3-[7'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-2'-yl]benzonitrile

C53H32N4O — CID 146362387

IUPAC3-[7'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-2'-yl]benzonitrile
SMILESN#Cc1cccc(-c2ccc3c(c2)C2(c4cc(-c5cccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c5)ccc4O3)c3ccccc3-c3ccccc32)c1
InChIInChI=1S/C53H32N4O/c54-33-34-13-11-18-37(29-34)39-25-27-48-46(31-39)53(44-23-9-7-21-42(44)43-22-8-10-24-45(43)53)47-32-40(26-28-49(47)58-48)38-19-12-20-41(30-38)52-56-50(35-14-3-1-4-15-35)55-51(57-52)36-16-5-2-6-17-36/h1-32H
InChIKeyQYAMZZJCZJFDDE-UHFFFAOYSA-N
MW740.87 g/mol
LogP12.55
Rot. Bonds5

About 3-[7'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-2'-yl]benzonitrile

3-[7'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-2'-yl]benzonitrile (PubChem CID 146362387) has the molecular formula C53H32N4O and a molecular weight of 740.87 g/mol. Its IUPAC name is 3-[7'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-2'-yl]benzonitrile.

Molecular Properties

Compound Name3-[7'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-2'-yl]benzonitrile
PubChem CID146362387
Molecular FormulaC53H32N4O
Molecular Weight740.87 g/mol
Exact Mass740.26
IUPAC Name3-[7'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-2'-yl]benzonitrile
SMILESN#Cc1cccc(-c2ccc3c(c2)C2(c4cc(-c5cccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c5)ccc4O3)c3ccccc3-c3ccccc32)c1
InChIInChI=1S/C53H32N4O/c54-33-34-13-11-18-37(29-34)39-25-27-48-46(31-39)53(44-23-9-7-21-42(44)43-22-8-10-24-45(43)53)47-32-40(26-28-49(47)58-48)38-19-12-20-41(30-38)52-56-50(35-14-3-1-4-15-35)55-51(57-52)36-16-5-2-6-17-36/h1-32H
InChIKeyQYAMZZJCZJFDDE-UHFFFAOYSA-N
XLogP12.55
TPSA71.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.87
LogP ≤ 512.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-(4-phenyl-6-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,5-triazin-2-yl)phenyl]benzonitrile
CID 158006206
4-[4-[7'-[4-[4-[4-[4-[3-[7'-(4-cyanophenyl)spiro[fluorene-9,9'-xanthene]-2'-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-xanthene]-2'-yl]phenyl]benzonitrile
CID 146362742
3-[4-[4-[3-(9,9-diphenylxanthen-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 166031249
2-phenyl-4-[3-(4-phenylphenyl)phenyl]-6-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,5-triazine
CID 139521184
7'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9'-spirobi[fluorene]-2'-carbonitrile
CID 162776381
4-[3-(4-phenyl-6-spiro[fluorene-9,9'-xanthene]-3-yl-1,3,5-triazin-2-yl)phenyl]benzonitrile
CID 171405748
3-[5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-4-yl]benzonitrile
CID 146362302
3-[7'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-2'-yl]benzonitrile
CID 146362369
5-[4-[6'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-3'-yl]phenyl]benzene-1,3-dicarbonitrile
CID 146362516
3-[3-[4-[6'-(3-cyanophenyl)spiro[fluorene-9,9'-xanthene]-3'-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-5-[6'-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-3'-yl]benzonitrile
CID 146362166
4-[2'-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-2-yl]benzonitrile
CID 146913231
4,6-bis(4-phenylphenyl)-2-(3-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)pyrimidine
CID 140947292

Frequently Asked Questions

What is the IUPAC name of 3-[7'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-2'-yl]benzonitrile?
The IUPAC name of 3-[7'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-2'-yl]benzonitrile (CID 146362387) is 3-[7'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-2'-yl]benzonitrile.
What is the SMILES notation for 3-[7'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-2'-yl]benzonitrile?
The canonical SMILES for 3-[7'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-2'-yl]benzonitrile is N#Cc1cccc(-c2ccc3c(c2)C2(c4cc(-c5cccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c5)ccc4O3)c3ccccc3-c3ccccc32)c1.
What is the InChIKey of 3-[7'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-2'-yl]benzonitrile?
The InChIKey is QYAMZZJCZJFDDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H32N4O/c54-33-34-13-11-18-37(29-34)39-25-27-48-46(31-39)53(44-23-9-7-21-42(44)43-22-8-10-24-45(43)53)47-32-40(26-28-49(47)58-48)38-19-12-20-41(30-38)52-56-50(35-14-3-1-4-15-35)55-51(57-52)36-16-5-2-6-17-36/h1-32H.
What are the key properties of 3-[7'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-2'-yl]benzonitrile?
3-[7'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-2'-yl]benzonitrile has a molecular weight of 740.87 g/mol, XLogP of 12.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-2'-yl]benzonitrile is sourced from PubChem (CID 146362387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).