4-[6'-(4,6-diphenylpyrimidin-2-yl)spiro[4a,9a-dihydrofluorene-9,9'-xanthene]-3'-yl]naphthalene-1-carbonitrile

C52H33N3O — CID 163748208

IUPAC4-[6'-(4,6-diphenylpyrimidin-2-yl)spiro[4a,9a-dihydrofluorene-9,9'-xanthene]-3'-yl]naphthalene-1-carbonitrile
SMILESN#Cc1ccc(-c2ccc3c(c2)Oc2cc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)ccc2C32c3ccccc3C3C=CC=CC32)c2ccccc12
InChIInChI=1S/C52H33N3O/c53-32-37-23-26-39(40-18-8-7-17-38(37)40)35-24-27-45-49(29-35)56-50-30-36(25-28-46(50)52(45)43-21-11-9-19-41(43)42-20-10-12-22-44(42)52)51-54-47(33-13-3-1-4-14-33)31-48(55-51)34-15-5-2-6-16-34/h1-31,41,43H
InChIKeyLNSGKJYCYWOQGO-UHFFFAOYSA-N
MW715.86 g/mol
LogP12.45
Rot. Bonds4

About 4-[6'-(4,6-diphenylpyrimidin-2-yl)spiro[4a,9a-dihydrofluorene-9,9'-xanthene]-3'-yl]naphthalene-1-carbonitrile

4-[6'-(4,6-diphenylpyrimidin-2-yl)spiro[4a,9a-dihydrofluorene-9,9'-xanthene]-3'-yl]naphthalene-1-carbonitrile (PubChem CID 163748208) has the molecular formula C52H33N3O and a molecular weight of 715.86 g/mol. Its IUPAC name is 4-[6'-(4,6-diphenylpyrimidin-2-yl)spiro[4a,9a-dihydrofluorene-9,9'-xanthene]-3'-yl]naphthalene-1-carbonitrile.

Molecular Properties

Compound Name4-[6'-(4,6-diphenylpyrimidin-2-yl)spiro[4a,9a-dihydrofluorene-9,9'-xanthene]-3'-yl]naphthalene-1-carbonitrile
PubChem CID163748208
Molecular FormulaC52H33N3O
Molecular Weight715.86 g/mol
Exact Mass715.26
IUPAC Name4-[6'-(4,6-diphenylpyrimidin-2-yl)spiro[4a,9a-dihydrofluorene-9,9'-xanthene]-3'-yl]naphthalene-1-carbonitrile
SMILESN#Cc1ccc(-c2ccc3c(c2)Oc2cc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)ccc2C32c3ccccc3C3C=CC=CC32)c2ccccc12
InChIInChI=1S/C52H33N3O/c53-32-37-23-26-39(40-18-8-7-17-38(37)40)35-24-27-45-49(29-35)56-50-30-36(25-28-46(50)52(45)43-21-11-9-19-41(43)42-20-10-12-22-44(42)52)51-54-47(33-13-3-1-4-14-33)31-48(55-51)34-15-5-2-6-16-34/h1-31,41,43H
InChIKeyLNSGKJYCYWOQGO-UHFFFAOYSA-N
XLogP12.45
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.86
LogP ≤ 512.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,4-diphenyl-6-(3-spiro[4a,9a-dihydrofluorene-9,9'-xanthene]-3'-ylphenyl)-1,3,5-triazine
CID 155442764
4-phenanthren-2-yl-6-phenyl-2-(3-spiro[4a,9a-dihydrofluorene-9,9'-xanthene]-4'-ylphenyl)pyrimidine
CID 155443455
2-(4-dibenzofuran-4-ylphenyl)-4-phenyl-6-(3-spiro[4a,9a-dihydrofluorene-9,9'-xanthene]-3'-ylphenyl)-1,3,5-triazine
CID 155443037
4,6-diphenyl-2-[4-(2-spiro[4a,9a-dihydrofluorene-9,9'-xanthene]-4'-ylphenyl)phenyl]pyrimidine
CID 155442583
2-phenanthren-2-yl-4-phenyl-6-(3-spiro[4a,9a-dihydrofluorene-9,9'-xanthene]-2'-ylphenyl)-1,3,5-triazine
CID 155442762
4-phenanthren-2-yl-6-phenyl-2-(4-spiro[4a,9a-dihydrofluorene-9,9'-xanthene]-4'-ylphenyl)pyrimidine
CID 155442773
2-phenyl-4-pyridin-2-yl-6-spiro[4a,9a-dihydrofluorene-9,9'-xanthene]-2'-ylpyrimidine
CID 155443428
2,4-diphenyl-6-(7-spiro[4a,9a-dihydrofluorene-9,9'-fluorene]-2'-yldibenzofuran-3-yl)-1,3,5-triazine
CID 166953099
2-dibenzofuran-3-yl-4-phenyl-6-(3-spiro[4a,9a-dihydrofluorene-9,9'-xanthene]-4'-ylphenyl)-1,3,5-triazine
CID 155442926
2-phenyl-4-(2-phenylphenyl)-6-[4-[4-[3-[2-phenyl-6-(4-spiro[4a,9a-dihydrofluorene-9,9'-xanthene]-4'-ylphenyl)pyrimidin-4-yl]phenyl]spiro[fluorene-9,9'-xanthene]-4'-yl]phenyl]pyrimidine
CID 155443124
4,6-diphenyl-2-(5-spiro[4a,9a-dihydrofluorene-9,9'-xanthene]-4'-ylthiophen-2-yl)pyrimidine
CID 155442435
6'-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[fluorene-9,9'-xanthene]-3'-carbonitrile;6'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenylphenyl]spiro[fluorene-9,9'-xanthene]-3'-carbonitrile;6'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-3'-carbonitrile;4-[6'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-3'-yl]naphthalene-1-carbonitrile;6'-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]spiro[fluorene-9,9'-xanthene]-3'-carbonitrile
CID 161402624

