4-[2-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-3-yl]cyclohexa-1,5-diene-1-carbonitrile

C47H32N4S — CID 139476235

IUPAC4-[2-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-3-yl]cyclohexa-1,5-diene-1-carbonitrile
SMILESN#CC1=CCC(c2cc3c(cc2C2=NC(c4ccccc4)N=C(c4ccccc4)N2)C2(c4ccccc4Sc4ccccc42)c2ccccc2-3)C=C1
InChIInChI=1S/C47H32N4S/c48-29-30-23-25-31(26-24-30)35-27-36-34-17-7-8-18-38(34)47(39-19-9-11-21-42(39)52-43-22-12-10-20-40(43)47)41(36)28-37(35)46-50-44(32-13-3-1-4-14-32)49-45(51-46)33-15-5-2-6-16-33/h1-25,27-28,31,44H,26H2,(H,49,50,51)
InChIKeyTWNCPODJDPSQFV-UHFFFAOYSA-N
MW684.87 g/mol
LogP10.50
Rot. Bonds4

About 4-[2-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-3-yl]cyclohexa-1,5-diene-1-carbonitrile

4-[2-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-3-yl]cyclohexa-1,5-diene-1-carbonitrile (PubChem CID 139476235) has the molecular formula C47H32N4S and a molecular weight of 684.87 g/mol. Its IUPAC name is 4-[2-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-3-yl]cyclohexa-1,5-diene-1-carbonitrile.

Molecular Properties

Compound Name4-[2-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-3-yl]cyclohexa-1,5-diene-1-carbonitrile
PubChem CID139476235
Molecular FormulaC47H32N4S
Molecular Weight684.87 g/mol
Exact Mass684.23
IUPAC Name4-[2-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-3-yl]cyclohexa-1,5-diene-1-carbonitrile
SMILESN#CC1=CCC(c2cc3c(cc2C2=NC(c4ccccc4)N=C(c4ccccc4)N2)C2(c4ccccc4Sc4ccccc42)c2ccccc2-3)C=C1
InChIInChI=1S/C47H32N4S/c48-29-30-23-25-31(26-24-30)35-27-36-34-17-7-8-18-38(34)47(39-19-9-11-21-42(39)52-43-22-12-10-20-40(43)47)41(36)28-37(35)46-50-44(32-13-3-1-4-14-32)49-45(51-46)33-15-5-2-6-16-33/h1-25,27-28,31,44H,26H2,(H,49,50,51)
InChIKeyTWNCPODJDPSQFV-UHFFFAOYSA-N
XLogP10.50
TPSA60.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.87
LogP ≤ 510.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[2-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-3-yl]cyclohexa-1,5-diene-1-carbonitrile with MolForge

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Related Compounds

2-phenyl-4-(4-phenylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,4-dihydro-1,3,5-triazine
CID 152940475
CID 146184467
CID 146184467
2-[3-[3-[9-[3-[3-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)phenyl]phenyl]thioxanthen-9-yl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 123724746
2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)-4-phenyl-6-(3-phenylphenyl)-1,4-dihydro-1,3,5-triazine
CID 142504632
8-[7'-[3-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-2'-yl]quinoline
CID 164793099
2-[4-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]spiro[fluorene-9,9'-xanthene]-3-amine
CID 139476231
4-[3-[3-(9,9-diphenylfluoren-2-yl)phenyl]phenyl]-2,6-diphenyl-1,4-dihydro-1,3,5-triazine
CID 139400710
2'-[3-[3-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)phenyl]phenyl]-10-phenylspiro[acridine-9,9'-fluorene]
CID 129263428
3-amino-5-[4'-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-4-yl]benzonitrile
CID 139476567
2-[5-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)naphthalen-1-yl]-4,6-diphenyl-1,4-dihydro-1,3,5-triazine
CID 146495104
10-phenyl-3'-[2-[3-[2-phenyl-6-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]phenyl]phenyl]spiro[acridine-9,9'-fluorene]
CID 129263303
4-[6-(2,4-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)-9,9'-spirobi[fluorene]-3-yl]-2,6-diphenyl-1,4-dihydro-1,3,5-triazine
CID 129157187

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-3-yl]cyclohexa-1,5-diene-1-carbonitrile?
The IUPAC name of 4-[2-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-3-yl]cyclohexa-1,5-diene-1-carbonitrile (CID 139476235) is 4-[2-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-3-yl]cyclohexa-1,5-diene-1-carbonitrile.
What is the SMILES notation for 4-[2-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-3-yl]cyclohexa-1,5-diene-1-carbonitrile?
The canonical SMILES for 4-[2-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-3-yl]cyclohexa-1,5-diene-1-carbonitrile is N#CC1=CCC(c2cc3c(cc2C2=NC(c4ccccc4)N=C(c4ccccc4)N2)C2(c4ccccc4Sc4ccccc42)c2ccccc2-3)C=C1.
What is the InChIKey of 4-[2-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-3-yl]cyclohexa-1,5-diene-1-carbonitrile?
The InChIKey is TWNCPODJDPSQFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H32N4S/c48-29-30-23-25-31(26-24-30)35-27-36-34-17-7-8-18-38(34)47(39-19-9-11-21-42(39)52-43-22-12-10-20-40(43)47)41(36)28-37(35)46-50-44(32-13-3-1-4-14-32)49-45(51-46)33-15-5-2-6-16-33/h1-25,27-28,31,44H,26H2,(H,49,50,51).
What are the key properties of 4-[2-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-3-yl]cyclohexa-1,5-diene-1-carbonitrile?
4-[2-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-3-yl]cyclohexa-1,5-diene-1-carbonitrile has a molecular weight of 684.87 g/mol, XLogP of 10.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-3-yl]cyclohexa-1,5-diene-1-carbonitrile is sourced from PubChem (CID 139476235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).