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

C53H32N4O — CID 146362302

IUPAC3-[5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-4-yl]benzonitrile
SMILESN#Cc1cccc(-c2cccc3c2-c2c(-c4cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4)cccc2C32c3ccccc3Oc3ccccc32)c1
InChIInChI=1S/C53H32N4O/c54-33-34-15-11-20-37(31-34)40-23-13-27-44-48(40)49-41(24-14-28-45(49)53(44)42-25-7-9-29-46(42)58-47-30-10-8-26-43(47)53)38-21-12-22-39(32-38)52-56-50(35-16-3-1-4-17-35)55-51(57-52)36-18-5-2-6-19-36/h1-32H
InChIKeyKNKBSAPDZVJHHU-UHFFFAOYSA-N
MW740.87 g/mol
LogP12.55
Rot. Bonds5

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

3-[5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-4-yl]benzonitrile (PubChem CID 146362302) has the molecular formula C53H32N4O and a molecular weight of 740.87 g/mol. Its IUPAC name is 3-[5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-4-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-4-yl]benzonitrile
PubChem CID146362302
Molecular FormulaC53H32N4O
Molecular Weight740.87 g/mol
Exact Mass740.26
IUPAC Name3-[5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-4-yl]benzonitrile
SMILESN#Cc1cccc(-c2cccc3c2-c2c(-c4cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4)cccc2C32c3ccccc3Oc3ccccc32)c1
InChIInChI=1S/C53H32N4O/c54-33-34-15-11-20-37(31-34)40-23-13-27-44-48(40)49-41(24-14-28-45(49)53(44)42-25-7-9-29-46(42)58-47-30-10-8-26-43(47)53)38-21-12-22-39(32-38)52-56-50(35-16-3-1-4-17-35)55-51(57-52)36-18-5-2-6-19-36/h1-32H
InChIKeyKNKBSAPDZVJHHU-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

5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-4-carbonitrile
CID 153452226
3-[4-[3-(9,9-diphenylxanthen-1-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 163572723
3-[3-(4-phenyl-6-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,5-triazin-2-yl)phenyl]benzonitrile
CID 158006206
3-[7'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-2'-yl]benzonitrile
CID 146362387
2-phenyl-4-(3-phenylphenyl)-6-(3-spiro[fluorene-9,9'-xanthene]-4-ylphenyl)-1,3,5-triazine
CID 146326904
3-[5-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-thioxanthene]-4-yl]benzonitrile
CID 146362511
3-[4-[4-[3-(9,9-diphenylxanthen-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 166031249
4-[3-(4-phenyl-6-spiro[fluorene-9,9'-xanthene]-3-yl-1,3,5-triazin-2-yl)phenyl]benzonitrile
CID 171405748
4-[4-[3-(9,9-diphenylxanthen-1-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 163690953
3-[4-[4-[3-[3'-(3-phenylquinoxalin-2-yl)spiro[fluorene-9,9'-xanthene]-3-yl]phenyl]-6-spiro[fluorene-9,9'-xanthene]-3'-yl-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 163928419
5'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9'-spirobi[fluorene]-4'-carbonitrile
CID 162776457
4-[6-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]spiro[fluorene-9,9'-xanthene]-4-yl]benzonitrile
CID 139476262

Frequently Asked Questions

What is the IUPAC name of 3-[5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-4-yl]benzonitrile?
The IUPAC name of 3-[5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-4-yl]benzonitrile (CID 146362302) is 3-[5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-4-yl]benzonitrile.
What is the SMILES notation for 3-[5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-4-yl]benzonitrile?
The canonical SMILES for 3-[5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-4-yl]benzonitrile is N#Cc1cccc(-c2cccc3c2-c2c(-c4cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4)cccc2C32c3ccccc3Oc3ccccc32)c1.
What is the InChIKey of 3-[5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-4-yl]benzonitrile?
The InChIKey is KNKBSAPDZVJHHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H32N4O/c54-33-34-15-11-20-37(31-34)40-23-13-27-44-48(40)49-41(24-14-28-45(49)53(44)42-25-7-9-29-46(42)58-47-30-10-8-26-43(47)53)38-21-12-22-39(32-38)52-56-50(35-16-3-1-4-17-35)55-51(57-52)36-18-5-2-6-19-36/h1-32H.
What are the key properties of 3-[5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-4-yl]benzonitrile?
3-[5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-4-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-[5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-4-yl]benzonitrile is sourced from PubChem (CID 146362302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).