7'-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile

C52H38N4 — CID 171440631

IUPAC7'-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile
SMILESN#Cc1ccc2c(c1)C1(CCCCC1)c1cc(-c3ccc(-c4nc(-c5ccc(-c6ccccc6)cc5)nc(-c5ccc(-c6ccccc6)cc5)n4)cc3)ccc1-2
InChIInChI=1S/C52H38N4/c53-34-35-14-28-45-46-29-27-44(33-48(46)52(47(45)32-35)30-8-3-9-31-52)40-19-25-43(26-20-40)51-55-49(41-21-15-38(16-22-41)36-10-4-1-5-11-36)54-50(56-51)42-23-17-39(18-24-42)37-12-6-2-7-13-37/h1-2,4-7,10-29,32-33H,3,8-9,30-31H2
InChIKeyRCQIMBUXPFXCBI-UHFFFAOYSA-N
MW718.90 g/mol
LogP12.98
Rot. Bonds6

About 7'-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile

7'-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile (PubChem CID 171440631) has the molecular formula C52H38N4 and a molecular weight of 718.90 g/mol. Its IUPAC name is 7'-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile.

Molecular Properties

Compound Name7'-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile
PubChem CID171440631
Molecular FormulaC52H38N4
Molecular Weight718.90 g/mol
Exact Mass718.31
IUPAC Name7'-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile
SMILESN#Cc1ccc2c(c1)C1(CCCCC1)c1cc(-c3ccc(-c4nc(-c5ccc(-c6ccccc6)cc5)nc(-c5ccc(-c6ccccc6)cc5)n4)cc3)ccc1-2
InChIInChI=1S/C52H38N4/c53-34-35-14-28-45-46-29-27-44(33-48(46)52(47(45)32-35)30-8-3-9-31-52)40-19-25-43(26-20-40)51-55-49(41-21-15-38(16-22-41)36-10-4-1-5-11-36)54-50(56-51)42-23-17-39(18-24-42)37-12-6-2-7-13-37/h1-2,4-7,10-29,32-33H,3,8-9,30-31H2
InChIKeyRCQIMBUXPFXCBI-UHFFFAOYSA-N
XLogP12.98
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.90
LogP ≤ 512.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

7'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile
CID 171440822
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
7'-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[cyclohexane-1,9'-fluorene]-3'-carbonitrile
CID 171441017
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
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
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'-[4-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile
CID 171440763
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'-[2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]spiro[cyclohexane-1,9'-fluorene]-3'-carbonitrile
CID 171440986
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-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile?
The IUPAC name of 7'-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile (CID 171440631) is 7'-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile.
What is the SMILES notation for 7'-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile?
The canonical SMILES for 7'-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile is N#Cc1ccc2c(c1)C1(CCCCC1)c1cc(-c3ccc(-c4nc(-c5ccc(-c6ccccc6)cc5)nc(-c5ccc(-c6ccccc6)cc5)n4)cc3)ccc1-2.
What is the InChIKey of 7'-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile?
The InChIKey is RCQIMBUXPFXCBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H38N4/c53-34-35-14-28-45-46-29-27-44(33-48(46)52(47(45)32-35)30-8-3-9-31-52)40-19-25-43(26-20-40)51-55-49(41-21-15-38(16-22-41)36-10-4-1-5-11-36)54-50(56-51)42-23-17-39(18-24-42)37-12-6-2-7-13-37/h1-2,4-7,10-29,32-33H,3,8-9,30-31H2.
What are the key properties of 7'-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile?
7'-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile has a molecular weight of 718.90 g/mol, XLogP of 12.98, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7'-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile is sourced from PubChem (CID 171440631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).