Frequently Asked Questions

What is the IUPAC name of 4-[6'-(4,6-diphenylpyrimidin-2-yl)spiro[4a,9a-dihydrofluorene-9,9'-xanthene]-3'-yl]naphthalene-1-carbonitrile?
The IUPAC name of 4-[6'-(4,6-diphenylpyrimidin-2-yl)spiro[4a,9a-dihydrofluorene-9,9'-xanthene]-3'-yl]naphthalene-1-carbonitrile (CID 163748208) is 4-[6'-(4,6-diphenylpyrimidin-2-yl)spiro[4a,9a-dihydrofluorene-9,9'-xanthene]-3'-yl]naphthalene-1-carbonitrile.
What is the SMILES notation for 4-[6'-(4,6-diphenylpyrimidin-2-yl)spiro[4a,9a-dihydrofluorene-9,9'-xanthene]-3'-yl]naphthalene-1-carbonitrile?
The canonical SMILES for 4-[6'-(4,6-diphenylpyrimidin-2-yl)spiro[4a,9a-dihydrofluorene-9,9'-xanthene]-3'-yl]naphthalene-1-carbonitrile is N#Cc1ccc(-c2ccc3c(c2)Oc2cc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)ccc2C32c3ccccc3C3C=CC=CC32)c2ccccc12.
What is the InChIKey of 4-[6'-(4,6-diphenylpyrimidin-2-yl)spiro[4a,9a-dihydrofluorene-9,9'-xanthene]-3'-yl]naphthalene-1-carbonitrile?
The InChIKey is LNSGKJYCYWOQGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H33N3O/c53-32-37-23-26-39(40-18-8-7-17-38(37)40)35-24-27-45-49(29-35)56-50-30-36(25-28-46(50)52(45)43-21-11-9-19-41(43)42-20-10-12-22-44(42)52)51-54-47(33-13-3-1-4-14-33)31-48(55-51)34-15-5-2-6-16-34/h1-31,41,43H.
What are the key properties of 4-[6'-(4,6-diphenylpyrimidin-2-yl)spiro[4a,9a-dihydrofluorene-9,9'-xanthene]-3'-yl]naphthalene-1-carbonitrile?
4-[6'-(4,6-diphenylpyrimidin-2-yl)spiro[4a,9a-dihydrofluorene-9,9'-xanthene]-3'-yl]naphthalene-1-carbonitrile has a molecular weight of 715.86 g/mol, XLogP of 12.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6'-(4,6-diphenylpyrimidin-2-yl)spiro[4a,9a-dihydrofluorene-9,9'-xanthene]-3'-yl]naphthalene-1-carbonitrile is sourced from PubChem (CID 163748208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).