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

C40H30N4 — CID 171440986

IUPAC7'-[2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]spiro[cyclohexane-1,9'-fluorene]-3'-carbonitrile
SMILESN#Cc1ccc2c(c1)-c1ccc(-c3cc(-c4ccc(-c5cccnc5)cc4)nc(-c4ccccc4)n3)cc1C21CCCCC1
InChIInChI=1S/C40H30N4/c41-25-27-11-18-35-34(22-27)33-17-16-31(23-36(33)40(35)19-5-2-6-20-40)38-24-37(43-39(44-38)30-8-3-1-4-9-30)29-14-12-28(13-15-29)32-10-7-21-42-26-32/h1,3-4,7-18,21-24,26H,2,5-6,19-20H2
InChIKeyFPXITFVOWSCASA-UHFFFAOYSA-N
MW566.71 g/mol
LogP9.64
Rot. Bonds4

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

7'-[2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]spiro[cyclohexane-1,9'-fluorene]-3'-carbonitrile (PubChem CID 171440986) has the molecular formula C40H30N4 and a molecular weight of 566.71 g/mol. Its IUPAC name is 7'-[2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]spiro[cyclohexane-1,9'-fluorene]-3'-carbonitrile.

Molecular Properties

Compound Name7'-[2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]spiro[cyclohexane-1,9'-fluorene]-3'-carbonitrile
PubChem CID171440986
Molecular FormulaC40H30N4
Molecular Weight566.71 g/mol
Exact Mass566.25
IUPAC Name7'-[2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]spiro[cyclohexane-1,9'-fluorene]-3'-carbonitrile
SMILESN#Cc1ccc2c(c1)-c1ccc(-c3cc(-c4ccc(-c5cccnc5)cc4)nc(-c4ccccc4)n3)cc1C21CCCCC1
InChIInChI=1S/C40H30N4/c41-25-27-11-18-35-34(22-27)33-17-16-31(23-36(33)40(35)19-5-2-6-20-40)38-24-37(43-39(44-38)30-8-3-1-4-9-30)29-14-12-28(13-15-29)32-10-7-21-42-26-32/h1,3-4,7-18,21-24,26H,2,5-6,19-20H2
InChIKeyFPXITFVOWSCASA-UHFFFAOYSA-N
XLogP9.64
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.71
LogP ≤ 59.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

7'-[4-[4-[2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]phenyl]naphthalen-1-yl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile
CID 171440509
7'-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[cyclohexane-1,9'-fluorene]-3'-carbonitrile
CID 171441017
7'-[4-[4-[3-[4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile
CID 171440412
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-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile
CID 171440658
7'-[3-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile
CID 171440614
5'-[4-[4-[4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]spiro[cyclohexane-1,9'-fluorene]-3'-carbonitrile
CID 171440440
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
8'-[3-[4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]phenyl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile
CID 171440689
7-[3-(3,5-dipyridin-3-ylphenyl)-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-9,9-dimethylfluorene-3-carbonitrile
CID 171421600
9,9-dimethyl-7-[4-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-5-pyridin-3-ylphenyl]phenyl]fluorene-2-carbonitrile
CID 171421414

Frequently Asked Questions

What is the IUPAC name of 7'-[2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]spiro[cyclohexane-1,9'-fluorene]-3'-carbonitrile?
The IUPAC name of 7'-[2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]spiro[cyclohexane-1,9'-fluorene]-3'-carbonitrile (CID 171440986) is 7'-[2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]spiro[cyclohexane-1,9'-fluorene]-3'-carbonitrile.
What is the SMILES notation for 7'-[2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]spiro[cyclohexane-1,9'-fluorene]-3'-carbonitrile?
The canonical SMILES for 7'-[2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]spiro[cyclohexane-1,9'-fluorene]-3'-carbonitrile is N#Cc1ccc2c(c1)-c1ccc(-c3cc(-c4ccc(-c5cccnc5)cc4)nc(-c4ccccc4)n3)cc1C21CCCCC1.
What is the InChIKey of 7'-[2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]spiro[cyclohexane-1,9'-fluorene]-3'-carbonitrile?
The InChIKey is FPXITFVOWSCASA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H30N4/c41-25-27-11-18-35-34(22-27)33-17-16-31(23-36(33)40(35)19-5-2-6-20-40)38-24-37(43-39(44-38)30-8-3-1-4-9-30)29-14-12-28(13-15-29)32-10-7-21-42-26-32/h1,3-4,7-18,21-24,26H,2,5-6,19-20H2.
What are the key properties of 7'-[2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]spiro[cyclohexane-1,9'-fluorene]-3'-carbonitrile?
7'-[2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]spiro[cyclohexane-1,9'-fluorene]-3'-carbonitrile has a molecular weight of 566.71 g/mol, XLogP of 9.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7'-[2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]spiro[cyclohexane-1,9'-fluorene]-3'-carbonitrile is sourced from PubChem (CID 171440986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).