2-cyclohexa-2,4-dien-1-yl-4-(6'-dibenzothiophen-4-yl-9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)-6-phenyl-1,3,5-triazine

C55H39N3S — CID 139499514

IUPAC2-cyclohexa-2,4-dien-1-yl-4-(6'-dibenzothiophen-4-yl-9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)-6-phenyl-1,3,5-triazine
SMILESCC1(C)c2ccccc2C2(c3ccc(-c4cccc5c4sc4ccccc45)cc3-c3c(-c4nc(-c5ccccc5)nc(C5C=CC=CC5)n4)cccc32)c2ccccc21
InChIInChI=1S/C55H39N3S/c1-54(2)43-25-10-12-27-45(43)55(46-28-13-11-26-44(46)54)42-32-31-36(37-22-15-23-39-38-21-9-14-30-48(38)59-50(37)39)33-41(42)49-40(24-16-29-47(49)55)53-57-51(34-17-5-3-6-18-34)56-52(58-53)35-19-7-4-8-20-35/h3-19,21-33,35H,20H2,1-2H3
InChIKeyRTUUVKKESJPJJZ-UHFFFAOYSA-N
MW774.01 g/mol
LogP13.84
Rot. Bonds4

About 2-cyclohexa-2,4-dien-1-yl-4-(6'-dibenzothiophen-4-yl-9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)-6-phenyl-1,3,5-triazine

2-cyclohexa-2,4-dien-1-yl-4-(6'-dibenzothiophen-4-yl-9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)-6-phenyl-1,3,5-triazine (PubChem CID 139499514) has the molecular formula C55H39N3S and a molecular weight of 774.01 g/mol. Its IUPAC name is 2-cyclohexa-2,4-dien-1-yl-4-(6'-dibenzothiophen-4-yl-9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)-6-phenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-cyclohexa-2,4-dien-1-yl-4-(6'-dibenzothiophen-4-yl-9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)-6-phenyl-1,3,5-triazine
PubChem CID139499514
Molecular FormulaC55H39N3S
Molecular Weight774.01 g/mol
Exact Mass773.29
IUPAC Name2-cyclohexa-2,4-dien-1-yl-4-(6'-dibenzothiophen-4-yl-9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)-6-phenyl-1,3,5-triazine
SMILESCC1(C)c2ccccc2C2(c3ccc(-c4cccc5c4sc4ccccc45)cc3-c3c(-c4nc(-c5ccccc5)nc(C5C=CC=CC5)n4)cccc32)c2ccccc21
InChIInChI=1S/C55H39N3S/c1-54(2)43-25-10-12-27-45(43)55(46-28-13-11-26-44(46)54)42-32-31-36(37-22-15-23-39-38-21-9-14-30-48(38)59-50(37)39)33-41(42)49-40(24-16-29-47(49)55)53-57-51(34-17-5-3-6-18-34)56-52(58-53)35-19-7-4-8-20-35/h3-19,21-33,35H,20H2,1-2H3
InChIKeyRTUUVKKESJPJJZ-UHFFFAOYSA-N
XLogP13.84
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.01
LogP ≤ 513.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-cyclohexa-2,4-dien-1-yl-4-(6'-dibenzothiophen-4-yl-9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)-6-phenyl-1,3,5-triazine with MolForge

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Related Compounds

9-[2-[4-cyclohexa-2,4-dien-1-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-3-dibenzothiophen-4-ylcarbazole
CID 170137249
2-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-4-(9,9-dimethylfluoren-4-yl)-6-phenyl-1,3,5-triazine
CID 156828284
4-(9,9-dimethylfluoren-2-yl)-2-[5'-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 139499610
2-dibenzothiophen-3-yl-4-phenyl-6-[4'-[7-(4-phenyl-6-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene]-3-yl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2(7),3,5,8,10,12,15,17-nonaene]-4-yl]-1,3,5-triazine
CID 163446984
2-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-4-(2-phenylphenyl)-6-(9,9'-spirobi[fluorene]-4'-yl)-1,3,5-triazine
CID 166024922
2-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]-4-(9,9-dimethylfluoren-4-yl)-6-phenyl-1,3,5-triazine
CID 156828267
2-(4-dibenzothiophen-4-ylphenyl)-4-(9,9-dimethylfluoren-4-yl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 156828286
2-cyclohexa-2,4-dien-1-yl-4-[3-[3-(21,21-dimethyl-17-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaenyl)phenyl]phenyl]-6-phenyl-1,3,5-triazine
CID 146669719
4-cyclohexa-2,4-dien-1-yl-6-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-2-phenylpyrimidine
CID 137465892
2-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-4-(9,9-diphenylfluoren-4-yl)-6-phenyl-1,3,5-triazine
CID 166024873
2-[2-(7,7-dimethylfluoreno[4,3-b][1]benzothiol-10-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 118553019
2-(9,9-dimethyl-6'-phenanthren-9-ylspiro[anthracene-10,9'-fluorene]-4'-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 153293234

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-2,4-dien-1-yl-4-(6'-dibenzothiophen-4-yl-9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)-6-phenyl-1,3,5-triazine?
The IUPAC name of 2-cyclohexa-2,4-dien-1-yl-4-(6'-dibenzothiophen-4-yl-9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)-6-phenyl-1,3,5-triazine (CID 139499514) is 2-cyclohexa-2,4-dien-1-yl-4-(6'-dibenzothiophen-4-yl-9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)-6-phenyl-1,3,5-triazine.
What is the SMILES notation for 2-cyclohexa-2,4-dien-1-yl-4-(6'-dibenzothiophen-4-yl-9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)-6-phenyl-1,3,5-triazine?
The canonical SMILES for 2-cyclohexa-2,4-dien-1-yl-4-(6'-dibenzothiophen-4-yl-9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)-6-phenyl-1,3,5-triazine is CC1(C)c2ccccc2C2(c3ccc(-c4cccc5c4sc4ccccc45)cc3-c3c(-c4nc(-c5ccccc5)nc(C5C=CC=CC5)n4)cccc32)c2ccccc21.
What is the InChIKey of 2-cyclohexa-2,4-dien-1-yl-4-(6'-dibenzothiophen-4-yl-9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)-6-phenyl-1,3,5-triazine?
The InChIKey is RTUUVKKESJPJJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H39N3S/c1-54(2)43-25-10-12-27-45(43)55(46-28-13-11-26-44(46)54)42-32-31-36(37-22-15-23-39-38-21-9-14-30-48(38)59-50(37)39)33-41(42)49-40(24-16-29-47(49)55)53-57-51(34-17-5-3-6-18-34)56-52(58-53)35-19-7-4-8-20-35/h3-19,21-33,35H,20H2,1-2H3.
What are the key properties of 2-cyclohexa-2,4-dien-1-yl-4-(6'-dibenzothiophen-4-yl-9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)-6-phenyl-1,3,5-triazine?
2-cyclohexa-2,4-dien-1-yl-4-(6'-dibenzothiophen-4-yl-9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)-6-phenyl-1,3,5-triazine has a molecular weight of 774.01 g/mol, XLogP of 13.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexa-2,4-dien-1-yl-4-(6'-dibenzothiophen-4-yl-9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 139499514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).