7'-[4-(6H-phenalen-2-yl)-6-phenylpyrimidin-2-yl]spiro[cyclopentane-1,9'-xanthene]-4'-carbonitrile

C41H29N3O — CID 163473459

IUPAC7'-[4-(6H-phenalen-2-yl)-6-phenylpyrimidin-2-yl]spiro[cyclopentane-1,9'-xanthene]-4'-carbonitrile
SMILESN#Cc1cccc2c1Oc1ccc(-c3nc(-c4ccccc4)cc(-c4cc5c6c(cccc6c4)CC=C5)n3)cc1C21CCCC1
InChIInChI=1S/C41H29N3O/c42-25-31-15-8-16-33-39(31)45-37-18-17-30(23-34(37)41(33)19-4-5-20-41)40-43-35(26-9-2-1-3-10-26)24-36(44-40)32-21-28-13-6-11-27-12-7-14-29(22-32)38(27)28/h1-3,6-11,13-18,21-24H,4-5,12,19-20H2
InChIKeyBYMPQXYMLIWERK-UHFFFAOYSA-N
MW579.70 g/mol
LogP10.04
Rot. Bonds3

About 7'-[4-(6H-phenalen-2-yl)-6-phenylpyrimidin-2-yl]spiro[cyclopentane-1,9'-xanthene]-4'-carbonitrile

7'-[4-(6H-phenalen-2-yl)-6-phenylpyrimidin-2-yl]spiro[cyclopentane-1,9'-xanthene]-4'-carbonitrile (PubChem CID 163473459) has the molecular formula C41H29N3O and a molecular weight of 579.70 g/mol. Its IUPAC name is 7'-[4-(6H-phenalen-2-yl)-6-phenylpyrimidin-2-yl]spiro[cyclopentane-1,9'-xanthene]-4'-carbonitrile.

Molecular Properties

Compound Name7'-[4-(6H-phenalen-2-yl)-6-phenylpyrimidin-2-yl]spiro[cyclopentane-1,9'-xanthene]-4'-carbonitrile
PubChem CID163473459
Molecular FormulaC41H29N3O
Molecular Weight579.70 g/mol
Exact Mass579.23
IUPAC Name7'-[4-(6H-phenalen-2-yl)-6-phenylpyrimidin-2-yl]spiro[cyclopentane-1,9'-xanthene]-4'-carbonitrile
SMILESN#Cc1cccc2c1Oc1ccc(-c3nc(-c4ccccc4)cc(-c4cc5c6c(cccc6c4)CC=C5)n3)cc1C21CCCC1
InChIInChI=1S/C41H29N3O/c42-25-31-15-8-16-33-39(31)45-37-18-17-30(23-34(37)41(33)19-4-5-20-41)40-43-35(26-9-2-1-3-10-26)24-36(44-40)32-21-28-13-6-11-27-12-7-14-29(22-32)38(27)28/h1-3,6-11,13-18,21-24H,4-5,12,19-20H2
InChIKeyBYMPQXYMLIWERK-UHFFFAOYSA-N
XLogP10.04
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.70
LogP ≤ 510.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(6H-phenalen-2-yl)-6-phenyl-2-(2-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidine
CID 140947344
2-[3-[6'-[3-[6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidin-4-yl]phenyl]spiro[fluorene-9,9'-xanthene]-3'-yl]phenyl]-4-(6H-phenalen-2-yl)-6-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidine
CID 166710589
4-(6H-phenalen-2-yl)-6-phenyl-2-(2-spiro[10H-anthracene-9,9'-fluorene]-2-ylphenyl)pyrimidine
CID 155443285
2,4-bis(3-phenylphenyl)-6-spiro[fluorene-9,9'-xanthene]-4'-ylpyrimidine;4-(4-dibenzofuran-4-ylphenyl)-2-phenyl-6-spiro[fluorene-9,9'-xanthene]-4'-ylpyrimidine;4-(9,9-dimethylfluoren-2-yl)-2-phenyl-6-spiro[fluorene-9,9'-xanthene]-4'-ylpyrimidine;2,4-diphenyl-6-(4-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)pyrimidine;4-(6H-phenalen-2-yl)-2-phenyl-6-spiro[fluorene-9,9'-xanthene]-4'-ylpyrimidine;4-phenanthren-2-yl-2-phenyl-6-spiro[fluorene-9,9'-xanthene]-4'-ylpyrimidine
CID 160597511
2-(6H-phenalen-2-yl)-4-[4-[6'-[4-[4-phenanthren-2-yl-6-(4-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)-1,3,5-triazin-2-yl]phenyl]spiro[fluorene-9,9'-xanthene]-3'-yl]phenyl]-6-phenyl-1,3,5-triazine
CID 146342991
2-(9,9-dimethylthioxanthen-3-yl)-4-(6H-phenalen-2-yl)-6-phenyl-1,3,5-triazine
CID 163714650
2,4-bis(3-phenylphenyl)-6-(3-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)pyrimidine;4-(4-dibenzofuran-4-ylphenyl)-2-phenyl-6-(3-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)pyrimidine;4-(9,9-dimethylfluoren-2-yl)-2-phenyl-6-(3-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)pyrimidine;2,4-diphenyl-6-(2-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)pyrimidine;4-(6H-phenalen-2-yl)-2-phenyl-6-(3-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)pyrimidine;4-phenanthren-2-yl-2-phenyl-6-(3-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)pyrimidine
CID 161321502
2-(6H-phenalen-2-yl)-4-phenyl-6-spiro[1,2-dihydroxanthene-9,9'-fluorene]-4-yl-1,3,5-triazine
CID 130379805
7'-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[cyclohexane-1,9'-fluorene]-4'-carbonitrile
CID 171440771
7'-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]spiro[cyclohexane-1,9'-fluorene]-1'-carbonitrile
CID 171440669
2-phenyl-4-(4-phenylphenyl)-6-[4-[3-(3-spiro[cyclohexane-1,9'-fluorene]-2'-ylphenyl)phenyl]phenyl]pyrimidine;2-phenyl-4-(4-phenylphenyl)-6-[4-[3-(4-spiro[cyclohexane-1,9'-fluorene]-2'-ylphenyl)phenyl]phenyl]pyrimidine;2-phenyl-4-(4-phenylphenyl)-6-[4-[4-(3-spiro[cyclohexane-1,9'-fluorene]-2'-ylphenyl)phenyl]phenyl]pyrimidine;2-phenyl-4-(4-phenylphenyl)-6-[4-[4-(4-spiro[cyclohexane-1,9'-fluorene]-2'-ylphenyl)phenyl]phenyl]pyrimidine
CID 158061273
2-phenyl-4-(4-phenylphenyl)-6-[4-[3-(4-spiro[cyclohexane-1,9'-fluorene]-2'-ylphenyl)phenyl]phenyl]pyrimidine
CID 158061276

