5'-[2-(4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)phenyl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile

C41H29N3O — CID 177045416

IUPAC5'-[2-(4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)phenyl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile
SMILESN#Cc1ccc2c(c1)C1(CCCCC1)c1cccc(-c3ccccc3-c3nc(-c4ccccc4)c4oc5ccccc5c4n3)c1-2
InChIInChI=1S/C41H29N3O/c42-25-26-20-21-31-34(24-26)41(22-9-2-10-23-41)33-18-11-17-29(36(31)33)28-14-5-6-15-30(28)40-43-37(27-12-3-1-4-13-27)39-38(44-40)32-16-7-8-19-35(32)45-39/h1,3-8,11-21,24H,2,9-10,22-23H2
InChIKeyKOSYIEZIPMXWHT-UHFFFAOYSA-N
MW579.70 g/mol
LogP10.48
Rot. Bonds3

About 5'-[2-(4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)phenyl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile

5'-[2-(4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)phenyl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile (PubChem CID 177045416) has the molecular formula C41H29N3O and a molecular weight of 579.70 g/mol. Its IUPAC name is 5'-[2-(4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)phenyl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile.

Molecular Properties

Compound Name5'-[2-(4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)phenyl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile
PubChem CID177045416
Molecular FormulaC41H29N3O
Molecular Weight579.70 g/mol
Exact Mass579.23
IUPAC Name5'-[2-(4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)phenyl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile
SMILESN#Cc1ccc2c(c1)C1(CCCCC1)c1cccc(-c3ccccc3-c3nc(-c4ccccc4)c4oc5ccccc5c4n3)c1-2
InChIInChI=1S/C41H29N3O/c42-25-26-20-21-31-34(24-26)41(22-9-2-10-23-41)33-18-11-17-29(36(31)33)28-14-5-6-15-30(28)40-43-37(27-12-3-1-4-13-27)39-38(44-40)32-16-7-8-19-35(32)45-39/h1,3-8,11-21,24H,2,9-10,22-23H2
InChIKeyKOSYIEZIPMXWHT-UHFFFAOYSA-N
XLogP10.48
TPSA62.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.70
LogP ≤ 510.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5'-[4-[4-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile
CID 171440715
CID 166901834
CID 166901834
5'-[6-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)dibenzofuran-2-yl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile
CID 171440952
7'-[4-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile
CID 171440763
5'-[6-(2,6-diphenylpyrimidin-4-yl)dibenzofuran-2-yl]spiro[cyclohexane-1,9'-fluorene]-3'-carbonitrile
CID 171440976
5'-[3-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]spiro[cyclohexane-1,9'-fluorene]-3'-carbonitrile
CID 171440561
7'-[2-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile
CID 177045419
5'-[4-[4-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[cyclohexane-1,9'-fluorene]-3'-carbonitrile
CID 171440421
2,4-di(dibenzofuran-4-yl)-6-(3-spiro[cyclohexane-1,9'-fluorene]-4'-ylphenyl)-1,3,5-triazine
CID 158143525
7'-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile
CID 171440637
5'-[4-[3-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile
CID 171440676
2-dibenzofuran-4-yl-4-phenyl-6-[3-(4-phenyl-6-spiro[cyclohexane-1,9'-fluorene]-4'-yl-1,3,5-triazin-2-yl)phenyl]-1,3,5-triazine
CID 174300084

Frequently Asked Questions

What is the IUPAC name of 5'-[2-(4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)phenyl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile?
The IUPAC name of 5'-[2-(4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)phenyl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile (CID 177045416) is 5'-[2-(4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)phenyl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile.
What is the SMILES notation for 5'-[2-(4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)phenyl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile?
The canonical SMILES for 5'-[2-(4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)phenyl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile is N#Cc1ccc2c(c1)C1(CCCCC1)c1cccc(-c3ccccc3-c3nc(-c4ccccc4)c4oc5ccccc5c4n3)c1-2.
What is the InChIKey of 5'-[2-(4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)phenyl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile?
The InChIKey is KOSYIEZIPMXWHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H29N3O/c42-25-26-20-21-31-34(24-26)41(22-9-2-10-23-41)33-18-11-17-29(36(31)33)28-14-5-6-15-30(28)40-43-37(27-12-3-1-4-13-27)39-38(44-40)32-16-7-8-19-35(32)45-39/h1,3-8,11-21,24H,2,9-10,22-23H2.
What are the key properties of 5'-[2-(4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)phenyl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile?
5'-[2-(4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)phenyl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile has a molecular weight of 579.70 g/mol, XLogP of 10.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-[2-(4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)phenyl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile is sourced from PubChem (CID 177045416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).