7'-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[cyclohexane-1,9'-fluorene]-3'-carbonitrile

C41H31N3 — CID 171441017

IUPAC7'-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[cyclohexane-1,9'-fluorene]-3'-carbonitrile
SMILESN#Cc1ccc2c(c1)-c1ccc(-c3ccc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)cc1C21CCCCC1
InChIInChI=1S/C41H31N3/c42-27-28-14-21-36-35(24-28)34-20-19-33(25-37(34)41(36)22-8-3-9-23-41)29-15-17-31(18-16-29)39-26-38(30-10-4-1-5-11-30)43-40(44-39)32-12-6-2-7-13-32/h1-2,4-7,10-21,24-26H,3,8-9,22-23H2
InChIKeyQOFZRHATQNSPHS-UHFFFAOYSA-N
MW565.72 g/mol
LogP10.25
Rot. Bonds4

About 7'-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[cyclohexane-1,9'-fluorene]-3'-carbonitrile

7'-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[cyclohexane-1,9'-fluorene]-3'-carbonitrile (PubChem CID 171441017) has the molecular formula C41H31N3 and a molecular weight of 565.72 g/mol. Its IUPAC name is 7'-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[cyclohexane-1,9'-fluorene]-3'-carbonitrile.

Molecular Properties

Compound Name7'-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[cyclohexane-1,9'-fluorene]-3'-carbonitrile
PubChem CID171441017
Molecular FormulaC41H31N3
Molecular Weight565.72 g/mol
Exact Mass565.25
IUPAC Name7'-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[cyclohexane-1,9'-fluorene]-3'-carbonitrile
SMILESN#Cc1ccc2c(c1)-c1ccc(-c3ccc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)cc1C21CCCCC1
InChIInChI=1S/C41H31N3/c42-27-28-14-21-36-35(24-28)34-20-19-33(25-37(34)41(36)22-8-3-9-23-41)29-15-17-31(18-16-29)39-26-38(30-10-4-1-5-11-30)43-40(44-39)32-12-6-2-7-13-32/h1-2,4-7,10-21,24-26H,3,8-9,22-23H2
InChIKeyQOFZRHATQNSPHS-UHFFFAOYSA-N
XLogP10.25
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.72
LogP ≤ 510.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

7'-[4-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]naphthalen-1-yl]spiro[cyclohexane-1,9'-fluorene]-3'-carbonitrile
CID 171440663
7'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile
CID 171440822
7'-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile
CID 171440631
7'-[3-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile
CID 171440614
7'-[4-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile
CID 171440658
7'-[2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]spiro[cyclohexane-1,9'-fluorene]-3'-carbonitrile
CID 171440986
4,6-diphenyl-2-[4-(4-spiro[cyclohexane-1,9'-fluorene]-3'-ylphenyl)phenyl]pyrimidine
CID 146352227
7'-[4-[4,6-di(dibenzofuran-3-yl)-1,3,5-triazin-2-yl]phenyl]spiro[cyclohexane-1,9'-fluorene]-3'-carbonitrile
CID 171440732
5'-[4-[3-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile
CID 171440676
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
2-phenyl-4-(4-phenylphenyl)-6-[4-[3-(4-spiro[cyclohexane-1,9'-fluorene]-2'-ylphenyl)phenyl]phenyl]pyrimidine
CID 158061276
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

Frequently Asked Questions

What is the IUPAC name of 7'-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[cyclohexane-1,9'-fluorene]-3'-carbonitrile?
The IUPAC name of 7'-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[cyclohexane-1,9'-fluorene]-3'-carbonitrile (CID 171441017) is 7'-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[cyclohexane-1,9'-fluorene]-3'-carbonitrile.
What is the SMILES notation for 7'-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[cyclohexane-1,9'-fluorene]-3'-carbonitrile?
The canonical SMILES for 7'-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[cyclohexane-1,9'-fluorene]-3'-carbonitrile is N#Cc1ccc2c(c1)-c1ccc(-c3ccc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)cc1C21CCCCC1.
What is the InChIKey of 7'-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[cyclohexane-1,9'-fluorene]-3'-carbonitrile?
The InChIKey is QOFZRHATQNSPHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H31N3/c42-27-28-14-21-36-35(24-28)34-20-19-33(25-37(34)41(36)22-8-3-9-23-41)29-15-17-31(18-16-29)39-26-38(30-10-4-1-5-11-30)43-40(44-39)32-12-6-2-7-13-32/h1-2,4-7,10-21,24-26H,3,8-9,22-23H2.
What are the key properties of 7'-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[cyclohexane-1,9'-fluorene]-3'-carbonitrile?
7'-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[cyclohexane-1,9'-fluorene]-3'-carbonitrile has a molecular weight of 565.72 g/mol, XLogP of 10.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7'-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[cyclohexane-1,9'-fluorene]-3'-carbonitrile is sourced from PubChem (CID 171441017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).