Frequently Asked Questions

What is the IUPAC name of 7'-[4-(6H-phenalen-2-yl)-6-phenylpyrimidin-2-yl]spiro[cyclopentane-1,9'-xanthene]-4'-carbonitrile?
The IUPAC name of 7'-[4-(6H-phenalen-2-yl)-6-phenylpyrimidin-2-yl]spiro[cyclopentane-1,9'-xanthene]-4'-carbonitrile (CID 163473459) is 7'-[4-(6H-phenalen-2-yl)-6-phenylpyrimidin-2-yl]spiro[cyclopentane-1,9'-xanthene]-4'-carbonitrile.
What is the SMILES notation for 7'-[4-(6H-phenalen-2-yl)-6-phenylpyrimidin-2-yl]spiro[cyclopentane-1,9'-xanthene]-4'-carbonitrile?
The canonical SMILES for 7'-[4-(6H-phenalen-2-yl)-6-phenylpyrimidin-2-yl]spiro[cyclopentane-1,9'-xanthene]-4'-carbonitrile is N#Cc1cccc2c1Oc1ccc(-c3nc(-c4ccccc4)cc(-c4cc5c6c(cccc6c4)CC=C5)n3)cc1C21CCCC1.
What is the InChIKey of 7'-[4-(6H-phenalen-2-yl)-6-phenylpyrimidin-2-yl]spiro[cyclopentane-1,9'-xanthene]-4'-carbonitrile?
The InChIKey is BYMPQXYMLIWERK-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H29N3O/c42-25-31-15-8-16-33-39(31)45-37-18-17-30(23-34(37)41(33)19-4-5-20-41)40-43-35(26-9-2-1-3-10-26)24-36(44-40)32-21-28-13-6-11-27-12-7-14-29(22-32)38(27)28/h1-3,6-11,13-18,21-24H,4-5,12,19-20H2.
What are the key properties of 7'-[4-(6H-phenalen-2-yl)-6-phenylpyrimidin-2-yl]spiro[cyclopentane-1,9'-xanthene]-4'-carbonitrile?
7'-[4-(6H-phenalen-2-yl)-6-phenylpyrimidin-2-yl]spiro[cyclopentane-1,9'-xanthene]-4'-carbonitrile has a molecular weight of 579.70 g/mol, XLogP of 10.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7'-[4-(6H-phenalen-2-yl)-6-phenylpyrimidin-2-yl]spiro[cyclopentane-1,9'-xanthene]-4'-carbonitrile is sourced from PubChem (CID 163473459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).