9,9'-xanthene]-3-yl-1,3,5-triazin-2-yl)phenyl]benzonitrile
CID 171405748
3-[3-(4-phenyl-6-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,5-triazin-2-yl)phenyl]benzonitrile
CID 158006206
7'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9'-spirobi[fluorene]-2'-carbonitrile
CID 162776381
4-(4-phenylphenyl)-2-(4-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)quinazoline
CID 139306744
4-[4-[7'-[4-[4-[4-[4-[3-[7'-(4-cyanophenyl)spiro[fluorene-9,9'-xanthene]-2'-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-xanthene]-2'-yl]phenyl]benzonitrile
CID 146362742
7-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-9,9-diphenylfluorene-2-carbonitrile
CID 162776206
9,9-diphenyl-7-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]fluorene-2-carbonitrile
CID 158885257
6'-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]spiro[fluorene-9,9'-xanthene]-3'-carbonitrile
CID 146362571

Frequently Asked Questions

What is the IUPAC name of 7-[4-(5-methyl-2,6-diphenylpyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-xanthene]-2-carbonitrile?
The IUPAC name of 7-[4-(5-methyl-2,6-diphenylpyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-xanthene]-2-carbonitrile (CID 147845671) is 7-[4-(5-methyl-2,6-diphenylpyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-xanthene]-2-carbonitrile.
What is the SMILES notation for 7-[4-(5-methyl-2,6-diphenylpyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-xanthene]-2-carbonitrile?
The canonical SMILES for 7-[4-(5-methyl-2,6-diphenylpyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-xanthene]-2-carbonitrile is Cc1c(-c2ccccc2)nc(-c2ccccc2)nc1-c1ccc(-c2ccc3c(c2)C2(c4ccccc4Oc4ccccc42)c2cc(C#N)ccc2-3)cc1.
What is the InChIKey of 7-[4-(5-methyl-2,6-diphenylpyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-xanthene]-2-carbonitrile?
The InChIKey is HTVPPQPTYHSCAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H31N3O/c1-31-46(34-12-4-2-5-13-34)51-48(36-14-6-3-7-15-36)52-47(31)35-23-21-33(22-24-35)37-25-27-39-38-26-20-32(30-50)28-42(38)49(43(39)29-37)40-16-8-10-18-44(40)53-45-19-11-9-17-41(45)49/h2-29H,1H3.
What are the key properties of 7-[4-(5-methyl-2,6-diphenylpyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-xanthene]-2-carbonitrile?
7-[4-(5-methyl-2,6-diphenylpyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-xanthene]-2-carbonitrile has a molecular weight of 677.81 g/mol, XLogP of 11.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(5-methyl-2,6-diphenylpyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-xanthene]-2-carbonitrile is sourced from PubChem (CID 147845671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).