4-[2'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-fluorene]-11-yl]benzonitrile

C53H30N4S — CID 147588893

IUPAC4-[2'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-fluorene]-11-yl]benzonitrile
SMILESN#Cc1ccc(-c2cc3c(c4c2sc2ccccc24)-c2ccccc2C32c3ccccc3-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc32)cc1
InChIInChI=1S/C53H30N4S/c54-31-32-23-25-33(26-24-32)41-30-45-47(48-40-19-9-12-22-46(40)58-49(41)48)39-18-8-11-21-43(39)53(45)42-20-10-7-17-37(42)38-28-27-36(29-44(38)53)52-56-50(34-13-3-1-4-14-34)55-51(57-52)35-15-5-2-6-16-35/h1-30H
InChIKeyFXWTYKXMKJTOBB-UHFFFAOYSA-N
MW754.92 g/mol
LogP13.12
Rot. Bonds4

About 4-[2'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-fluorene]-11-yl]benzonitrile

4-[2'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-fluorene]-11-yl]benzonitrile (PubChem CID 147588893) has the molecular formula C53H30N4S and a molecular weight of 754.92 g/mol. Its IUPAC name is 4-[2'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-fluorene]-11-yl]benzonitrile.

Molecular Properties

Compound Name4-[2'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-fluorene]-11-yl]benzonitrile
PubChem CID147588893
Molecular FormulaC53H30N4S
Molecular Weight754.92 g/mol
Exact Mass754.22
IUPAC Name4-[2'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-fluorene]-11-yl]benzonitrile
SMILESN#Cc1ccc(-c2cc3c(c4c2sc2ccccc24)-c2ccccc2C32c3ccccc3-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc32)cc1
InChIInChI=1S/C53H30N4S/c54-31-32-23-25-33(26-24-32)41-30-45-47(48-40-19-9-12-22-46(40)58-49(41)48)39-18-8-11-21-43(39)53(45)42-20-10-7-17-37(42)38-28-27-36(29-44(38)53)52-56-50(34-13-3-1-4-14-34)55-51(57-52)35-15-5-2-6-16-35/h1-30H
InChIKeyFXWTYKXMKJTOBB-UHFFFAOYSA-N
XLogP13.12
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.92
LogP ≤ 513.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[2'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-fluorene]-11-yl]benzonitrile with MolForge

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Related Compounds

2'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[benzo[c]fluorene-7,9'-fluorene]-5-carbonitrile;4-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[benzo[c]fluorene-7,9'-fluorene]-5-yl]benzonitrile;5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[benzo[g]fluorene-7,9'-fluorene]-9-carbonitrile;4-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[benzo[g]fluorene-7,9'-fluorene]-9-yl]benzonitrile;2'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[benzo[c]fluorene-7,9'-fluorene]-5-carbonitrile;5-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[benzo[g]fluorene-7,9'-fluorene]-9-carbonitrile;4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[benzo[g]fluorene-7,9'-fluorene]-9-yl]benzonitrile
CID 162067244
2,4-diphenyl-6-[1-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-4-yl]pyrimidine
CID 142491179
7'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9'-spirobi[fluorene]-2'-carbonitrile
CID 162776381
2,4-diphenyl-6-[4-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-3-yl]-1,3,5-triazine
CID 142491145
4-[4-phenyl-6-[3-[4-(3'-phenyl-9,9'-spirobi[fluorene]-2'-yl)phenyl]phenyl]-1,3,5-triazin-2-yl]benzonitrile;4-[4-phenyl-6-[4-[4-(3'-phenyl-9,9'-spirobi[fluorene]-2'-yl)phenyl]phenyl]-1,3,5-triazin-2-yl]benzonitrile;4-[4-phenyl-6-[4-(3'-phenyl-9,9'-spirobi[fluorene]-2'-yl)phenyl]-1,3,5-triazin-2-yl]benzonitrile
CID 160984017
2'-phenyl-N,N-bis(4-phenylphenyl)spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene-14,9'-fluorene]-11-amine
CID 134195004
7'-[3-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-5-pyridin-4-ylphenyl]-9,9'-spirobi[fluorene]-2'-carbonitrile
CID 171422032
4-[4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-2'-yl]phenyl]benzonitrile
CID 139476204
2,4-diphenyl-6-[3-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-4-yl]pyrimidine
CID 153284100
4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophen-3-yl]benzonitrile
CID 139381762
4-[4-(4-phenylphenyl)-6-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-10'-yl-1,3,5-triazin-2-yl]benzonitrile
CID 130261181
2,4-diphenyl-6-[1-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]dibenzothiophen-2-yl]-1,3,5-triazine
CID 142491281

Frequently Asked Questions

What is the IUPAC name of 4-[2'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-fluorene]-11-yl]benzonitrile?
The IUPAC name of 4-[2'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-fluorene]-11-yl]benzonitrile (CID 147588893) is 4-[2'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-fluorene]-11-yl]benzonitrile.
What is the SMILES notation for 4-[2'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-fluorene]-11-yl]benzonitrile?
The canonical SMILES for 4-[2'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-fluorene]-11-yl]benzonitrile is N#Cc1ccc(-c2cc3c(c4c2sc2ccccc24)-c2ccccc2C32c3ccccc3-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc32)cc1.
What is the InChIKey of 4-[2'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-fluorene]-11-yl]benzonitrile?
The InChIKey is FXWTYKXMKJTOBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H30N4S/c54-31-32-23-25-33(26-24-32)41-30-45-47(48-40-19-9-12-22-46(40)58-49(41)48)39-18-8-11-21-43(39)53(45)42-20-10-7-17-37(42)38-28-27-36(29-44(38)53)52-56-50(34-13-3-1-4-14-34)55-51(57-52)35-15-5-2-6-16-35/h1-30H.
What are the key properties of 4-[2'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-fluorene]-11-yl]benzonitrile?
4-[2'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-fluorene]-11-yl]benzonitrile has a molecular weight of 754.92 g/mol, XLogP of 13.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-fluorene]-11-yl]benzonitrile is sourced from PubChem (CID 147588893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).